diff --git a/emmet-api/emmet/api/routes/materials/synthesis/data_adaptor_synpro.py b/emmet-api/emmet/api/routes/materials/synthesis/data_adaptor_synpro.py index 079a07fa4f..db24a02d72 100644 --- a/emmet-api/emmet/api/routes/materials/synthesis/data_adaptor_synpro.py +++ b/emmet-api/emmet/api/routes/materials/synthesis/data_adaptor_synpro.py @@ -48,7 +48,7 @@ def convert_conditions(cond, op_type): } -all_posible_ops = set() +all_posible_ops: set[str] = set() def convert_op(op): diff --git a/emmet-api/requirements/ubuntu-latest_py3.11.txt b/emmet-api/requirements/ubuntu-latest_py3.11.txt index fa2b14fb42..79a9903560 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.11.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.11.txt @@ -18,19 +18,19 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -boto3==1.42.89 +boto3==1.43.5 # via emmet-api (pyproject.toml) -botocore==1.42.89 +botocore==1.43.5 # via # boto3 # s3transfer bytecode==0.17.0 # via ddtrace -certifi==2026.2.25 +certifi==2026.4.22 # via requests charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via uvicorn contourpy==1.3.3 # via matplotlib @@ -40,11 +40,11 @@ ddtrace==4.3.0 # via emmet-api (pyproject.toml) dnspython==2.8.0 # via pymongo -emmet-core==0.86.4rc0 +emmet-core==0.86.4 # via emmet-api (pyproject.toml) envier==0.6.1 # via ddtrace -fastapi==0.136.0 +fastapi==0.136.1 # via emmet-api (pyproject.toml) fonttools==4.62.1 # via matplotlib @@ -52,7 +52,7 @@ gunicorn==24.1.1 # via emmet-api (pyproject.toml) h11==0.16.0 # via uvicorn -idna==3.11 +idna==3.13 # via # anyio # requests @@ -74,9 +74,9 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core monty==2026.2.18 # via @@ -88,7 +88,7 @@ mp-pyrho==0.5.1 # via pymatgen-analysis-defects mpmath==1.3.0 # via sympy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via @@ -109,11 +109,11 @@ numpy==2.4.4 # shapely # spglib # tifffile -opentelemetry-api==1.41.0 +opentelemetry-api==1.41.1 # via ddtrace -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # gunicorn # lazy-loader @@ -135,26 +135,26 @@ pubchempy==1.0.5 # via emmet-core pybtex==0.26.1 # via emmet-core -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # fastapi # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # mp-pyrho # pymatgen-analysis-alloys # pymatgen-analysis-defects # pymatgen-io-validation -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-api (pyproject.toml) pymatgen-analysis-defects==2026.3.20 # via emmet-api (pyproject.toml) @@ -164,7 +164,7 @@ pymatgen-io-validation==0.1.2 # via # emmet-api (pyproject.toml) # emmet-core -pymongo==4.16.0 +pymongo==4.17.0 # via emmet-api (pyproject.toml) pyparsing==3.3.2 # via @@ -185,7 +185,7 @@ requests==2.33.1 # pymatgen-io-validation ruamel-yaml==0.19.1 # via monty -s3transfer==0.16.0 +s3transfer==0.17.0 # via boto3 scikit-image==0.26.0 # via pymatgen-analysis-defects @@ -239,7 +239,7 @@ urllib3==2.6.3 # via # botocore # requests -uvicorn==0.44.0 +uvicorn==0.46.0 # via emmet-api (pyproject.toml) wrapt==2.1.2 # via ddtrace diff --git a/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt b/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt index 64ad60c4a3..1af27322c7 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt @@ -16,13 +16,15 @@ asgi-logger==0.1.0 # via emmet-api (pyproject.toml) asgiref==3.11.1 # via asgi-logger +ast-serialize==0.3.0 + # via mypy bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -boto3==1.42.89 +boto3==1.43.5 # via emmet-api (pyproject.toml) -botocore==1.42.89 +botocore==1.43.5 # via # boto3 # s3transfer @@ -30,7 +32,7 @@ bracex==2.6 # via wcmatch bytecode==0.17.0 # via ddtrace -certifi==2026.2.25 +certifi==2026.4.22 # via # httpcore # httpx @@ -39,7 +41,7 @@ cfgv==3.5.0 # via pre-commit charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via # mkdocs # uvicorn @@ -57,15 +59,15 @@ distlib==0.4.0 # via virtualenv dnspython==2.8.0 # via pymongo -emmet-core==0.86.4rc0 +emmet-core==0.86.4 # via emmet-api (pyproject.toml) envier==0.6.1 # via ddtrace execnet==2.1.2 # via pytest-xdist -fastapi==0.136.0 +fastapi==0.136.1 # via emmet-api (pyproject.toml) -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -89,9 +91,9 @@ httpcore==1.0.9 # via httpx httpx==0.28.1 # via starlette -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via # anyio # httpx @@ -127,11 +129,11 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -librt==0.9.0 +librt==0.10.0 # via mypy livereload==2.7.1 # via emmet-api (pyproject.toml) -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core markdown==3.10.2 # via @@ -146,7 +148,7 @@ markupsafe==3.0.3 # mkdocs # mkdocs-autorefs # mkdocstrings -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core mccabe==0.7.0 # via flake8 @@ -199,13 +201,13 @@ mp-pyrho==0.5.1 # via pymatgen-analysis-defects mpmath==1.3.0 # via sympy -mypy==1.20.1 +mypy==2.0.0 # via emmet-api (pyproject.toml) mypy-extensions==1.1.0 # via # emmet-api (pyproject.toml) # mypy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly natsort==8.4.0 # via mkdocs-awesome-pages-plugin @@ -230,11 +232,11 @@ numpy==2.4.4 # shapely # spglib # tifffile -opentelemetry-api==1.41.0 +opentelemetry-api==1.41.1 # via ddtrace -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # gunicorn # lazy-loader @@ -248,7 +250,7 @@ palettable==3.3.3 # via pymatgen-core pandas==3.0.2 # via pymatgen-core -pathspec==1.0.4 +pathspec==1.1.1 # via # mkdocs # mypy @@ -268,7 +270,7 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-api (pyproject.toml) pubchempy==1.0.5 # via emmet-core @@ -278,15 +280,15 @@ pycodestyle==2.14.0 # via # emmet-api (pyproject.toml) # flake8 -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # fastapi # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation @@ -298,14 +300,14 @@ pygments==2.20.0 # via # mkdocs-material # pytest -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # mp-pyrho # pymatgen-analysis-alloys # pymatgen-analysis-defects # pymatgen-io-validation -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-api (pyproject.toml) pymatgen-analysis-defects==2026.3.20 # via emmet-api (pyproject.toml) @@ -343,13 +345,13 @@ python-dateutil==2.9.0.post0 # ghp-import # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings -python-multipart==0.0.26 +python-multipart==0.0.27 # via starlette -pytz==2026.1.post1 +pytz==2026.2 # via mongomock pyyaml==6.0.3 # via @@ -369,7 +371,7 @@ requests==2.33.1 # pymatgen-io-validation ruamel-yaml==0.19.1 # via monty -s3transfer==0.16.0 +s3transfer==0.17.0 # via boto3 scikit-image==0.26.0 # via pymatgen-analysis-defects @@ -407,7 +409,7 @@ tqdm==4.67.3 # via pymatgen-core typeguard==4.5.1 # via inflect -types-requests==2.33.0.20260408 +types-requests==2.33.0.20260503 # via emmet-api (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-api (pyproject.toml) @@ -438,9 +440,9 @@ urllib3==2.6.3 # botocore # requests # types-requests -uvicorn==0.44.0 +uvicorn==0.46.0 # via emmet-api (pyproject.toml) -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit watchdog==6.0.0 # via mkdocs diff --git a/emmet-api/requirements/ubuntu-latest_py3.12.txt b/emmet-api/requirements/ubuntu-latest_py3.12.txt index cd1ea407ef..1577f882d5 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.12.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.12.txt @@ -18,19 +18,19 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -boto3==1.42.89 +boto3==1.43.5 # via emmet-api (pyproject.toml) -botocore==1.42.89 +botocore==1.43.5 # via # boto3 # s3transfer bytecode==0.17.0 # via ddtrace -certifi==2026.2.25 +certifi==2026.4.22 # via requests charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via uvicorn contourpy==1.3.3 # via matplotlib @@ -40,11 +40,11 @@ ddtrace==4.3.0 # via emmet-api (pyproject.toml) dnspython==2.8.0 # via pymongo -emmet-core==0.86.4rc0 +emmet-core==0.86.4 # via emmet-api (pyproject.toml) envier==0.6.1 # via ddtrace -fastapi==0.136.0 +fastapi==0.136.1 # via emmet-api (pyproject.toml) fonttools==4.62.1 # via matplotlib @@ -52,7 +52,7 @@ gunicorn==24.1.1 # via emmet-api (pyproject.toml) h11==0.16.0 # via uvicorn -idna==3.11 +idna==3.13 # via # anyio # requests @@ -74,9 +74,9 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core monty==2026.2.18 # via @@ -88,7 +88,7 @@ mp-pyrho==0.5.1 # via pymatgen-analysis-defects mpmath==1.3.0 # via sympy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via @@ -109,11 +109,11 @@ numpy==2.4.4 # shapely # spglib # tifffile -opentelemetry-api==1.41.0 +opentelemetry-api==1.41.1 # via ddtrace -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # gunicorn # lazy-loader @@ -135,26 +135,26 @@ pubchempy==1.0.5 # via emmet-core pybtex==0.26.1 # via emmet-core -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # fastapi # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # mp-pyrho # pymatgen-analysis-alloys # pymatgen-analysis-defects # pymatgen-io-validation -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-api (pyproject.toml) pymatgen-analysis-defects==2026.3.20 # via emmet-api (pyproject.toml) @@ -164,7 +164,7 @@ pymatgen-io-validation==0.1.2 # via # emmet-api (pyproject.toml) # emmet-core -pymongo==4.16.0 +pymongo==4.17.0 # via emmet-api (pyproject.toml) pyparsing==3.3.2 # via @@ -185,7 +185,7 @@ requests==2.33.1 # pymatgen-io-validation ruamel-yaml==0.19.1 # via monty -s3transfer==0.16.0 +s3transfer==0.17.0 # via boto3 scikit-image==0.26.0 # via pymatgen-analysis-defects @@ -209,7 +209,7 @@ sympy==1.14.0 # via pymatgen-core tabulate==0.10.0 # via pymatgen-core -tifffile==2026.4.11 +tifffile==2026.5.2 # via scikit-image tqdm==4.67.3 # via pymatgen-core @@ -238,7 +238,7 @@ urllib3==2.6.3 # via # botocore # requests -uvicorn==0.44.0 +uvicorn==0.46.0 # via emmet-api (pyproject.toml) wrapt==2.1.2 # via ddtrace diff --git a/emmet-api/requirements/ubuntu-latest_py3.12_extras.txt b/emmet-api/requirements/ubuntu-latest_py3.12_extras.txt index 1efaf3392d..64e7d825be 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.12_extras.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.12_extras.txt @@ -16,13 +16,15 @@ asgi-logger==0.1.0 # via emmet-api (pyproject.toml) asgiref==3.11.1 # via asgi-logger +ast-serialize==0.3.0 + # via mypy bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -boto3==1.42.89 +boto3==1.43.5 # via emmet-api (pyproject.toml) -botocore==1.42.89 +botocore==1.43.5 # via # boto3 # s3transfer @@ -30,7 +32,7 @@ bracex==2.6 # via wcmatch bytecode==0.17.0 # via ddtrace -certifi==2026.2.25 +certifi==2026.4.22 # via # httpcore # httpx @@ -39,7 +41,7 @@ cfgv==3.5.0 # via pre-commit charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via # mkdocs # uvicorn @@ -57,15 +59,15 @@ distlib==0.4.0 # via virtualenv dnspython==2.8.0 # via pymongo -emmet-core==0.86.4rc0 +emmet-core==0.86.4 # via emmet-api (pyproject.toml) envier==0.6.1 # via ddtrace execnet==2.1.2 # via pytest-xdist -fastapi==0.136.0 +fastapi==0.136.1 # via emmet-api (pyproject.toml) -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -89,9 +91,9 @@ httpcore==1.0.9 # via httpx httpx==0.28.1 # via starlette -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via # anyio # httpx @@ -127,11 +129,11 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -librt==0.9.0 +librt==0.10.0 # via mypy livereload==2.7.1 # via emmet-api (pyproject.toml) -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core markdown==3.10.2 # via @@ -146,7 +148,7 @@ markupsafe==3.0.3 # mkdocs # mkdocs-autorefs # mkdocstrings -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core mccabe==0.7.0 # via flake8 @@ -199,13 +201,13 @@ mp-pyrho==0.5.1 # via pymatgen-analysis-defects mpmath==1.3.0 # via sympy -mypy==1.20.1 +mypy==2.0.0 # via emmet-api (pyproject.toml) mypy-extensions==1.1.0 # via # emmet-api (pyproject.toml) # mypy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly natsort==8.4.0 # via mkdocs-awesome-pages-plugin @@ -230,11 +232,11 @@ numpy==2.4.4 # shapely # spglib # tifffile -opentelemetry-api==1.41.0 +opentelemetry-api==1.41.1 # via ddtrace -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # gunicorn # lazy-loader @@ -248,7 +250,7 @@ palettable==3.3.3 # via pymatgen-core pandas==3.0.2 # via pymatgen-core -pathspec==1.0.4 +pathspec==1.1.1 # via # mkdocs # mypy @@ -268,7 +270,7 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-api (pyproject.toml) pubchempy==1.0.5 # via emmet-core @@ -278,15 +280,15 @@ pycodestyle==2.14.0 # via # emmet-api (pyproject.toml) # flake8 -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # fastapi # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation @@ -298,14 +300,14 @@ pygments==2.20.0 # via # mkdocs-material # pytest -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # mp-pyrho # pymatgen-analysis-alloys # pymatgen-analysis-defects # pymatgen-io-validation -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-api (pyproject.toml) pymatgen-analysis-defects==2026.3.20 # via emmet-api (pyproject.toml) @@ -343,13 +345,13 @@ python-dateutil==2.9.0.post0 # ghp-import # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings -python-multipart==0.0.26 +python-multipart==0.0.27 # via starlette -pytz==2026.1.post1 +pytz==2026.2 # via mongomock pyyaml==6.0.3 # via @@ -369,7 +371,7 @@ requests==2.33.1 # pymatgen-io-validation ruamel-yaml==0.19.1 # via monty -s3transfer==0.16.0 +s3transfer==0.17.0 # via boto3 scikit-image==0.26.0 # via pymatgen-analysis-defects @@ -399,7 +401,7 @@ sympy==1.14.0 # via pymatgen-core tabulate==0.10.0 # via pymatgen-core -tifffile==2026.4.11 +tifffile==2026.5.2 # via scikit-image tornado==6.5.5 # via livereload @@ -407,7 +409,7 @@ tqdm==4.67.3 # via pymatgen-core typeguard==4.5.1 # via inflect -types-requests==2.33.0.20260408 +types-requests==2.33.0.20260503 # via emmet-api (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-api (pyproject.toml) @@ -437,9 +439,9 @@ urllib3==2.6.3 # botocore # requests # types-requests -uvicorn==0.44.0 +uvicorn==0.46.0 # via emmet-api (pyproject.toml) -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit watchdog==6.0.0 # via mkdocs diff --git a/emmet-api/requirements/ubuntu-latest_py3.13.txt b/emmet-api/requirements/ubuntu-latest_py3.13.txt index c6ee596963..eebeeee535 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.13.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.13.txt @@ -18,19 +18,19 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -boto3==1.42.89 +boto3==1.43.5 # via emmet-api (pyproject.toml) -botocore==1.42.89 +botocore==1.43.5 # via # boto3 # s3transfer bytecode==0.17.0 # via ddtrace -certifi==2026.2.25 +certifi==2026.4.22 # via requests charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via uvicorn contourpy==1.3.3 # via matplotlib @@ -40,11 +40,11 @@ ddtrace==4.3.0 # via emmet-api (pyproject.toml) dnspython==2.8.0 # via pymongo -emmet-core==0.86.4rc0 +emmet-core==0.86.4 # via emmet-api (pyproject.toml) envier==0.6.1 # via ddtrace -fastapi==0.136.0 +fastapi==0.136.1 # via emmet-api (pyproject.toml) fonttools==4.62.1 # via matplotlib @@ -52,7 +52,7 @@ gunicorn==24.1.1 # via emmet-api (pyproject.toml) h11==0.16.0 # via uvicorn -idna==3.11 +idna==3.13 # via # anyio # requests @@ -74,9 +74,9 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core monty==2026.2.18 # via @@ -88,7 +88,7 @@ mp-pyrho==0.5.1 # via pymatgen-analysis-defects mpmath==1.3.0 # via sympy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via @@ -109,11 +109,11 @@ numpy==2.4.4 # shapely # spglib # tifffile -opentelemetry-api==1.41.0 +opentelemetry-api==1.41.1 # via ddtrace -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # gunicorn # lazy-loader @@ -135,26 +135,26 @@ pubchempy==1.0.5 # via emmet-core pybtex==0.26.1 # via emmet-core -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # fastapi # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # mp-pyrho # pymatgen-analysis-alloys # pymatgen-analysis-defects # pymatgen-io-validation -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-api (pyproject.toml) pymatgen-analysis-defects==2026.3.20 # via emmet-api (pyproject.toml) @@ -164,7 +164,7 @@ pymatgen-io-validation==0.1.2 # via # emmet-api (pyproject.toml) # emmet-core -pymongo==4.16.0 +pymongo==4.17.0 # via emmet-api (pyproject.toml) pyparsing==3.3.2 # via @@ -185,7 +185,7 @@ requests==2.33.1 # pymatgen-io-validation ruamel-yaml==0.19.1 # via monty -s3transfer==0.16.0 +s3transfer==0.17.0 # via boto3 scikit-image==0.26.0 # via pymatgen-analysis-defects @@ -209,7 +209,7 @@ sympy==1.14.0 # via pymatgen-core tabulate==0.10.0 # via pymatgen-core -tifffile==2026.4.11 +tifffile==2026.5.2 # via scikit-image tqdm==4.67.3 # via pymatgen-core @@ -235,7 +235,7 @@ urllib3==2.6.3 # via # botocore # requests -uvicorn==0.44.0 +uvicorn==0.46.0 # via emmet-api (pyproject.toml) wrapt==2.1.2 # via ddtrace diff --git a/emmet-api/requirements/ubuntu-latest_py3.13_extras.txt b/emmet-api/requirements/ubuntu-latest_py3.13_extras.txt index 76e8149258..742a9c820c 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.13_extras.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.13_extras.txt @@ -16,13 +16,15 @@ asgi-logger==0.1.0 # via emmet-api (pyproject.toml) asgiref==3.11.1 # via asgi-logger +ast-serialize==0.3.0 + # via mypy bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -boto3==1.42.89 +boto3==1.43.5 # via emmet-api (pyproject.toml) -botocore==1.42.89 +botocore==1.43.5 # via # boto3 # s3transfer @@ -30,7 +32,7 @@ bracex==2.6 # via wcmatch bytecode==0.17.0 # via ddtrace -certifi==2026.2.25 +certifi==2026.4.22 # via # httpcore # httpx @@ -39,7 +41,7 @@ cfgv==3.5.0 # via pre-commit charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via # mkdocs # uvicorn @@ -57,15 +59,15 @@ distlib==0.4.0 # via virtualenv dnspython==2.8.0 # via pymongo -emmet-core==0.86.4rc0 +emmet-core==0.86.4 # via emmet-api (pyproject.toml) envier==0.6.1 # via ddtrace execnet==2.1.2 # via pytest-xdist -fastapi==0.136.0 +fastapi==0.136.1 # via emmet-api (pyproject.toml) -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -89,9 +91,9 @@ httpcore==1.0.9 # via httpx httpx==0.28.1 # via starlette -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via # anyio # httpx @@ -127,11 +129,11 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -librt==0.9.0 +librt==0.10.0 # via mypy livereload==2.7.1 # via emmet-api (pyproject.toml) -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core markdown==3.10.2 # via @@ -146,7 +148,7 @@ markupsafe==3.0.3 # mkdocs # mkdocs-autorefs # mkdocstrings -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core mccabe==0.7.0 # via flake8 @@ -199,13 +201,13 @@ mp-pyrho==0.5.1 # via pymatgen-analysis-defects mpmath==1.3.0 # via sympy -mypy==1.20.1 +mypy==2.0.0 # via emmet-api (pyproject.toml) mypy-extensions==1.1.0 # via # emmet-api (pyproject.toml) # mypy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly natsort==8.4.0 # via mkdocs-awesome-pages-plugin @@ -230,11 +232,11 @@ numpy==2.4.4 # shapely # spglib # tifffile -opentelemetry-api==1.41.0 +opentelemetry-api==1.41.1 # via ddtrace -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # gunicorn # lazy-loader @@ -248,7 +250,7 @@ palettable==3.3.3 # via pymatgen-core pandas==3.0.2 # via pymatgen-core -pathspec==1.0.4 +pathspec==1.1.1 # via # mkdocs # mypy @@ -268,7 +270,7 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-api (pyproject.toml) pubchempy==1.0.5 # via emmet-core @@ -278,15 +280,15 @@ pycodestyle==2.14.0 # via # emmet-api (pyproject.toml) # flake8 -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # fastapi # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation @@ -298,14 +300,14 @@ pygments==2.20.0 # via # mkdocs-material # pytest -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # mp-pyrho # pymatgen-analysis-alloys # pymatgen-analysis-defects # pymatgen-io-validation -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-api (pyproject.toml) pymatgen-analysis-defects==2026.3.20 # via emmet-api (pyproject.toml) @@ -343,13 +345,13 @@ python-dateutil==2.9.0.post0 # ghp-import # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings -python-multipart==0.0.26 +python-multipart==0.0.27 # via starlette -pytz==2026.1.post1 +pytz==2026.2 # via mongomock pyyaml==6.0.3 # via @@ -369,7 +371,7 @@ requests==2.33.1 # pymatgen-io-validation ruamel-yaml==0.19.1 # via monty -s3transfer==0.16.0 +s3transfer==0.17.0 # via boto3 scikit-image==0.26.0 # via pymatgen-analysis-defects @@ -399,7 +401,7 @@ sympy==1.14.0 # via pymatgen-core tabulate==0.10.0 # via pymatgen-core -tifffile==2026.4.11 +tifffile==2026.5.2 # via scikit-image tornado==6.5.5 # via livereload @@ -407,7 +409,7 @@ tqdm==4.67.3 # via pymatgen-core typeguard==4.5.1 # via inflect -types-requests==2.33.0.20260408 +types-requests==2.33.0.20260503 # via emmet-api (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-api (pyproject.toml) @@ -433,9 +435,9 @@ urllib3==2.6.3 # botocore # requests # types-requests -uvicorn==0.44.0 +uvicorn==0.46.0 # via emmet-api (pyproject.toml) -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit watchdog==6.0.0 # via mkdocs diff --git a/emmet-api/requirements/ubuntu-latest_py3.14.txt b/emmet-api/requirements/ubuntu-latest_py3.14.txt index c6ee596963..134bf9b9af 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.14.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.14.txt @@ -1,8 +1,8 @@ # -# This file is autogenerated by pip-compile with Python 3.13 +# This file is autogenerated by pip-compile with Python 3.14 # by the following command: # -# pip-compile --output-file=requirements/ubuntu-latest_py3.13.txt +# pip-compile --output-file=requirements/ubuntu-latest_py3.14.txt # annotated-doc==0.0.4 # via fastapi @@ -18,19 +18,19 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -boto3==1.42.89 +boto3==1.43.5 # via emmet-api (pyproject.toml) -botocore==1.42.89 +botocore==1.43.5 # via # boto3 # s3transfer bytecode==0.17.0 # via ddtrace -certifi==2026.2.25 +certifi==2026.4.22 # via requests charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via uvicorn contourpy==1.3.3 # via matplotlib @@ -40,11 +40,11 @@ ddtrace==4.3.0 # via emmet-api (pyproject.toml) dnspython==2.8.0 # via pymongo -emmet-core==0.86.4rc0 +emmet-core==0.86.4 # via emmet-api (pyproject.toml) envier==0.6.1 # via ddtrace -fastapi==0.136.0 +fastapi==0.136.1 # via emmet-api (pyproject.toml) fonttools==4.62.1 # via matplotlib @@ -52,7 +52,7 @@ gunicorn==24.1.1 # via emmet-api (pyproject.toml) h11==0.16.0 # via uvicorn -idna==3.11 +idna==3.13 # via # anyio # requests @@ -74,9 +74,9 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core monty==2026.2.18 # via @@ -88,7 +88,7 @@ mp-pyrho==0.5.1 # via pymatgen-analysis-defects mpmath==1.3.0 # via sympy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via @@ -109,11 +109,11 @@ numpy==2.4.4 # shapely # spglib # tifffile -opentelemetry-api==1.41.0 +opentelemetry-api==1.41.1 # via ddtrace -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # gunicorn # lazy-loader @@ -135,26 +135,26 @@ pubchempy==1.0.5 # via emmet-core pybtex==0.26.1 # via emmet-core -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # fastapi # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # mp-pyrho # pymatgen-analysis-alloys # pymatgen-analysis-defects # pymatgen-io-validation -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-api (pyproject.toml) pymatgen-analysis-defects==2026.3.20 # via emmet-api (pyproject.toml) @@ -164,7 +164,7 @@ pymatgen-io-validation==0.1.2 # via # emmet-api (pyproject.toml) # emmet-core -pymongo==4.16.0 +pymongo==4.17.0 # via emmet-api (pyproject.toml) pyparsing==3.3.2 # via @@ -185,7 +185,7 @@ requests==2.33.1 # pymatgen-io-validation ruamel-yaml==0.19.1 # via monty -s3transfer==0.16.0 +s3transfer==0.17.0 # via boto3 scikit-image==0.26.0 # via pymatgen-analysis-defects @@ -209,7 +209,7 @@ sympy==1.14.0 # via pymatgen-core tabulate==0.10.0 # via pymatgen-core -tifffile==2026.4.11 +tifffile==2026.5.2 # via scikit-image tqdm==4.67.3 # via pymatgen-core @@ -235,7 +235,7 @@ urllib3==2.6.3 # via # botocore # requests -uvicorn==0.44.0 +uvicorn==0.46.0 # via emmet-api (pyproject.toml) wrapt==2.1.2 # via ddtrace diff --git a/emmet-api/requirements/ubuntu-latest_py3.14_extras.txt b/emmet-api/requirements/ubuntu-latest_py3.14_extras.txt index 76e8149258..69946094c3 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.14_extras.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.14_extras.txt @@ -1,8 +1,8 @@ # -# This file is autogenerated by pip-compile with Python 3.13 +# This file is autogenerated by pip-compile with Python 3.14 # by the following command: # -# pip-compile --all-extras --output-file=requirements/ubuntu-latest_py3.13_extras.txt +# pip-compile --all-extras --output-file=requirements/ubuntu-latest_py3.14_extras.txt # annotated-doc==0.0.4 # via fastapi @@ -16,13 +16,15 @@ asgi-logger==0.1.0 # via emmet-api (pyproject.toml) asgiref==3.11.1 # via asgi-logger +ast-serialize==0.3.0 + # via mypy bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -boto3==1.42.89 +boto3==1.43.5 # via emmet-api (pyproject.toml) -botocore==1.42.89 +botocore==1.43.5 # via # boto3 # s3transfer @@ -30,7 +32,7 @@ bracex==2.6 # via wcmatch bytecode==0.17.0 # via ddtrace -certifi==2026.2.25 +certifi==2026.4.22 # via # httpcore # httpx @@ -39,7 +41,7 @@ cfgv==3.5.0 # via pre-commit charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via # mkdocs # uvicorn @@ -57,15 +59,15 @@ distlib==0.4.0 # via virtualenv dnspython==2.8.0 # via pymongo -emmet-core==0.86.4rc0 +emmet-core==0.86.4 # via emmet-api (pyproject.toml) envier==0.6.1 # via ddtrace execnet==2.1.2 # via pytest-xdist -fastapi==0.136.0 +fastapi==0.136.1 # via emmet-api (pyproject.toml) -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -89,9 +91,9 @@ httpcore==1.0.9 # via httpx httpx==0.28.1 # via starlette -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via # anyio # httpx @@ -127,11 +129,11 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -librt==0.9.0 +librt==0.10.0 # via mypy livereload==2.7.1 # via emmet-api (pyproject.toml) -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core markdown==3.10.2 # via @@ -146,7 +148,7 @@ markupsafe==3.0.3 # mkdocs # mkdocs-autorefs # mkdocstrings -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core mccabe==0.7.0 # via flake8 @@ -199,13 +201,13 @@ mp-pyrho==0.5.1 # via pymatgen-analysis-defects mpmath==1.3.0 # via sympy -mypy==1.20.1 +mypy==2.0.0 # via emmet-api (pyproject.toml) mypy-extensions==1.1.0 # via # emmet-api (pyproject.toml) # mypy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly natsort==8.4.0 # via mkdocs-awesome-pages-plugin @@ -230,11 +232,11 @@ numpy==2.4.4 # shapely # spglib # tifffile -opentelemetry-api==1.41.0 +opentelemetry-api==1.41.1 # via ddtrace -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # gunicorn # lazy-loader @@ -248,7 +250,7 @@ palettable==3.3.3 # via pymatgen-core pandas==3.0.2 # via pymatgen-core -pathspec==1.0.4 +pathspec==1.1.1 # via # mkdocs # mypy @@ -268,7 +270,7 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-api (pyproject.toml) pubchempy==1.0.5 # via emmet-core @@ -278,15 +280,15 @@ pycodestyle==2.14.0 # via # emmet-api (pyproject.toml) # flake8 -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # fastapi # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation @@ -298,14 +300,14 @@ pygments==2.20.0 # via # mkdocs-material # pytest -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # mp-pyrho # pymatgen-analysis-alloys # pymatgen-analysis-defects # pymatgen-io-validation -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-api (pyproject.toml) pymatgen-analysis-defects==2026.3.20 # via emmet-api (pyproject.toml) @@ -343,13 +345,13 @@ python-dateutil==2.9.0.post0 # ghp-import # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings -python-multipart==0.0.26 +python-multipart==0.0.27 # via starlette -pytz==2026.1.post1 +pytz==2026.2 # via mongomock pyyaml==6.0.3 # via @@ -369,7 +371,7 @@ requests==2.33.1 # pymatgen-io-validation ruamel-yaml==0.19.1 # via monty -s3transfer==0.16.0 +s3transfer==0.17.0 # via boto3 scikit-image==0.26.0 # via pymatgen-analysis-defects @@ -399,7 +401,7 @@ sympy==1.14.0 # via pymatgen-core tabulate==0.10.0 # via pymatgen-core -tifffile==2026.4.11 +tifffile==2026.5.2 # via scikit-image tornado==6.5.5 # via livereload @@ -407,7 +409,7 @@ tqdm==4.67.3 # via pymatgen-core typeguard==4.5.1 # via inflect -types-requests==2.33.0.20260408 +types-requests==2.33.0.20260503 # via emmet-api (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-api (pyproject.toml) @@ -433,9 +435,9 @@ urllib3==2.6.3 # botocore # requests # types-requests -uvicorn==0.44.0 +uvicorn==0.46.0 # via emmet-api (pyproject.toml) -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit watchdog==6.0.0 # via mkdocs diff --git a/emmet-archival/requirements/ubuntu-latest_py3.11.txt b/emmet-archival/requirements/ubuntu-latest_py3.11.txt index 736f7faf90..da57ac61c1 100644 --- a/emmet-archival/requirements/ubuntu-latest_py3.11.txt +++ b/emmet-archival/requirements/ubuntu-latest_py3.11.txt @@ -6,13 +6,13 @@ # annotated-types==0.7.0 # via pydantic -backports-zstd==1.3.0 ; python_version < "3.14" +backports-zstd==1.4.0 ; python_version < "3.14" # via emmet-archival (pyproject.toml) bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -certifi==2026.2.25 +certifi==2026.4.22 # via requests charset-normalizer==3.4.7 # via requests @@ -22,7 +22,7 @@ cycler==0.12.1 # via matplotlib donfig==0.8.1.post1 # via zarr -emmet-core==0.86.3 +emmet-core==0.86.4 # via emmet-archival (pyproject.toml) fonttools==4.62.1 # via matplotlib @@ -30,25 +30,29 @@ google-crc32c==1.8.0 # via zarr h5py==3.16.0 # via emmet-archival (pyproject.toml) -idna==3.11 +idna==3.13 # via requests +inflect==7.5.0 + # via emmet-core joblib==1.5.3 # via pymatgen-core kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core monty==2026.2.18 # via # emmet-core # pymatgen-core +more-itertools==11.0.2 + # via inflect mpmath==1.3.0 # via sympy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via pymatgen-core @@ -67,9 +71,9 @@ numpy==2.4.4 # scipy # spglib # zarr -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # plotly @@ -84,22 +88,24 @@ pillow==12.2.0 # via matplotlib plotly==6.7.0 # via pymatgen-core -pyarrow==23.0.1 +pubchempy==1.0.5 + # via emmet-core +pyarrow==24.0.0 # via emmet-archival (pyproject.toml) pybtex==0.26.1 # via emmet-core -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # pymatgen-io-validation @@ -141,6 +147,8 @@ tabulate==0.10.0 # via pymatgen-core tqdm==4.67.3 # via pymatgen-core +typeguard==4.5.1 + # via inflect typing-extensions==4.15.0 # via # blake3 @@ -149,6 +157,7 @@ typing-extensions==4.15.0 # pydantic # pydantic-core # spglib + # typeguard # typing-inspection # zarr typing-inspection==0.4.2 diff --git a/emmet-archival/requirements/ubuntu-latest_py3.11_extras.txt b/emmet-archival/requirements/ubuntu-latest_py3.11_extras.txt index 837491ec4a..f2e5f10a7c 100644 --- a/emmet-archival/requirements/ubuntu-latest_py3.11_extras.txt +++ b/emmet-archival/requirements/ubuntu-latest_py3.11_extras.txt @@ -6,13 +6,15 @@ # annotated-types==0.7.0 # via pydantic -backports-zstd==1.3.0 ; python_version < "3.14" +ast-serialize==0.3.0 + # via mypy +backports-zstd==1.4.0 ; python_version < "3.14" # via emmet-archival (pyproject.toml) bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -certifi==2026.2.25 +certifi==2026.4.22 # via requests cfgv==3.5.0 # via pre-commit @@ -28,11 +30,11 @@ distlib==0.4.0 # via virtualenv donfig==0.8.1.post1 # via zarr -emmet-core==0.86.3 +emmet-core==0.86.4 # via emmet-archival (pyproject.toml) execnet==2.1.2 # via pytest-xdist -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -44,10 +46,12 @@ google-crc32c==1.8.0 # via zarr h5py==3.16.0 # via emmet-archival (pyproject.toml) -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via requests +inflect==7.5.0 + # via emmet-core iniconfig==2.3.0 # via pytest joblib==1.5.3 @@ -56,11 +60,11 @@ kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -librt==0.9.0 +librt==0.10.0 # via mypy -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core mccabe==0.7.0 # via flake8 @@ -68,15 +72,17 @@ monty==2026.2.18 # via # emmet-core # pymatgen-core +more-itertools==11.0.2 + # via inflect mpmath==1.3.0 # via sympy -mypy==1.20.1 +mypy==2.0.0 # via emmet-archival (pyproject.toml) mypy-extensions==1.1.0 # via # emmet-archival (pyproject.toml) # mypy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via pymatgen-core @@ -97,9 +103,9 @@ numpy==2.4.4 # scipy # spglib # zarr -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # plotly @@ -111,7 +117,7 @@ pandas==3.0.2 # via # emmet-archival (pyproject.toml) # pymatgen-core -pathspec==1.0.4 +pathspec==1.1.1 # via mypy pillow==12.2.0 # via matplotlib @@ -125,9 +131,11 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-archival (pyproject.toml) -pyarrow==23.0.1 +pubchempy==1.0.5 + # via emmet-core +pyarrow==24.0.0 # via emmet-archival (pyproject.toml) pybtex==0.26.1 # via emmet-core @@ -135,14 +143,14 @@ pycodestyle==2.14.0 # via # emmet-archival (pyproject.toml) # flake8 -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation @@ -152,7 +160,7 @@ pyflakes==3.4.0 # via flake8 pygments==2.20.0 # via pytest -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # pymatgen-io-validation @@ -179,7 +187,7 @@ python-dateutil==2.9.0.post0 # via # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings @@ -208,7 +216,9 @@ tabulate==0.10.0 # via pymatgen-core tqdm==4.67.3 # via pymatgen-core -types-requests==2.33.0.20260408 +typeguard==4.5.1 + # via inflect +types-requests==2.33.0.20260503 # via emmet-archival (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-archival (pyproject.toml) @@ -221,6 +231,7 @@ typing-extensions==4.15.0 # pydantic # pydantic-core # spglib + # typeguard # typing-inspection # zarr typing-inspection==0.4.2 @@ -233,7 +244,7 @@ urllib3==2.6.3 # via # requests # types-requests -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit zarr==3.1.6 # via emmet-archival (pyproject.toml) diff --git a/emmet-archival/requirements/ubuntu-latest_py3.12.txt b/emmet-archival/requirements/ubuntu-latest_py3.12.txt index 991bcffc0a..49451f389f 100644 --- a/emmet-archival/requirements/ubuntu-latest_py3.12.txt +++ b/emmet-archival/requirements/ubuntu-latest_py3.12.txt @@ -6,13 +6,13 @@ # annotated-types==0.7.0 # via pydantic -backports-zstd==1.3.0 ; python_version < "3.14" +backports-zstd==1.4.0 ; python_version < "3.14" # via emmet-archival (pyproject.toml) bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -certifi==2026.2.25 +certifi==2026.4.22 # via requests charset-normalizer==3.4.7 # via requests @@ -22,7 +22,7 @@ cycler==0.12.1 # via matplotlib donfig==0.8.1.post1 # via zarr -emmet-core==0.86.3 +emmet-core==0.86.4 # via emmet-archival (pyproject.toml) fonttools==4.62.1 # via matplotlib @@ -30,25 +30,29 @@ google-crc32c==1.8.0 # via zarr h5py==3.16.0 # via emmet-archival (pyproject.toml) -idna==3.11 +idna==3.13 # via requests +inflect==7.5.0 + # via emmet-core joblib==1.5.3 # via pymatgen-core kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core monty==2026.2.18 # via # emmet-core # pymatgen-core +more-itertools==11.0.2 + # via inflect mpmath==1.3.0 # via sympy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via pymatgen-core @@ -67,9 +71,9 @@ numpy==2.4.4 # scipy # spglib # zarr -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # plotly @@ -84,22 +88,24 @@ pillow==12.2.0 # via matplotlib plotly==6.7.0 # via pymatgen-core -pyarrow==23.0.1 +pubchempy==1.0.5 + # via emmet-core +pyarrow==24.0.0 # via emmet-archival (pyproject.toml) pybtex==0.26.1 # via emmet-core -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # pymatgen-io-validation @@ -141,6 +147,8 @@ tabulate==0.10.0 # via pymatgen-core tqdm==4.67.3 # via pymatgen-core +typeguard==4.5.1 + # via inflect typing-extensions==4.15.0 # via # emmet-core @@ -148,6 +156,7 @@ typing-extensions==4.15.0 # pydantic # pydantic-core # spglib + # typeguard # typing-inspection # zarr typing-inspection==0.4.2 @@ -158,5 +167,5 @@ uncertainties==3.2.3 # via pymatgen-core urllib3==2.6.3 # via requests -zarr==3.1.6 +zarr==3.2.1 # via emmet-archival (pyproject.toml) diff --git a/emmet-archival/requirements/ubuntu-latest_py3.12_extras.txt b/emmet-archival/requirements/ubuntu-latest_py3.12_extras.txt index d3922e7dab..b61f235695 100644 --- a/emmet-archival/requirements/ubuntu-latest_py3.12_extras.txt +++ b/emmet-archival/requirements/ubuntu-latest_py3.12_extras.txt @@ -6,13 +6,15 @@ # annotated-types==0.7.0 # via pydantic -backports-zstd==1.3.0 ; python_version < "3.14" +ast-serialize==0.3.0 + # via mypy +backports-zstd==1.4.0 ; python_version < "3.14" # via emmet-archival (pyproject.toml) bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -certifi==2026.2.25 +certifi==2026.4.22 # via requests cfgv==3.5.0 # via pre-commit @@ -28,11 +30,11 @@ distlib==0.4.0 # via virtualenv donfig==0.8.1.post1 # via zarr -emmet-core==0.86.3 +emmet-core==0.86.4 # via emmet-archival (pyproject.toml) execnet==2.1.2 # via pytest-xdist -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -44,10 +46,12 @@ google-crc32c==1.8.0 # via zarr h5py==3.16.0 # via emmet-archival (pyproject.toml) -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via requests +inflect==7.5.0 + # via emmet-core iniconfig==2.3.0 # via pytest joblib==1.5.3 @@ -56,11 +60,11 @@ kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -librt==0.9.0 +librt==0.10.0 # via mypy -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core mccabe==0.7.0 # via flake8 @@ -68,15 +72,17 @@ monty==2026.2.18 # via # emmet-core # pymatgen-core +more-itertools==11.0.2 + # via inflect mpmath==1.3.0 # via sympy -mypy==1.20.1 +mypy==2.0.0 # via emmet-archival (pyproject.toml) mypy-extensions==1.1.0 # via # emmet-archival (pyproject.toml) # mypy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via pymatgen-core @@ -97,9 +103,9 @@ numpy==2.4.4 # scipy # spglib # zarr -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # plotly @@ -111,7 +117,7 @@ pandas==3.0.2 # via # emmet-archival (pyproject.toml) # pymatgen-core -pathspec==1.0.4 +pathspec==1.1.1 # via mypy pillow==12.2.0 # via matplotlib @@ -125,9 +131,11 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-archival (pyproject.toml) -pyarrow==23.0.1 +pubchempy==1.0.5 + # via emmet-core +pyarrow==24.0.0 # via emmet-archival (pyproject.toml) pybtex==0.26.1 # via emmet-core @@ -135,14 +143,14 @@ pycodestyle==2.14.0 # via # emmet-archival (pyproject.toml) # flake8 -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation @@ -152,7 +160,7 @@ pyflakes==3.4.0 # via flake8 pygments==2.20.0 # via pytest -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # pymatgen-io-validation @@ -179,7 +187,7 @@ python-dateutil==2.9.0.post0 # via # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings @@ -208,7 +216,9 @@ tabulate==0.10.0 # via pymatgen-core tqdm==4.67.3 # via pymatgen-core -types-requests==2.33.0.20260408 +typeguard==4.5.1 + # via inflect +types-requests==2.33.0.20260503 # via emmet-archival (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-archival (pyproject.toml) @@ -220,6 +230,7 @@ typing-extensions==4.15.0 # pydantic # pydantic-core # spglib + # typeguard # typing-inspection # zarr typing-inspection==0.4.2 @@ -232,7 +243,7 @@ urllib3==2.6.3 # via # requests # types-requests -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit -zarr==3.1.6 +zarr==3.2.1 # via emmet-archival (pyproject.toml) diff --git a/emmet-archival/requirements/ubuntu-latest_py3.13.txt b/emmet-archival/requirements/ubuntu-latest_py3.13.txt index 22ff27947d..6ef9ea519d 100644 --- a/emmet-archival/requirements/ubuntu-latest_py3.13.txt +++ b/emmet-archival/requirements/ubuntu-latest_py3.13.txt @@ -6,13 +6,13 @@ # annotated-types==0.7.0 # via pydantic -backports-zstd==1.3.0 ; python_version < "3.14" +backports-zstd==1.4.0 ; python_version < "3.14" # via emmet-archival (pyproject.toml) bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -certifi==2026.2.25 +certifi==2026.4.22 # via requests charset-normalizer==3.4.7 # via requests @@ -22,7 +22,7 @@ cycler==0.12.1 # via matplotlib donfig==0.8.1.post1 # via zarr -emmet-core==0.86.3 +emmet-core==0.86.4 # via emmet-archival (pyproject.toml) fonttools==4.62.1 # via matplotlib @@ -30,25 +30,29 @@ google-crc32c==1.8.0 # via zarr h5py==3.16.0 # via emmet-archival (pyproject.toml) -idna==3.11 +idna==3.13 # via requests +inflect==7.5.0 + # via emmet-core joblib==1.5.3 # via pymatgen-core kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core monty==2026.2.18 # via # emmet-core # pymatgen-core +more-itertools==11.0.2 + # via inflect mpmath==1.3.0 # via sympy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via pymatgen-core @@ -67,9 +71,9 @@ numpy==2.4.4 # scipy # spglib # zarr -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # plotly @@ -84,22 +88,24 @@ pillow==12.2.0 # via matplotlib plotly==6.7.0 # via pymatgen-core -pyarrow==23.0.1 +pubchempy==1.0.5 + # via emmet-core +pyarrow==24.0.0 # via emmet-archival (pyproject.toml) pybtex==0.26.1 # via emmet-core -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # pymatgen-io-validation @@ -141,12 +147,15 @@ tabulate==0.10.0 # via pymatgen-core tqdm==4.67.3 # via pymatgen-core +typeguard==4.5.1 + # via inflect typing-extensions==4.15.0 # via # emmet-core # numcodecs # pydantic # pydantic-core + # typeguard # typing-inspection # zarr typing-inspection==0.4.2 @@ -157,5 +166,5 @@ uncertainties==3.2.3 # via pymatgen-core urllib3==2.6.3 # via requests -zarr==3.1.6 +zarr==3.2.1 # via emmet-archival (pyproject.toml) diff --git a/emmet-archival/requirements/ubuntu-latest_py3.13_extras.txt b/emmet-archival/requirements/ubuntu-latest_py3.13_extras.txt index d55a00e4c0..4f07c77b44 100644 --- a/emmet-archival/requirements/ubuntu-latest_py3.13_extras.txt +++ b/emmet-archival/requirements/ubuntu-latest_py3.13_extras.txt @@ -6,13 +6,15 @@ # annotated-types==0.7.0 # via pydantic -backports-zstd==1.3.0 ; python_version < "3.14" +ast-serialize==0.3.0 + # via mypy +backports-zstd==1.4.0 ; python_version < "3.14" # via emmet-archival (pyproject.toml) bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -certifi==2026.2.25 +certifi==2026.4.22 # via requests cfgv==3.5.0 # via pre-commit @@ -28,11 +30,11 @@ distlib==0.4.0 # via virtualenv donfig==0.8.1.post1 # via zarr -emmet-core==0.86.3 +emmet-core==0.86.4 # via emmet-archival (pyproject.toml) execnet==2.1.2 # via pytest-xdist -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -44,10 +46,12 @@ google-crc32c==1.8.0 # via zarr h5py==3.16.0 # via emmet-archival (pyproject.toml) -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via requests +inflect==7.5.0 + # via emmet-core iniconfig==2.3.0 # via pytest joblib==1.5.3 @@ -56,11 +60,11 @@ kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -librt==0.9.0 +librt==0.10.0 # via mypy -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core mccabe==0.7.0 # via flake8 @@ -68,15 +72,17 @@ monty==2026.2.18 # via # emmet-core # pymatgen-core +more-itertools==11.0.2 + # via inflect mpmath==1.3.0 # via sympy -mypy==1.20.1 +mypy==2.0.0 # via emmet-archival (pyproject.toml) mypy-extensions==1.1.0 # via # emmet-archival (pyproject.toml) # mypy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via pymatgen-core @@ -97,9 +103,9 @@ numpy==2.4.4 # scipy # spglib # zarr -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # plotly @@ -111,7 +117,7 @@ pandas==3.0.2 # via # emmet-archival (pyproject.toml) # pymatgen-core -pathspec==1.0.4 +pathspec==1.1.1 # via mypy pillow==12.2.0 # via matplotlib @@ -125,9 +131,11 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-archival (pyproject.toml) -pyarrow==23.0.1 +pubchempy==1.0.5 + # via emmet-core +pyarrow==24.0.0 # via emmet-archival (pyproject.toml) pybtex==0.26.1 # via emmet-core @@ -135,14 +143,14 @@ pycodestyle==2.14.0 # via # emmet-archival (pyproject.toml) # flake8 -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation @@ -152,7 +160,7 @@ pyflakes==3.4.0 # via flake8 pygments==2.20.0 # via pytest -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # pymatgen-io-validation @@ -179,7 +187,7 @@ python-dateutil==2.9.0.post0 # via # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings @@ -208,7 +216,9 @@ tabulate==0.10.0 # via pymatgen-core tqdm==4.67.3 # via pymatgen-core -types-requests==2.33.0.20260408 +typeguard==4.5.1 + # via inflect +types-requests==2.33.0.20260503 # via emmet-archival (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-archival (pyproject.toml) @@ -219,6 +229,7 @@ typing-extensions==4.15.0 # numcodecs # pydantic # pydantic-core + # typeguard # typing-inspection # zarr typing-inspection==0.4.2 @@ -231,7 +242,7 @@ urllib3==2.6.3 # via # requests # types-requests -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit -zarr==3.1.6 +zarr==3.2.1 # via emmet-archival (pyproject.toml) diff --git a/emmet-archival/requirements/ubuntu-latest_py3.14.txt b/emmet-archival/requirements/ubuntu-latest_py3.14.txt index 22ff27947d..733a4deaa8 100644 --- a/emmet-archival/requirements/ubuntu-latest_py3.14.txt +++ b/emmet-archival/requirements/ubuntu-latest_py3.14.txt @@ -1,18 +1,16 @@ # -# This file is autogenerated by pip-compile with Python 3.13 +# This file is autogenerated by pip-compile with Python 3.14 # by the following command: # -# pip-compile --output-file=requirements/ubuntu-latest_py3.13.txt +# pip-compile --output-file=requirements/ubuntu-latest_py3.14.txt # annotated-types==0.7.0 # via pydantic -backports-zstd==1.3.0 ; python_version < "3.14" - # via emmet-archival (pyproject.toml) bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -certifi==2026.2.25 +certifi==2026.4.22 # via requests charset-normalizer==3.4.7 # via requests @@ -22,7 +20,7 @@ cycler==0.12.1 # via matplotlib donfig==0.8.1.post1 # via zarr -emmet-core==0.86.3 +emmet-core==0.86.4 # via emmet-archival (pyproject.toml) fonttools==4.62.1 # via matplotlib @@ -30,25 +28,29 @@ google-crc32c==1.8.0 # via zarr h5py==3.16.0 # via emmet-archival (pyproject.toml) -idna==3.11 +idna==3.13 # via requests +inflect==7.5.0 + # via emmet-core joblib==1.5.3 # via pymatgen-core kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core monty==2026.2.18 # via # emmet-core # pymatgen-core +more-itertools==11.0.2 + # via inflect mpmath==1.3.0 # via sympy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via pymatgen-core @@ -67,9 +69,9 @@ numpy==2.4.4 # scipy # spglib # zarr -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # plotly @@ -84,22 +86,24 @@ pillow==12.2.0 # via matplotlib plotly==6.7.0 # via pymatgen-core -pyarrow==23.0.1 +pubchempy==1.0.5 + # via emmet-core +pyarrow==24.0.0 # via emmet-archival (pyproject.toml) pybtex==0.26.1 # via emmet-core -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # pymatgen-io-validation @@ -141,12 +145,15 @@ tabulate==0.10.0 # via pymatgen-core tqdm==4.67.3 # via pymatgen-core +typeguard==4.5.1 + # via inflect typing-extensions==4.15.0 # via # emmet-core # numcodecs # pydantic # pydantic-core + # typeguard # typing-inspection # zarr typing-inspection==0.4.2 @@ -157,5 +164,5 @@ uncertainties==3.2.3 # via pymatgen-core urllib3==2.6.3 # via requests -zarr==3.1.6 +zarr==3.2.1 # via emmet-archival (pyproject.toml) diff --git a/emmet-archival/requirements/ubuntu-latest_py3.14_extras.txt b/emmet-archival/requirements/ubuntu-latest_py3.14_extras.txt index d55a00e4c0..2dc98eec63 100644 --- a/emmet-archival/requirements/ubuntu-latest_py3.14_extras.txt +++ b/emmet-archival/requirements/ubuntu-latest_py3.14_extras.txt @@ -1,18 +1,18 @@ # -# This file is autogenerated by pip-compile with Python 3.13 +# This file is autogenerated by pip-compile with Python 3.14 # by the following command: # -# pip-compile --all-extras --output-file=requirements/ubuntu-latest_py3.13_extras.txt +# pip-compile --all-extras --output-file=requirements/ubuntu-latest_py3.14_extras.txt # annotated-types==0.7.0 # via pydantic -backports-zstd==1.3.0 ; python_version < "3.14" - # via emmet-archival (pyproject.toml) +ast-serialize==0.3.0 + # via mypy bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -certifi==2026.2.25 +certifi==2026.4.22 # via requests cfgv==3.5.0 # via pre-commit @@ -28,11 +28,11 @@ distlib==0.4.0 # via virtualenv donfig==0.8.1.post1 # via zarr -emmet-core==0.86.3 +emmet-core==0.86.4 # via emmet-archival (pyproject.toml) execnet==2.1.2 # via pytest-xdist -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -44,10 +44,12 @@ google-crc32c==1.8.0 # via zarr h5py==3.16.0 # via emmet-archival (pyproject.toml) -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via requests +inflect==7.5.0 + # via emmet-core iniconfig==2.3.0 # via pytest joblib==1.5.3 @@ -56,11 +58,11 @@ kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -librt==0.9.0 +librt==0.10.0 # via mypy -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core mccabe==0.7.0 # via flake8 @@ -68,15 +70,17 @@ monty==2026.2.18 # via # emmet-core # pymatgen-core +more-itertools==11.0.2 + # via inflect mpmath==1.3.0 # via sympy -mypy==1.20.1 +mypy==2.0.0 # via emmet-archival (pyproject.toml) mypy-extensions==1.1.0 # via # emmet-archival (pyproject.toml) # mypy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via pymatgen-core @@ -97,9 +101,9 @@ numpy==2.4.4 # scipy # spglib # zarr -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # plotly @@ -111,7 +115,7 @@ pandas==3.0.2 # via # emmet-archival (pyproject.toml) # pymatgen-core -pathspec==1.0.4 +pathspec==1.1.1 # via mypy pillow==12.2.0 # via matplotlib @@ -125,9 +129,11 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-archival (pyproject.toml) -pyarrow==23.0.1 +pubchempy==1.0.5 + # via emmet-core +pyarrow==24.0.0 # via emmet-archival (pyproject.toml) pybtex==0.26.1 # via emmet-core @@ -135,14 +141,14 @@ pycodestyle==2.14.0 # via # emmet-archival (pyproject.toml) # flake8 -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation @@ -152,7 +158,7 @@ pyflakes==3.4.0 # via flake8 pygments==2.20.0 # via pytest -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # pymatgen-io-validation @@ -179,7 +185,7 @@ python-dateutil==2.9.0.post0 # via # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings @@ -208,7 +214,9 @@ tabulate==0.10.0 # via pymatgen-core tqdm==4.67.3 # via pymatgen-core -types-requests==2.33.0.20260408 +typeguard==4.5.1 + # via inflect +types-requests==2.33.0.20260503 # via emmet-archival (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-archival (pyproject.toml) @@ -219,6 +227,7 @@ typing-extensions==4.15.0 # numcodecs # pydantic # pydantic-core + # typeguard # typing-inspection # zarr typing-inspection==0.4.2 @@ -231,7 +240,7 @@ urllib3==2.6.3 # via # requests # types-requests -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit -zarr==3.1.6 +zarr==3.2.1 # via emmet-archival (pyproject.toml) diff --git a/emmet-builders/requirements/ubuntu-latest_py3.11.txt b/emmet-builders/requirements/ubuntu-latest_py3.11.txt index 913a842400..f0efc45948 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.11.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.11.txt @@ -21,13 +21,13 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -boto3==1.42.89 +boto3==1.43.5 # via maggma -botocore==1.42.89 +botocore==1.43.5 # via # boto3 # s3transfer -certifi==2026.2.25 +certifi==2026.4.22 # via requests cffi==2.0.0 # via @@ -37,7 +37,7 @@ charset-normalizer==3.4.7 # via requests contourpy==1.3.3 # via matplotlib -cryptography==46.0.7 +cryptography==48.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -45,16 +45,16 @@ dnspython==2.8.0 # via # maggma # pymongo -emmet-core[all]==0.86.3 +emmet-core[all]==0.86.4 # via emmet-builders (pyproject.toml) fonttools==4.62.1 # via matplotlib -idna==3.11 +idna==3.13 # via requests imageio==2.37.3 # via scikit-image inflect==7.5.0 - # via robocrys + # via emmet-core jmespath==1.1.0 # via # boto3 @@ -76,16 +76,13 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core maggma==0.72.1 # via emmet-builders (pyproject.toml) matminer==0.10.1 - # via - # emmet-builders (pyproject.toml) - # emmet-core - # robocrys -matplotlib==3.10.8 + # via emmet-builders (pyproject.toml) +matplotlib==3.10.9 # via # ase # pymatgen-core @@ -98,7 +95,6 @@ monty==2026.2.18 # maggma # matminer # pymatgen-core - # robocrys more-itertools==11.0.2 # via inflect mp-pyrho==0.5.1 @@ -107,12 +103,11 @@ mpmath==1.3.0 # via sympy msgpack==1.1.2 # via maggma -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via # pymatgen-core - # robocrys # scikit-image numpy==2.4.4 # via @@ -128,7 +123,6 @@ numpy==2.4.4 # pymatgen-analysis-diffusion # pymatgen-core # pymatgen-io-validation - # robocrys # scikit-image # scikit-learn # scipy @@ -137,11 +131,11 @@ numpy==2.4.4 # shapely # spglib # tifffile -orjson==3.11.8 +orjson==3.11.9 # via # maggma # pymatgen-core -packaging==26.1 +packaging==26.2 # via # lazy-loader # matplotlib @@ -168,31 +162,29 @@ pillow==12.2.0 plotly==6.7.0 # via pymatgen-core pubchempy==1.0.5 - # via robocrys -pyarrow==23.0.1 + # via emmet-core +pyarrow==24.0.0 # via emmet-core pybtex==0.26.1 - # via - # emmet-core - # robocrys + # via emmet-core pycparser==3.0 # via cffi -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # maggma # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # maggma # pymatgen-io-validation pydash==8.0.6 # via maggma -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # matminer @@ -201,8 +193,7 @@ pymatgen==2026.3.23 # pymatgen-analysis-defects # pymatgen-analysis-diffusion # pymatgen-io-validation - # robocrys -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-core pymatgen-analysis-defects==2026.3.20 # via emmet-core @@ -216,6 +207,7 @@ pymatgen-io-validation==0.1.2 # emmet-core pymongo==4.10.1 # via + # emmet-core # maggma # matminer pynacl==1.6.2 @@ -232,7 +224,7 @@ python-dateutil==2.9.0.post0 # pandas python-dotenv==1.2.2 # via pydantic-settings -pytz==2026.1.post1 +pytz==2026.2 # via # mongomock # pandas @@ -249,8 +241,6 @@ requests==2.33.1 # matminer # pymatgen-core # pymatgen-io-validation -robocrys==0.2.13 - # via emmet-core rpds-py==0.30.0 # via # jsonschema @@ -259,7 +249,7 @@ ruamel-yaml==0.19.1 # via # maggma # monty -s3transfer==0.16.0 +s3transfer==0.17.0 # via boto3 scikit-image==0.26.0 # via pymatgen-analysis-defects @@ -270,7 +260,6 @@ scipy==1.17.1 # ase # matminer # pymatgen-core - # robocrys # scikit-image # scikit-learn seaborn==0.13.2 @@ -286,7 +275,6 @@ six==1.17.0 spglib==2.7.0 # via # pymatgen-core - # robocrys # seekpath sshtunnel==0.4.0 # via maggma @@ -322,7 +310,7 @@ typing-inspection==0.4.2 # via # pydantic # pydantic-settings -tzdata==2026.1 +tzdata==2026.2 # via pandas uncertainties==3.2.3 # via pymatgen-core diff --git a/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt b/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt index 8ca3fa16aa..4b060864f9 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt @@ -10,6 +10,8 @@ annotated-types==0.7.0 # via pydantic ase==3.28.0 # via pymatgen-analysis-diffusion +ast-serialize==0.3.0 + # via mypy attrs==26.1.0 # via # jsonlines @@ -21,15 +23,15 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -boto3==1.42.89 +boto3==1.43.5 # via maggma -botocore==1.42.89 +botocore==1.43.5 # via # boto3 # s3transfer bracex==2.6 # via wcmatch -certifi==2026.2.25 +certifi==2026.4.22 # via requests cffi==2.0.0 # via @@ -39,13 +41,13 @@ cfgv==3.5.0 # via pre-commit charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via mkdocs contourpy==1.3.3 # via matplotlib coverage[toml]==7.13.5 # via pytest-cov -cryptography==46.0.7 +cryptography==48.0.0 # via paramiko csscompressor==0.9.5 # via mkdocs-minify-plugin @@ -57,11 +59,11 @@ dnspython==2.8.0 # via # maggma # pymongo -emmet-core[all]==0.86.3 +emmet-core[all]==0.86.4 # via emmet-builders (pyproject.toml) execnet==2.1.2 # via pytest-xdist -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -75,14 +77,14 @@ griffelib==2.0.2 # via mkdocstrings-python htmlmin2==0.1.13 # via mkdocs-minify-plugin -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via requests imageio==2.37.3 # via scikit-image inflect==7.5.0 - # via robocrys + # via emmet-core iniconfig==2.3.0 # via pytest jinja2==3.1.6 @@ -114,11 +116,11 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -librt==0.9.0 +librt==0.10.0 # via mypy livereload==2.7.1 # via emmet-builders (pyproject.toml) -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core maggma==0.72.1 # via emmet-builders (pyproject.toml) @@ -136,11 +138,8 @@ markupsafe==3.0.3 # mkdocs-autorefs # mkdocstrings matminer==0.10.1 - # via - # emmet-builders (pyproject.toml) - # emmet-core - # robocrys -matplotlib==3.10.8 + # via emmet-builders (pyproject.toml) +matplotlib==3.10.9 # via # ase # pymatgen-core @@ -192,7 +191,6 @@ monty==2026.2.18 # maggma # matminer # pymatgen-core - # robocrys more-itertools==11.0.2 # via inflect mp-pyrho==0.5.1 @@ -201,20 +199,19 @@ mpmath==1.3.0 # via sympy msgpack==1.1.2 # via maggma -mypy==1.20.1 +mypy==2.0.0 # via emmet-builders (pyproject.toml) mypy-extensions==1.1.0 # via # emmet-builders (pyproject.toml) # mypy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly natsort==8.4.0 # via mkdocs-awesome-pages-plugin networkx==3.6.1 # via # pymatgen-core - # robocrys # scikit-image nodeenv==1.10.0 # via pre-commit @@ -232,7 +229,6 @@ numpy==2.4.4 # pymatgen-analysis-diffusion # pymatgen-core # pymatgen-io-validation - # robocrys # scikit-image # scikit-learn # scipy @@ -241,11 +237,11 @@ numpy==2.4.4 # shapely # spglib # tifffile -orjson==3.11.8 +orjson==3.11.9 # via # maggma # pymatgen-core -packaging==26.1 +packaging==26.2 # via # lazy-loader # matplotlib @@ -266,7 +262,7 @@ paramiko==3.5.1 # via # maggma # sshtunnel -pathspec==1.0.4 +pathspec==1.1.1 # via # mkdocs # mypy @@ -286,31 +282,29 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-builders (pyproject.toml) pubchempy==1.0.5 - # via robocrys -pyarrow==23.0.1 + # via emmet-core +pyarrow==24.0.0 # via emmet-core pybtex==0.26.1 - # via - # emmet-core - # robocrys + # via emmet-core pycodestyle==2.14.0 # via # emmet-builders (pyproject.toml) # flake8 pycparser==3.0 # via cffi -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # maggma # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # maggma @@ -325,7 +319,7 @@ pygments==2.20.0 # via # mkdocs-material # pytest -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # matminer @@ -334,8 +328,7 @@ pymatgen==2026.3.23 # pymatgen-analysis-defects # pymatgen-analysis-diffusion # pymatgen-io-validation - # robocrys -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-core pymatgen-analysis-defects==2026.3.20 # via emmet-core @@ -353,6 +346,7 @@ pymdown-extensions==10.21.2 # mkdocstrings pymongo==4.10.1 # via + # emmet-core # maggma # matminer pynacl==1.6.2 @@ -377,11 +371,11 @@ python-dateutil==2.9.0.post0 # maggma # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings -pytz==2026.1.post1 +pytz==2026.2 # via # mongomock # pandas @@ -407,8 +401,6 @@ requests==2.33.1 # matminer # pymatgen-core # pymatgen-io-validation -robocrys==0.2.13 - # via emmet-core rpds-py==0.30.0 # via # jsonschema @@ -417,7 +409,7 @@ ruamel-yaml==0.19.1 # via # maggma # monty -s3transfer==0.16.0 +s3transfer==0.17.0 # via boto3 scikit-image==0.26.0 # via pymatgen-analysis-defects @@ -428,7 +420,6 @@ scipy==1.17.1 # ase # matminer # pymatgen-core - # robocrys # scikit-image # scikit-learn seaborn==0.13.2 @@ -446,7 +437,6 @@ snowballstemmer==3.0.1 spglib==2.7.0 # via # pymatgen-core - # robocrys # seekpath sshtunnel==0.4.0 # via maggma @@ -469,7 +459,7 @@ tqdm==4.67.3 # pymatgen-core typeguard==4.5.1 # via inflect -types-requests==2.33.0.20260408 +types-requests==2.33.0.20260503 # via emmet-builders (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-builders (pyproject.toml) @@ -489,7 +479,7 @@ typing-inspection==0.4.2 # via # pydantic # pydantic-settings -tzdata==2026.1 +tzdata==2026.2 # via pandas uncertainties==3.2.3 # via pymatgen-core @@ -498,7 +488,7 @@ urllib3==2.6.3 # botocore # requests # types-requests -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit watchdog==6.0.0 # via mkdocs diff --git a/emmet-builders/requirements/ubuntu-latest_py3.12.txt b/emmet-builders/requirements/ubuntu-latest_py3.12.txt index 85926fa325..097988ce77 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.12.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.12.txt @@ -21,13 +21,13 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -boto3==1.42.89 +boto3==1.43.5 # via maggma -botocore==1.42.89 +botocore==1.43.5 # via # boto3 # s3transfer -certifi==2026.2.25 +certifi==2026.4.22 # via requests cffi==2.0.0 # via @@ -37,7 +37,7 @@ charset-normalizer==3.4.7 # via requests contourpy==1.3.3 # via matplotlib -cryptography==46.0.7 +cryptography==48.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -45,16 +45,16 @@ dnspython==2.8.0 # via # maggma # pymongo -emmet-core[all]==0.86.3 +emmet-core[all]==0.86.4 # via emmet-builders (pyproject.toml) fonttools==4.62.1 # via matplotlib -idna==3.11 +idna==3.13 # via requests imageio==2.37.3 # via scikit-image inflect==7.5.0 - # via robocrys + # via emmet-core jmespath==1.1.0 # via # boto3 @@ -76,16 +76,13 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core maggma==0.72.1 # via emmet-builders (pyproject.toml) matminer==0.10.1 - # via - # emmet-builders (pyproject.toml) - # emmet-core - # robocrys -matplotlib==3.10.8 + # via emmet-builders (pyproject.toml) +matplotlib==3.10.9 # via # ase # pymatgen-core @@ -98,7 +95,6 @@ monty==2026.2.18 # maggma # matminer # pymatgen-core - # robocrys more-itertools==11.0.2 # via inflect mp-pyrho==0.5.1 @@ -107,12 +103,11 @@ mpmath==1.3.0 # via sympy msgpack==1.1.2 # via maggma -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via # pymatgen-core - # robocrys # scikit-image numpy==2.4.4 # via @@ -128,7 +123,6 @@ numpy==2.4.4 # pymatgen-analysis-diffusion # pymatgen-core # pymatgen-io-validation - # robocrys # scikit-image # scikit-learn # scipy @@ -137,11 +131,11 @@ numpy==2.4.4 # shapely # spglib # tifffile -orjson==3.11.8 +orjson==3.11.9 # via # maggma # pymatgen-core -packaging==26.1 +packaging==26.2 # via # lazy-loader # matplotlib @@ -168,31 +162,29 @@ pillow==12.2.0 plotly==6.7.0 # via pymatgen-core pubchempy==1.0.5 - # via robocrys -pyarrow==23.0.1 + # via emmet-core +pyarrow==24.0.0 # via emmet-core pybtex==0.26.1 - # via - # emmet-core - # robocrys + # via emmet-core pycparser==3.0 # via cffi -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # maggma # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # maggma # pymatgen-io-validation pydash==8.0.6 # via maggma -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # matminer @@ -201,8 +193,7 @@ pymatgen==2026.3.23 # pymatgen-analysis-defects # pymatgen-analysis-diffusion # pymatgen-io-validation - # robocrys -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-core pymatgen-analysis-defects==2026.3.20 # via emmet-core @@ -216,6 +207,7 @@ pymatgen-io-validation==0.1.2 # emmet-core pymongo==4.10.1 # via + # emmet-core # maggma # matminer pynacl==1.6.2 @@ -232,7 +224,7 @@ python-dateutil==2.9.0.post0 # pandas python-dotenv==1.2.2 # via pydantic-settings -pytz==2026.1.post1 +pytz==2026.2 # via # mongomock # pandas @@ -249,8 +241,6 @@ requests==2.33.1 # matminer # pymatgen-core # pymatgen-io-validation -robocrys==0.2.13 - # via emmet-core rpds-py==0.30.0 # via # jsonschema @@ -259,7 +249,7 @@ ruamel-yaml==0.19.1 # via # maggma # monty -s3transfer==0.16.0 +s3transfer==0.17.0 # via boto3 scikit-image==0.26.0 # via pymatgen-analysis-defects @@ -270,7 +260,6 @@ scipy==1.17.1 # ase # matminer # pymatgen-core - # robocrys # scikit-image # scikit-learn seaborn==0.13.2 @@ -286,7 +275,6 @@ six==1.17.0 spglib==2.7.0 # via # pymatgen-core - # robocrys # seekpath sshtunnel==0.4.0 # via maggma @@ -298,7 +286,7 @@ tabulate==0.10.0 # via pymatgen-core threadpoolctl==3.6.0 # via scikit-learn -tifffile==2026.4.11 +tifffile==2026.5.2 # via scikit-image tqdm==4.67.3 # via @@ -321,7 +309,7 @@ typing-inspection==0.4.2 # via # pydantic # pydantic-settings -tzdata==2026.1 +tzdata==2026.2 # via pandas uncertainties==3.2.3 # via pymatgen-core diff --git a/emmet-builders/requirements/ubuntu-latest_py3.12_extras.txt b/emmet-builders/requirements/ubuntu-latest_py3.12_extras.txt index 8b7eb68bf2..d01015def1 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.12_extras.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.12_extras.txt @@ -10,6 +10,8 @@ annotated-types==0.7.0 # via pydantic ase==3.28.0 # via pymatgen-analysis-diffusion +ast-serialize==0.3.0 + # via mypy attrs==26.1.0 # via # jsonlines @@ -21,15 +23,15 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -boto3==1.42.89 +boto3==1.43.5 # via maggma -botocore==1.42.89 +botocore==1.43.5 # via # boto3 # s3transfer bracex==2.6 # via wcmatch -certifi==2026.2.25 +certifi==2026.4.22 # via requests cffi==2.0.0 # via @@ -39,13 +41,13 @@ cfgv==3.5.0 # via pre-commit charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via mkdocs contourpy==1.3.3 # via matplotlib coverage[toml]==7.13.5 # via pytest-cov -cryptography==46.0.7 +cryptography==48.0.0 # via paramiko csscompressor==0.9.5 # via mkdocs-minify-plugin @@ -57,11 +59,11 @@ dnspython==2.8.0 # via # maggma # pymongo -emmet-core[all]==0.86.3 +emmet-core[all]==0.86.4 # via emmet-builders (pyproject.toml) execnet==2.1.2 # via pytest-xdist -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -75,14 +77,14 @@ griffelib==2.0.2 # via mkdocstrings-python htmlmin2==0.1.13 # via mkdocs-minify-plugin -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via requests imageio==2.37.3 # via scikit-image inflect==7.5.0 - # via robocrys + # via emmet-core iniconfig==2.3.0 # via pytest jinja2==3.1.6 @@ -114,11 +116,11 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -librt==0.9.0 +librt==0.10.0 # via mypy livereload==2.7.1 # via emmet-builders (pyproject.toml) -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core maggma==0.72.1 # via emmet-builders (pyproject.toml) @@ -136,11 +138,8 @@ markupsafe==3.0.3 # mkdocs-autorefs # mkdocstrings matminer==0.10.1 - # via - # emmet-builders (pyproject.toml) - # emmet-core - # robocrys -matplotlib==3.10.8 + # via emmet-builders (pyproject.toml) +matplotlib==3.10.9 # via # ase # pymatgen-core @@ -192,7 +191,6 @@ monty==2026.2.18 # maggma # matminer # pymatgen-core - # robocrys more-itertools==11.0.2 # via inflect mp-pyrho==0.5.1 @@ -201,20 +199,19 @@ mpmath==1.3.0 # via sympy msgpack==1.1.2 # via maggma -mypy==1.20.1 +mypy==2.0.0 # via emmet-builders (pyproject.toml) mypy-extensions==1.1.0 # via # emmet-builders (pyproject.toml) # mypy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly natsort==8.4.0 # via mkdocs-awesome-pages-plugin networkx==3.6.1 # via # pymatgen-core - # robocrys # scikit-image nodeenv==1.10.0 # via pre-commit @@ -232,7 +229,6 @@ numpy==2.4.4 # pymatgen-analysis-diffusion # pymatgen-core # pymatgen-io-validation - # robocrys # scikit-image # scikit-learn # scipy @@ -241,11 +237,11 @@ numpy==2.4.4 # shapely # spglib # tifffile -orjson==3.11.8 +orjson==3.11.9 # via # maggma # pymatgen-core -packaging==26.1 +packaging==26.2 # via # lazy-loader # matplotlib @@ -266,7 +262,7 @@ paramiko==3.5.1 # via # maggma # sshtunnel -pathspec==1.0.4 +pathspec==1.1.1 # via # mkdocs # mypy @@ -286,31 +282,29 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-builders (pyproject.toml) pubchempy==1.0.5 - # via robocrys -pyarrow==23.0.1 + # via emmet-core +pyarrow==24.0.0 # via emmet-core pybtex==0.26.1 - # via - # emmet-core - # robocrys + # via emmet-core pycodestyle==2.14.0 # via # emmet-builders (pyproject.toml) # flake8 pycparser==3.0 # via cffi -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # maggma # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # maggma @@ -325,7 +319,7 @@ pygments==2.20.0 # via # mkdocs-material # pytest -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # matminer @@ -334,8 +328,7 @@ pymatgen==2026.3.23 # pymatgen-analysis-defects # pymatgen-analysis-diffusion # pymatgen-io-validation - # robocrys -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-core pymatgen-analysis-defects==2026.3.20 # via emmet-core @@ -353,6 +346,7 @@ pymdown-extensions==10.21.2 # mkdocstrings pymongo==4.10.1 # via + # emmet-core # maggma # matminer pynacl==1.6.2 @@ -377,11 +371,11 @@ python-dateutil==2.9.0.post0 # maggma # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings -pytz==2026.1.post1 +pytz==2026.2 # via # mongomock # pandas @@ -407,8 +401,6 @@ requests==2.33.1 # matminer # pymatgen-core # pymatgen-io-validation -robocrys==0.2.13 - # via emmet-core rpds-py==0.30.0 # via # jsonschema @@ -417,7 +409,7 @@ ruamel-yaml==0.19.1 # via # maggma # monty -s3transfer==0.16.0 +s3transfer==0.17.0 # via boto3 scikit-image==0.26.0 # via pymatgen-analysis-defects @@ -428,7 +420,6 @@ scipy==1.17.1 # ase # matminer # pymatgen-core - # robocrys # scikit-image # scikit-learn seaborn==0.13.2 @@ -446,7 +437,6 @@ snowballstemmer==3.0.1 spglib==2.7.0 # via # pymatgen-core - # robocrys # seekpath sshtunnel==0.4.0 # via maggma @@ -458,7 +448,7 @@ tabulate==0.10.0 # via pymatgen-core threadpoolctl==3.6.0 # via scikit-learn -tifffile==2026.4.11 +tifffile==2026.5.2 # via scikit-image tornado==6.5.5 # via livereload @@ -469,7 +459,7 @@ tqdm==4.67.3 # pymatgen-core typeguard==4.5.1 # via inflect -types-requests==2.33.0.20260408 +types-requests==2.33.0.20260503 # via emmet-builders (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-builders (pyproject.toml) @@ -488,7 +478,7 @@ typing-inspection==0.4.2 # via # pydantic # pydantic-settings -tzdata==2026.1 +tzdata==2026.2 # via pandas uncertainties==3.2.3 # via pymatgen-core @@ -497,7 +487,7 @@ urllib3==2.6.3 # botocore # requests # types-requests -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit watchdog==6.0.0 # via mkdocs diff --git a/emmet-builders/requirements/ubuntu-latest_py3.13.txt b/emmet-builders/requirements/ubuntu-latest_py3.13.txt index 8694263a2d..7909b484e8 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.13.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.13.txt @@ -21,13 +21,13 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -boto3==1.42.89 +boto3==1.43.5 # via maggma -botocore==1.42.89 +botocore==1.43.5 # via # boto3 # s3transfer -certifi==2026.2.25 +certifi==2026.4.22 # via requests cffi==2.0.0 # via @@ -37,7 +37,7 @@ charset-normalizer==3.4.7 # via requests contourpy==1.3.3 # via matplotlib -cryptography==46.0.7 +cryptography==48.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -45,16 +45,16 @@ dnspython==2.8.0 # via # maggma # pymongo -emmet-core[all]==0.86.3 +emmet-core[all]==0.86.4 # via emmet-builders (pyproject.toml) fonttools==4.62.1 # via matplotlib -idna==3.11 +idna==3.13 # via requests imageio==2.37.3 # via scikit-image inflect==7.5.0 - # via robocrys + # via emmet-core jmespath==1.1.0 # via # boto3 @@ -76,16 +76,13 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core maggma==0.72.1 # via emmet-builders (pyproject.toml) matminer==0.10.1 - # via - # emmet-builders (pyproject.toml) - # emmet-core - # robocrys -matplotlib==3.10.8 + # via emmet-builders (pyproject.toml) +matplotlib==3.10.9 # via # ase # pymatgen-core @@ -98,7 +95,6 @@ monty==2026.2.18 # maggma # matminer # pymatgen-core - # robocrys more-itertools==11.0.2 # via inflect mp-pyrho==0.5.1 @@ -107,12 +103,11 @@ mpmath==1.3.0 # via sympy msgpack==1.1.2 # via maggma -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via # pymatgen-core - # robocrys # scikit-image numpy==2.4.4 # via @@ -128,7 +123,6 @@ numpy==2.4.4 # pymatgen-analysis-diffusion # pymatgen-core # pymatgen-io-validation - # robocrys # scikit-image # scikit-learn # scipy @@ -137,11 +131,11 @@ numpy==2.4.4 # shapely # spglib # tifffile -orjson==3.11.8 +orjson==3.11.9 # via # maggma # pymatgen-core -packaging==26.1 +packaging==26.2 # via # lazy-loader # matplotlib @@ -168,31 +162,29 @@ pillow==12.2.0 plotly==6.7.0 # via pymatgen-core pubchempy==1.0.5 - # via robocrys -pyarrow==23.0.1 + # via emmet-core +pyarrow==24.0.0 # via emmet-core pybtex==0.26.1 - # via - # emmet-core - # robocrys + # via emmet-core pycparser==3.0 # via cffi -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # maggma # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # maggma # pymatgen-io-validation pydash==8.0.6 # via maggma -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # matminer @@ -201,8 +193,7 @@ pymatgen==2026.3.23 # pymatgen-analysis-defects # pymatgen-analysis-diffusion # pymatgen-io-validation - # robocrys -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-core pymatgen-analysis-defects==2026.3.20 # via emmet-core @@ -216,6 +207,7 @@ pymatgen-io-validation==0.1.2 # emmet-core pymongo==4.10.1 # via + # emmet-core # maggma # matminer pynacl==1.6.2 @@ -232,7 +224,7 @@ python-dateutil==2.9.0.post0 # pandas python-dotenv==1.2.2 # via pydantic-settings -pytz==2026.1.post1 +pytz==2026.2 # via # mongomock # pandas @@ -249,8 +241,6 @@ requests==2.33.1 # matminer # pymatgen-core # pymatgen-io-validation -robocrys==0.2.13 - # via emmet-core rpds-py==0.30.0 # via # jsonschema @@ -259,7 +249,7 @@ ruamel-yaml==0.19.1 # via # maggma # monty -s3transfer==0.16.0 +s3transfer==0.17.0 # via boto3 scikit-image==0.26.0 # via pymatgen-analysis-defects @@ -270,7 +260,6 @@ scipy==1.17.1 # ase # matminer # pymatgen-core - # robocrys # scikit-image # scikit-learn seaborn==0.13.2 @@ -286,7 +275,6 @@ six==1.17.0 spglib==2.7.0 # via # pymatgen-core - # robocrys # seekpath sshtunnel==0.4.0 # via maggma @@ -298,7 +286,7 @@ tabulate==0.10.0 # via pymatgen-core threadpoolctl==3.6.0 # via scikit-learn -tifffile==2026.4.11 +tifffile==2026.5.2 # via scikit-image tqdm==4.67.3 # via @@ -319,7 +307,7 @@ typing-inspection==0.4.2 # via # pydantic # pydantic-settings -tzdata==2026.1 +tzdata==2026.2 # via pandas uncertainties==3.2.3 # via pymatgen-core diff --git a/emmet-builders/requirements/ubuntu-latest_py3.13_extras.txt b/emmet-builders/requirements/ubuntu-latest_py3.13_extras.txt index fa3f3ae4a6..b1cc517455 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.13_extras.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.13_extras.txt @@ -10,6 +10,8 @@ annotated-types==0.7.0 # via pydantic ase==3.28.0 # via pymatgen-analysis-diffusion +ast-serialize==0.3.0 + # via mypy attrs==26.1.0 # via # jsonlines @@ -21,15 +23,15 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -boto3==1.42.89 +boto3==1.43.5 # via maggma -botocore==1.42.89 +botocore==1.43.5 # via # boto3 # s3transfer bracex==2.6 # via wcmatch -certifi==2026.2.25 +certifi==2026.4.22 # via requests cffi==2.0.0 # via @@ -39,13 +41,13 @@ cfgv==3.5.0 # via pre-commit charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via mkdocs contourpy==1.3.3 # via matplotlib coverage[toml]==7.13.5 # via pytest-cov -cryptography==46.0.7 +cryptography==48.0.0 # via paramiko csscompressor==0.9.5 # via mkdocs-minify-plugin @@ -57,11 +59,11 @@ dnspython==2.8.0 # via # maggma # pymongo -emmet-core[all]==0.86.3 +emmet-core[all]==0.86.4 # via emmet-builders (pyproject.toml) execnet==2.1.2 # via pytest-xdist -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -75,14 +77,14 @@ griffelib==2.0.2 # via mkdocstrings-python htmlmin2==0.1.13 # via mkdocs-minify-plugin -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via requests imageio==2.37.3 # via scikit-image inflect==7.5.0 - # via robocrys + # via emmet-core iniconfig==2.3.0 # via pytest jinja2==3.1.6 @@ -114,11 +116,11 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -librt==0.9.0 +librt==0.10.0 # via mypy livereload==2.7.1 # via emmet-builders (pyproject.toml) -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core maggma==0.72.1 # via emmet-builders (pyproject.toml) @@ -136,11 +138,8 @@ markupsafe==3.0.3 # mkdocs-autorefs # mkdocstrings matminer==0.10.1 - # via - # emmet-builders (pyproject.toml) - # emmet-core - # robocrys -matplotlib==3.10.8 + # via emmet-builders (pyproject.toml) +matplotlib==3.10.9 # via # ase # pymatgen-core @@ -192,7 +191,6 @@ monty==2026.2.18 # maggma # matminer # pymatgen-core - # robocrys more-itertools==11.0.2 # via inflect mp-pyrho==0.5.1 @@ -201,20 +199,19 @@ mpmath==1.3.0 # via sympy msgpack==1.1.2 # via maggma -mypy==1.20.1 +mypy==2.0.0 # via emmet-builders (pyproject.toml) mypy-extensions==1.1.0 # via # emmet-builders (pyproject.toml) # mypy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly natsort==8.4.0 # via mkdocs-awesome-pages-plugin networkx==3.6.1 # via # pymatgen-core - # robocrys # scikit-image nodeenv==1.10.0 # via pre-commit @@ -232,7 +229,6 @@ numpy==2.4.4 # pymatgen-analysis-diffusion # pymatgen-core # pymatgen-io-validation - # robocrys # scikit-image # scikit-learn # scipy @@ -241,11 +237,11 @@ numpy==2.4.4 # shapely # spglib # tifffile -orjson==3.11.8 +orjson==3.11.9 # via # maggma # pymatgen-core -packaging==26.1 +packaging==26.2 # via # lazy-loader # matplotlib @@ -266,7 +262,7 @@ paramiko==3.5.1 # via # maggma # sshtunnel -pathspec==1.0.4 +pathspec==1.1.1 # via # mkdocs # mypy @@ -286,31 +282,29 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-builders (pyproject.toml) pubchempy==1.0.5 - # via robocrys -pyarrow==23.0.1 + # via emmet-core +pyarrow==24.0.0 # via emmet-core pybtex==0.26.1 - # via - # emmet-core - # robocrys + # via emmet-core pycodestyle==2.14.0 # via # emmet-builders (pyproject.toml) # flake8 pycparser==3.0 # via cffi -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # maggma # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # maggma @@ -325,7 +319,7 @@ pygments==2.20.0 # via # mkdocs-material # pytest -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # matminer @@ -334,8 +328,7 @@ pymatgen==2026.3.23 # pymatgen-analysis-defects # pymatgen-analysis-diffusion # pymatgen-io-validation - # robocrys -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-core pymatgen-analysis-defects==2026.3.20 # via emmet-core @@ -353,6 +346,7 @@ pymdown-extensions==10.21.2 # mkdocstrings pymongo==4.10.1 # via + # emmet-core # maggma # matminer pynacl==1.6.2 @@ -377,11 +371,11 @@ python-dateutil==2.9.0.post0 # maggma # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings -pytz==2026.1.post1 +pytz==2026.2 # via # mongomock # pandas @@ -407,8 +401,6 @@ requests==2.33.1 # matminer # pymatgen-core # pymatgen-io-validation -robocrys==0.2.13 - # via emmet-core rpds-py==0.30.0 # via # jsonschema @@ -417,7 +409,7 @@ ruamel-yaml==0.19.1 # via # maggma # monty -s3transfer==0.16.0 +s3transfer==0.17.0 # via boto3 scikit-image==0.26.0 # via pymatgen-analysis-defects @@ -428,7 +420,6 @@ scipy==1.17.1 # ase # matminer # pymatgen-core - # robocrys # scikit-image # scikit-learn seaborn==0.13.2 @@ -446,7 +437,6 @@ snowballstemmer==3.0.1 spglib==2.7.0 # via # pymatgen-core - # robocrys # seekpath sshtunnel==0.4.0 # via maggma @@ -458,7 +448,7 @@ tabulate==0.10.0 # via pymatgen-core threadpoolctl==3.6.0 # via scikit-learn -tifffile==2026.4.11 +tifffile==2026.5.2 # via scikit-image tornado==6.5.5 # via livereload @@ -469,7 +459,7 @@ tqdm==4.67.3 # pymatgen-core typeguard==4.5.1 # via inflect -types-requests==2.33.0.20260408 +types-requests==2.33.0.20260503 # via emmet-builders (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-builders (pyproject.toml) @@ -486,7 +476,7 @@ typing-inspection==0.4.2 # via # pydantic # pydantic-settings -tzdata==2026.1 +tzdata==2026.2 # via pandas uncertainties==3.2.3 # via pymatgen-core @@ -495,7 +485,7 @@ urllib3==2.6.3 # botocore # requests # types-requests -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit watchdog==6.0.0 # via mkdocs diff --git a/emmet-builders/requirements/ubuntu-latest_py3.14.txt b/emmet-builders/requirements/ubuntu-latest_py3.14.txt index 8694263a2d..bb4b797d28 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.14.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.14.txt @@ -1,8 +1,8 @@ # -# This file is autogenerated by pip-compile with Python 3.13 +# This file is autogenerated by pip-compile with Python 3.14 # by the following command: # -# pip-compile --output-file=requirements/ubuntu-latest_py3.13.txt +# pip-compile --output-file=requirements/ubuntu-latest_py3.14.txt # aioitertools==0.13.0 # via maggma @@ -21,13 +21,13 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -boto3==1.42.89 +boto3==1.43.5 # via maggma -botocore==1.42.89 +botocore==1.43.5 # via # boto3 # s3transfer -certifi==2026.2.25 +certifi==2026.4.22 # via requests cffi==2.0.0 # via @@ -37,7 +37,7 @@ charset-normalizer==3.4.7 # via requests contourpy==1.3.3 # via matplotlib -cryptography==46.0.7 +cryptography==48.0.0 # via paramiko cycler==0.12.1 # via matplotlib @@ -45,16 +45,16 @@ dnspython==2.8.0 # via # maggma # pymongo -emmet-core[all]==0.86.3 +emmet-core[all]==0.86.4 # via emmet-builders (pyproject.toml) fonttools==4.62.1 # via matplotlib -idna==3.11 +idna==3.13 # via requests imageio==2.37.3 # via scikit-image inflect==7.5.0 - # via robocrys + # via emmet-core jmespath==1.1.0 # via # boto3 @@ -76,16 +76,13 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core maggma==0.72.1 # via emmet-builders (pyproject.toml) matminer==0.10.1 - # via - # emmet-builders (pyproject.toml) - # emmet-core - # robocrys -matplotlib==3.10.8 + # via emmet-builders (pyproject.toml) +matplotlib==3.10.9 # via # ase # pymatgen-core @@ -98,7 +95,6 @@ monty==2026.2.18 # maggma # matminer # pymatgen-core - # robocrys more-itertools==11.0.2 # via inflect mp-pyrho==0.5.1 @@ -107,12 +103,11 @@ mpmath==1.3.0 # via sympy msgpack==1.1.2 # via maggma -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via # pymatgen-core - # robocrys # scikit-image numpy==2.4.4 # via @@ -128,7 +123,6 @@ numpy==2.4.4 # pymatgen-analysis-diffusion # pymatgen-core # pymatgen-io-validation - # robocrys # scikit-image # scikit-learn # scipy @@ -137,11 +131,11 @@ numpy==2.4.4 # shapely # spglib # tifffile -orjson==3.11.8 +orjson==3.11.9 # via # maggma # pymatgen-core -packaging==26.1 +packaging==26.2 # via # lazy-loader # matplotlib @@ -168,31 +162,29 @@ pillow==12.2.0 plotly==6.7.0 # via pymatgen-core pubchempy==1.0.5 - # via robocrys -pyarrow==23.0.1 + # via emmet-core +pyarrow==24.0.0 # via emmet-core pybtex==0.26.1 - # via - # emmet-core - # robocrys + # via emmet-core pycparser==3.0 # via cffi -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # maggma # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # maggma # pymatgen-io-validation pydash==8.0.6 # via maggma -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # matminer @@ -201,8 +193,7 @@ pymatgen==2026.3.23 # pymatgen-analysis-defects # pymatgen-analysis-diffusion # pymatgen-io-validation - # robocrys -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-core pymatgen-analysis-defects==2026.3.20 # via emmet-core @@ -216,6 +207,7 @@ pymatgen-io-validation==0.1.2 # emmet-core pymongo==4.10.1 # via + # emmet-core # maggma # matminer pynacl==1.6.2 @@ -232,7 +224,7 @@ python-dateutil==2.9.0.post0 # pandas python-dotenv==1.2.2 # via pydantic-settings -pytz==2026.1.post1 +pytz==2026.2 # via # mongomock # pandas @@ -249,8 +241,6 @@ requests==2.33.1 # matminer # pymatgen-core # pymatgen-io-validation -robocrys==0.2.13 - # via emmet-core rpds-py==0.30.0 # via # jsonschema @@ -259,7 +249,7 @@ ruamel-yaml==0.19.1 # via # maggma # monty -s3transfer==0.16.0 +s3transfer==0.17.0 # via boto3 scikit-image==0.26.0 # via pymatgen-analysis-defects @@ -270,7 +260,6 @@ scipy==1.17.1 # ase # matminer # pymatgen-core - # robocrys # scikit-image # scikit-learn seaborn==0.13.2 @@ -286,7 +275,6 @@ six==1.17.0 spglib==2.7.0 # via # pymatgen-core - # robocrys # seekpath sshtunnel==0.4.0 # via maggma @@ -298,7 +286,7 @@ tabulate==0.10.0 # via pymatgen-core threadpoolctl==3.6.0 # via scikit-learn -tifffile==2026.4.11 +tifffile==2026.5.2 # via scikit-image tqdm==4.67.3 # via @@ -319,7 +307,7 @@ typing-inspection==0.4.2 # via # pydantic # pydantic-settings -tzdata==2026.1 +tzdata==2026.2 # via pandas uncertainties==3.2.3 # via pymatgen-core diff --git a/emmet-builders/requirements/ubuntu-latest_py3.14_extras.txt b/emmet-builders/requirements/ubuntu-latest_py3.14_extras.txt index fa3f3ae4a6..96f4c5e375 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.14_extras.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.14_extras.txt @@ -1,8 +1,8 @@ # -# This file is autogenerated by pip-compile with Python 3.13 +# This file is autogenerated by pip-compile with Python 3.14 # by the following command: # -# pip-compile --all-extras --output-file=requirements/ubuntu-latest_py3.13_extras.txt +# pip-compile --all-extras --output-file=requirements/ubuntu-latest_py3.14_extras.txt # aioitertools==0.13.0 # via maggma @@ -10,6 +10,8 @@ annotated-types==0.7.0 # via pydantic ase==3.28.0 # via pymatgen-analysis-diffusion +ast-serialize==0.3.0 + # via mypy attrs==26.1.0 # via # jsonlines @@ -21,15 +23,15 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -boto3==1.42.89 +boto3==1.43.5 # via maggma -botocore==1.42.89 +botocore==1.43.5 # via # boto3 # s3transfer bracex==2.6 # via wcmatch -certifi==2026.2.25 +certifi==2026.4.22 # via requests cffi==2.0.0 # via @@ -39,13 +41,13 @@ cfgv==3.5.0 # via pre-commit charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via mkdocs contourpy==1.3.3 # via matplotlib coverage[toml]==7.13.5 # via pytest-cov -cryptography==46.0.7 +cryptography==48.0.0 # via paramiko csscompressor==0.9.5 # via mkdocs-minify-plugin @@ -57,11 +59,11 @@ dnspython==2.8.0 # via # maggma # pymongo -emmet-core[all]==0.86.3 +emmet-core[all]==0.86.4 # via emmet-builders (pyproject.toml) execnet==2.1.2 # via pytest-xdist -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -75,14 +77,14 @@ griffelib==2.0.2 # via mkdocstrings-python htmlmin2==0.1.13 # via mkdocs-minify-plugin -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via requests imageio==2.37.3 # via scikit-image inflect==7.5.0 - # via robocrys + # via emmet-core iniconfig==2.3.0 # via pytest jinja2==3.1.6 @@ -114,11 +116,11 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -librt==0.9.0 +librt==0.10.0 # via mypy livereload==2.7.1 # via emmet-builders (pyproject.toml) -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core maggma==0.72.1 # via emmet-builders (pyproject.toml) @@ -136,11 +138,8 @@ markupsafe==3.0.3 # mkdocs-autorefs # mkdocstrings matminer==0.10.1 - # via - # emmet-builders (pyproject.toml) - # emmet-core - # robocrys -matplotlib==3.10.8 + # via emmet-builders (pyproject.toml) +matplotlib==3.10.9 # via # ase # pymatgen-core @@ -192,7 +191,6 @@ monty==2026.2.18 # maggma # matminer # pymatgen-core - # robocrys more-itertools==11.0.2 # via inflect mp-pyrho==0.5.1 @@ -201,20 +199,19 @@ mpmath==1.3.0 # via sympy msgpack==1.1.2 # via maggma -mypy==1.20.1 +mypy==2.0.0 # via emmet-builders (pyproject.toml) mypy-extensions==1.1.0 # via # emmet-builders (pyproject.toml) # mypy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly natsort==8.4.0 # via mkdocs-awesome-pages-plugin networkx==3.6.1 # via # pymatgen-core - # robocrys # scikit-image nodeenv==1.10.0 # via pre-commit @@ -232,7 +229,6 @@ numpy==2.4.4 # pymatgen-analysis-diffusion # pymatgen-core # pymatgen-io-validation - # robocrys # scikit-image # scikit-learn # scipy @@ -241,11 +237,11 @@ numpy==2.4.4 # shapely # spglib # tifffile -orjson==3.11.8 +orjson==3.11.9 # via # maggma # pymatgen-core -packaging==26.1 +packaging==26.2 # via # lazy-loader # matplotlib @@ -266,7 +262,7 @@ paramiko==3.5.1 # via # maggma # sshtunnel -pathspec==1.0.4 +pathspec==1.1.1 # via # mkdocs # mypy @@ -286,31 +282,29 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-builders (pyproject.toml) pubchempy==1.0.5 - # via robocrys -pyarrow==23.0.1 + # via emmet-core +pyarrow==24.0.0 # via emmet-core pybtex==0.26.1 - # via - # emmet-core - # robocrys + # via emmet-core pycodestyle==2.14.0 # via # emmet-builders (pyproject.toml) # flake8 pycparser==3.0 # via cffi -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # maggma # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # maggma @@ -325,7 +319,7 @@ pygments==2.20.0 # via # mkdocs-material # pytest -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # matminer @@ -334,8 +328,7 @@ pymatgen==2026.3.23 # pymatgen-analysis-defects # pymatgen-analysis-diffusion # pymatgen-io-validation - # robocrys -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-core pymatgen-analysis-defects==2026.3.20 # via emmet-core @@ -353,6 +346,7 @@ pymdown-extensions==10.21.2 # mkdocstrings pymongo==4.10.1 # via + # emmet-core # maggma # matminer pynacl==1.6.2 @@ -377,11 +371,11 @@ python-dateutil==2.9.0.post0 # maggma # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings -pytz==2026.1.post1 +pytz==2026.2 # via # mongomock # pandas @@ -407,8 +401,6 @@ requests==2.33.1 # matminer # pymatgen-core # pymatgen-io-validation -robocrys==0.2.13 - # via emmet-core rpds-py==0.30.0 # via # jsonschema @@ -417,7 +409,7 @@ ruamel-yaml==0.19.1 # via # maggma # monty -s3transfer==0.16.0 +s3transfer==0.17.0 # via boto3 scikit-image==0.26.0 # via pymatgen-analysis-defects @@ -428,7 +420,6 @@ scipy==1.17.1 # ase # matminer # pymatgen-core - # robocrys # scikit-image # scikit-learn seaborn==0.13.2 @@ -446,7 +437,6 @@ snowballstemmer==3.0.1 spglib==2.7.0 # via # pymatgen-core - # robocrys # seekpath sshtunnel==0.4.0 # via maggma @@ -458,7 +448,7 @@ tabulate==0.10.0 # via pymatgen-core threadpoolctl==3.6.0 # via scikit-learn -tifffile==2026.4.11 +tifffile==2026.5.2 # via scikit-image tornado==6.5.5 # via livereload @@ -469,7 +459,7 @@ tqdm==4.67.3 # pymatgen-core typeguard==4.5.1 # via inflect -types-requests==2.33.0.20260408 +types-requests==2.33.0.20260503 # via emmet-builders (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-builders (pyproject.toml) @@ -486,7 +476,7 @@ typing-inspection==0.4.2 # via # pydantic # pydantic-settings -tzdata==2026.1 +tzdata==2026.2 # via pandas uncertainties==3.2.3 # via pymatgen-core @@ -495,7 +485,7 @@ urllib3==2.6.3 # botocore # requests # types-requests -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit watchdog==6.0.0 # via mkdocs diff --git a/emmet-cli/requirements/ubuntu-latest_py3.11.txt b/emmet-cli/requirements/ubuntu-latest_py3.11.txt index a38f416a0a..5b56462e42 100644 --- a/emmet-cli/requirements/ubuntu-latest_py3.11.txt +++ b/emmet-cli/requirements/ubuntu-latest_py3.11.txt @@ -10,11 +10,11 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -certifi==2026.2.25 +certifi==2026.4.22 # via requests charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via emmet-cli (pyproject.toml) colorama==0.4.6 # via emmet-cli (pyproject.toml) @@ -22,29 +22,33 @@ contourpy==1.3.3 # via matplotlib cycler==0.12.1 # via matplotlib -emmet-core==0.86.3 +emmet-core==0.86.4 # via emmet-cli (pyproject.toml) fonttools==4.62.1 # via matplotlib -idna==3.11 +idna==3.13 # via requests +inflect==7.5.0 + # via emmet-core joblib==1.5.3 # via pymatgen-core kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core monty==2026.2.18 # via # emmet-core # pymatgen-core +more-itertools==11.0.2 + # via inflect mpmath==1.3.0 # via sympy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via pymatgen-core @@ -58,9 +62,9 @@ numpy==2.4.4 # pymatgen-io-validation # scipy # spglib -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # plotly @@ -74,20 +78,22 @@ plotly==6.7.0 # via pymatgen-core psutil==7.2.2 # via emmet-cli (pyproject.toml) +pubchempy==1.0.5 + # via emmet-core pybtex==0.26.1 # via emmet-core -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # pymatgen-io-validation @@ -127,6 +133,8 @@ tabulate==0.10.0 # via pymatgen-core tqdm==4.67.3 # via pymatgen-core +typeguard==4.5.1 + # via inflect typing-extensions==4.15.0 # via # blake3 @@ -134,6 +142,7 @@ typing-extensions==4.15.0 # pydantic # pydantic-core # spglib + # typeguard # typing-inspection typing-inspection==0.4.2 # via diff --git a/emmet-cli/requirements/ubuntu-latest_py3.11_extras.txt b/emmet-cli/requirements/ubuntu-latest_py3.11_extras.txt index 5e6b86c1dd..eb64372c2b 100644 --- a/emmet-cli/requirements/ubuntu-latest_py3.11_extras.txt +++ b/emmet-cli/requirements/ubuntu-latest_py3.11_extras.txt @@ -6,6 +6,8 @@ # annotated-types==0.7.0 # via pydantic +ast-serialize==0.3.0 + # via mypy bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 @@ -14,13 +16,13 @@ blake3==1.0.8 # emmet-core bracex==2.6 # via wcmatch -certifi==2026.2.25 +certifi==2026.4.22 # via requests cfgv==3.5.0 # via pre-commit charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via # emmet-cli (pyproject.toml) # mkdocs @@ -36,11 +38,11 @@ cycler==0.12.1 # via matplotlib distlib==0.4.0 # via virtualenv -emmet-core==0.86.3 +emmet-core==0.86.4 # via emmet-cli (pyproject.toml) execnet==2.1.2 # via pytest-xdist -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -54,10 +56,12 @@ griffelib==2.0.2 # via mkdocstrings-python htmlmin2==0.1.13 # via mkdocs-minify-plugin -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via requests +inflect==7.5.0 + # via emmet-core iniconfig==2.3.0 # via pytest jinja2==3.1.6 @@ -74,11 +78,11 @@ kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -librt==0.9.0 +librt==0.10.0 # via mypy livereload==2.7.1 # via emmet-cli (pyproject.toml) -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core markdown==3.10.2 # via @@ -93,7 +97,7 @@ markupsafe==3.0.3 # mkdocs # mkdocs-autorefs # mkdocstrings -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core mccabe==0.7.0 # via flake8 @@ -138,15 +142,17 @@ monty==2026.2.18 # via # emmet-core # pymatgen-core +more-itertools==11.0.2 + # via inflect mpmath==1.3.0 # via sympy -mypy==1.20.1 +mypy==2.0.0 # via emmet-cli (pyproject.toml) mypy-extensions==1.1.0 # via # emmet-cli (pyproject.toml) # mypy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly natsort==8.4.0 # via mkdocs-awesome-pages-plugin @@ -164,9 +170,9 @@ numpy==2.4.4 # pymatgen-io-validation # scipy # spglib -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # mkdocs @@ -176,7 +182,7 @@ palettable==3.3.3 # via pymatgen-core pandas==3.0.2 # via pymatgen-core -pathspec==1.0.4 +pathspec==1.1.1 # via # mkdocs # mypy @@ -193,24 +199,26 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-cli (pyproject.toml) psutil==7.2.2 # via emmet-cli (pyproject.toml) +pubchempy==1.0.5 + # via emmet-core pybtex==0.26.1 # via emmet-core pycodestyle==2.14.0 # via # emmet-cli (pyproject.toml) # flake8 -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation @@ -222,7 +230,7 @@ pygments==2.20.0 # via # mkdocs-material # pytest -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # pymatgen-io-validation @@ -254,7 +262,7 @@ python-dateutil==2.9.0.post0 # ghp-import # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings @@ -291,7 +299,9 @@ tornado==6.5.5 # via livereload tqdm==4.67.3 # via pymatgen-core -types-requests==2.33.0.20260408 +typeguard==4.5.1 + # via inflect +types-requests==2.33.0.20260503 # via emmet-cli (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-cli (pyproject.toml) @@ -303,6 +313,7 @@ typing-extensions==4.15.0 # pydantic # pydantic-core # spglib + # typeguard # typing-inspection typing-inspection==0.4.2 # via @@ -314,7 +325,7 @@ urllib3==2.6.3 # via # requests # types-requests -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit watchdog==6.0.0 # via mkdocs diff --git a/emmet-cli/requirements/ubuntu-latest_py3.12.txt b/emmet-cli/requirements/ubuntu-latest_py3.12.txt index 3024f8dba4..a484227f39 100644 --- a/emmet-cli/requirements/ubuntu-latest_py3.12.txt +++ b/emmet-cli/requirements/ubuntu-latest_py3.12.txt @@ -10,11 +10,11 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -certifi==2026.2.25 +certifi==2026.4.22 # via requests charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via emmet-cli (pyproject.toml) colorama==0.4.6 # via emmet-cli (pyproject.toml) @@ -22,29 +22,33 @@ contourpy==1.3.3 # via matplotlib cycler==0.12.1 # via matplotlib -emmet-core==0.86.3 +emmet-core==0.86.4 # via emmet-cli (pyproject.toml) fonttools==4.62.1 # via matplotlib -idna==3.11 +idna==3.13 # via requests +inflect==7.5.0 + # via emmet-core joblib==1.5.3 # via pymatgen-core kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core monty==2026.2.18 # via # emmet-core # pymatgen-core +more-itertools==11.0.2 + # via inflect mpmath==1.3.0 # via sympy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via pymatgen-core @@ -58,9 +62,9 @@ numpy==2.4.4 # pymatgen-io-validation # scipy # spglib -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # plotly @@ -74,20 +78,22 @@ plotly==6.7.0 # via pymatgen-core psutil==7.2.2 # via emmet-cli (pyproject.toml) +pubchempy==1.0.5 + # via emmet-core pybtex==0.26.1 # via emmet-core -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # pymatgen-io-validation @@ -127,12 +133,15 @@ tabulate==0.10.0 # via pymatgen-core tqdm==4.67.3 # via pymatgen-core +typeguard==4.5.1 + # via inflect typing-extensions==4.15.0 # via # emmet-core # pydantic # pydantic-core # spglib + # typeguard # typing-inspection typing-inspection==0.4.2 # via diff --git a/emmet-cli/requirements/ubuntu-latest_py3.12_extras.txt b/emmet-cli/requirements/ubuntu-latest_py3.12_extras.txt index e0a3a2ec70..79e26dbd2c 100644 --- a/emmet-cli/requirements/ubuntu-latest_py3.12_extras.txt +++ b/emmet-cli/requirements/ubuntu-latest_py3.12_extras.txt @@ -6,6 +6,8 @@ # annotated-types==0.7.0 # via pydantic +ast-serialize==0.3.0 + # via mypy bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 @@ -14,13 +16,13 @@ blake3==1.0.8 # emmet-core bracex==2.6 # via wcmatch -certifi==2026.2.25 +certifi==2026.4.22 # via requests cfgv==3.5.0 # via pre-commit charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via # emmet-cli (pyproject.toml) # mkdocs @@ -36,11 +38,11 @@ cycler==0.12.1 # via matplotlib distlib==0.4.0 # via virtualenv -emmet-core==0.86.3 +emmet-core==0.86.4 # via emmet-cli (pyproject.toml) execnet==2.1.2 # via pytest-xdist -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -54,10 +56,12 @@ griffelib==2.0.2 # via mkdocstrings-python htmlmin2==0.1.13 # via mkdocs-minify-plugin -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via requests +inflect==7.5.0 + # via emmet-core iniconfig==2.3.0 # via pytest jinja2==3.1.6 @@ -74,11 +78,11 @@ kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -librt==0.9.0 +librt==0.10.0 # via mypy livereload==2.7.1 # via emmet-cli (pyproject.toml) -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core markdown==3.10.2 # via @@ -93,7 +97,7 @@ markupsafe==3.0.3 # mkdocs # mkdocs-autorefs # mkdocstrings -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core mccabe==0.7.0 # via flake8 @@ -138,15 +142,17 @@ monty==2026.2.18 # via # emmet-core # pymatgen-core +more-itertools==11.0.2 + # via inflect mpmath==1.3.0 # via sympy -mypy==1.20.1 +mypy==2.0.0 # via emmet-cli (pyproject.toml) mypy-extensions==1.1.0 # via # emmet-cli (pyproject.toml) # mypy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly natsort==8.4.0 # via mkdocs-awesome-pages-plugin @@ -164,9 +170,9 @@ numpy==2.4.4 # pymatgen-io-validation # scipy # spglib -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # mkdocs @@ -176,7 +182,7 @@ palettable==3.3.3 # via pymatgen-core pandas==3.0.2 # via pymatgen-core -pathspec==1.0.4 +pathspec==1.1.1 # via # mkdocs # mypy @@ -193,24 +199,26 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-cli (pyproject.toml) psutil==7.2.2 # via emmet-cli (pyproject.toml) +pubchempy==1.0.5 + # via emmet-core pybtex==0.26.1 # via emmet-core pycodestyle==2.14.0 # via # emmet-cli (pyproject.toml) # flake8 -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation @@ -222,7 +230,7 @@ pygments==2.20.0 # via # mkdocs-material # pytest -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # pymatgen-io-validation @@ -254,7 +262,7 @@ python-dateutil==2.9.0.post0 # ghp-import # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings @@ -291,7 +299,9 @@ tornado==6.5.5 # via livereload tqdm==4.67.3 # via pymatgen-core -types-requests==2.33.0.20260408 +typeguard==4.5.1 + # via inflect +types-requests==2.33.0.20260503 # via emmet-cli (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-cli (pyproject.toml) @@ -302,6 +312,7 @@ typing-extensions==4.15.0 # pydantic # pydantic-core # spglib + # typeguard # typing-inspection typing-inspection==0.4.2 # via @@ -313,7 +324,7 @@ urllib3==2.6.3 # via # requests # types-requests -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit watchdog==6.0.0 # via mkdocs diff --git a/emmet-cli/requirements/ubuntu-latest_py3.13.txt b/emmet-cli/requirements/ubuntu-latest_py3.13.txt index 1d9411b9f6..247fa142f0 100644 --- a/emmet-cli/requirements/ubuntu-latest_py3.13.txt +++ b/emmet-cli/requirements/ubuntu-latest_py3.13.txt @@ -10,11 +10,11 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -certifi==2026.2.25 +certifi==2026.4.22 # via requests charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via emmet-cli (pyproject.toml) colorama==0.4.6 # via emmet-cli (pyproject.toml) @@ -22,29 +22,33 @@ contourpy==1.3.3 # via matplotlib cycler==0.12.1 # via matplotlib -emmet-core==0.86.3 +emmet-core==0.86.4 # via emmet-cli (pyproject.toml) fonttools==4.62.1 # via matplotlib -idna==3.11 +idna==3.13 # via requests +inflect==7.5.0 + # via emmet-core joblib==1.5.3 # via pymatgen-core kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core monty==2026.2.18 # via # emmet-core # pymatgen-core +more-itertools==11.0.2 + # via inflect mpmath==1.3.0 # via sympy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via pymatgen-core @@ -58,9 +62,9 @@ numpy==2.4.4 # pymatgen-io-validation # scipy # spglib -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # plotly @@ -74,20 +78,22 @@ plotly==6.7.0 # via pymatgen-core psutil==7.2.2 # via emmet-cli (pyproject.toml) +pubchempy==1.0.5 + # via emmet-core pybtex==0.26.1 # via emmet-core -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # pymatgen-io-validation @@ -127,11 +133,14 @@ tabulate==0.10.0 # via pymatgen-core tqdm==4.67.3 # via pymatgen-core +typeguard==4.5.1 + # via inflect typing-extensions==4.15.0 # via # emmet-core # pydantic # pydantic-core + # typeguard # typing-inspection typing-inspection==0.4.2 # via diff --git a/emmet-cli/requirements/ubuntu-latest_py3.13_extras.txt b/emmet-cli/requirements/ubuntu-latest_py3.13_extras.txt index c4f0d5d54a..4244f8a1f3 100644 --- a/emmet-cli/requirements/ubuntu-latest_py3.13_extras.txt +++ b/emmet-cli/requirements/ubuntu-latest_py3.13_extras.txt @@ -6,6 +6,8 @@ # annotated-types==0.7.0 # via pydantic +ast-serialize==0.3.0 + # via mypy bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 @@ -14,13 +16,13 @@ blake3==1.0.8 # emmet-core bracex==2.6 # via wcmatch -certifi==2026.2.25 +certifi==2026.4.22 # via requests cfgv==3.5.0 # via pre-commit charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via # emmet-cli (pyproject.toml) # mkdocs @@ -36,11 +38,11 @@ cycler==0.12.1 # via matplotlib distlib==0.4.0 # via virtualenv -emmet-core==0.86.3 +emmet-core==0.86.4 # via emmet-cli (pyproject.toml) execnet==2.1.2 # via pytest-xdist -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -54,10 +56,12 @@ griffelib==2.0.2 # via mkdocstrings-python htmlmin2==0.1.13 # via mkdocs-minify-plugin -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via requests +inflect==7.5.0 + # via emmet-core iniconfig==2.3.0 # via pytest jinja2==3.1.6 @@ -74,11 +78,11 @@ kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -librt==0.9.0 +librt==0.10.0 # via mypy livereload==2.7.1 # via emmet-cli (pyproject.toml) -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core markdown==3.10.2 # via @@ -93,7 +97,7 @@ markupsafe==3.0.3 # mkdocs # mkdocs-autorefs # mkdocstrings -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core mccabe==0.7.0 # via flake8 @@ -138,15 +142,17 @@ monty==2026.2.18 # via # emmet-core # pymatgen-core +more-itertools==11.0.2 + # via inflect mpmath==1.3.0 # via sympy -mypy==1.20.1 +mypy==2.0.0 # via emmet-cli (pyproject.toml) mypy-extensions==1.1.0 # via # emmet-cli (pyproject.toml) # mypy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly natsort==8.4.0 # via mkdocs-awesome-pages-plugin @@ -164,9 +170,9 @@ numpy==2.4.4 # pymatgen-io-validation # scipy # spglib -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # mkdocs @@ -176,7 +182,7 @@ palettable==3.3.3 # via pymatgen-core pandas==3.0.2 # via pymatgen-core -pathspec==1.0.4 +pathspec==1.1.1 # via # mkdocs # mypy @@ -193,24 +199,26 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-cli (pyproject.toml) psutil==7.2.2 # via emmet-cli (pyproject.toml) +pubchempy==1.0.5 + # via emmet-core pybtex==0.26.1 # via emmet-core pycodestyle==2.14.0 # via # emmet-cli (pyproject.toml) # flake8 -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation @@ -222,7 +230,7 @@ pygments==2.20.0 # via # mkdocs-material # pytest -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # pymatgen-io-validation @@ -254,7 +262,7 @@ python-dateutil==2.9.0.post0 # ghp-import # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings @@ -291,7 +299,9 @@ tornado==6.5.5 # via livereload tqdm==4.67.3 # via pymatgen-core -types-requests==2.33.0.20260408 +typeguard==4.5.1 + # via inflect +types-requests==2.33.0.20260503 # via emmet-cli (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-cli (pyproject.toml) @@ -301,6 +311,7 @@ typing-extensions==4.15.0 # mypy # pydantic # pydantic-core + # typeguard # typing-inspection typing-inspection==0.4.2 # via @@ -312,7 +323,7 @@ urllib3==2.6.3 # via # requests # types-requests -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit watchdog==6.0.0 # via mkdocs diff --git a/emmet-cli/requirements/ubuntu-latest_py3.14.txt b/emmet-cli/requirements/ubuntu-latest_py3.14.txt index 1d9411b9f6..895b2e1cb2 100644 --- a/emmet-cli/requirements/ubuntu-latest_py3.14.txt +++ b/emmet-cli/requirements/ubuntu-latest_py3.14.txt @@ -1,8 +1,8 @@ # -# This file is autogenerated by pip-compile with Python 3.13 +# This file is autogenerated by pip-compile with Python 3.14 # by the following command: # -# pip-compile --output-file=requirements/ubuntu-latest_py3.13.txt +# pip-compile --output-file=requirements/ubuntu-latest_py3.14.txt # annotated-types==0.7.0 # via pydantic @@ -10,11 +10,11 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core -certifi==2026.2.25 +certifi==2026.4.22 # via requests charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via emmet-cli (pyproject.toml) colorama==0.4.6 # via emmet-cli (pyproject.toml) @@ -22,29 +22,33 @@ contourpy==1.3.3 # via matplotlib cycler==0.12.1 # via matplotlib -emmet-core==0.86.3 +emmet-core==0.86.4 # via emmet-cli (pyproject.toml) fonttools==4.62.1 # via matplotlib -idna==3.11 +idna==3.13 # via requests +inflect==7.5.0 + # via emmet-core joblib==1.5.3 # via pymatgen-core kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core monty==2026.2.18 # via # emmet-core # pymatgen-core +more-itertools==11.0.2 + # via inflect mpmath==1.3.0 # via sympy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via pymatgen-core @@ -58,9 +62,9 @@ numpy==2.4.4 # pymatgen-io-validation # scipy # spglib -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # plotly @@ -74,20 +78,22 @@ plotly==6.7.0 # via pymatgen-core psutil==7.2.2 # via emmet-cli (pyproject.toml) +pubchempy==1.0.5 + # via emmet-core pybtex==0.26.1 # via emmet-core -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # pymatgen-io-validation @@ -127,11 +133,14 @@ tabulate==0.10.0 # via pymatgen-core tqdm==4.67.3 # via pymatgen-core +typeguard==4.5.1 + # via inflect typing-extensions==4.15.0 # via # emmet-core # pydantic # pydantic-core + # typeguard # typing-inspection typing-inspection==0.4.2 # via diff --git a/emmet-cli/requirements/ubuntu-latest_py3.14_extras.txt b/emmet-cli/requirements/ubuntu-latest_py3.14_extras.txt index c4f0d5d54a..e47f08a317 100644 --- a/emmet-cli/requirements/ubuntu-latest_py3.14_extras.txt +++ b/emmet-cli/requirements/ubuntu-latest_py3.14_extras.txt @@ -1,11 +1,13 @@ # -# This file is autogenerated by pip-compile with Python 3.13 +# This file is autogenerated by pip-compile with Python 3.14 # by the following command: # -# pip-compile --all-extras --output-file=requirements/ubuntu-latest_py3.13_extras.txt +# pip-compile --all-extras --output-file=requirements/ubuntu-latest_py3.14_extras.txt # annotated-types==0.7.0 # via pydantic +ast-serialize==0.3.0 + # via mypy bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 @@ -14,13 +16,13 @@ blake3==1.0.8 # emmet-core bracex==2.6 # via wcmatch -certifi==2026.2.25 +certifi==2026.4.22 # via requests cfgv==3.5.0 # via pre-commit charset-normalizer==3.4.7 # via requests -click==8.3.2 +click==8.3.3 # via # emmet-cli (pyproject.toml) # mkdocs @@ -36,11 +38,11 @@ cycler==0.12.1 # via matplotlib distlib==0.4.0 # via virtualenv -emmet-core==0.86.3 +emmet-core==0.86.4 # via emmet-cli (pyproject.toml) execnet==2.1.2 # via pytest-xdist -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -54,10 +56,12 @@ griffelib==2.0.2 # via mkdocstrings-python htmlmin2==0.1.13 # via mkdocs-minify-plugin -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via requests +inflect==7.5.0 + # via emmet-core iniconfig==2.3.0 # via pytest jinja2==3.1.6 @@ -74,11 +78,11 @@ kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -librt==0.9.0 +librt==0.10.0 # via mypy livereload==2.7.1 # via emmet-cli (pyproject.toml) -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core markdown==3.10.2 # via @@ -93,7 +97,7 @@ markupsafe==3.0.3 # mkdocs # mkdocs-autorefs # mkdocstrings -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core mccabe==0.7.0 # via flake8 @@ -138,15 +142,17 @@ monty==2026.2.18 # via # emmet-core # pymatgen-core +more-itertools==11.0.2 + # via inflect mpmath==1.3.0 # via sympy -mypy==1.20.1 +mypy==2.0.0 # via emmet-cli (pyproject.toml) mypy-extensions==1.1.0 # via # emmet-cli (pyproject.toml) # mypy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly natsort==8.4.0 # via mkdocs-awesome-pages-plugin @@ -164,9 +170,9 @@ numpy==2.4.4 # pymatgen-io-validation # scipy # spglib -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # mkdocs @@ -176,7 +182,7 @@ palettable==3.3.3 # via pymatgen-core pandas==3.0.2 # via pymatgen-core -pathspec==1.0.4 +pathspec==1.1.1 # via # mkdocs # mypy @@ -193,24 +199,26 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-cli (pyproject.toml) psutil==7.2.2 # via emmet-cli (pyproject.toml) +pubchempy==1.0.5 + # via emmet-core pybtex==0.26.1 # via emmet-core pycodestyle==2.14.0 # via # emmet-cli (pyproject.toml) # flake8 -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core # pymatgen-io-validation @@ -222,7 +230,7 @@ pygments==2.20.0 # via # mkdocs-material # pytest -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core # pymatgen-io-validation @@ -254,7 +262,7 @@ python-dateutil==2.9.0.post0 # ghp-import # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings @@ -291,7 +299,9 @@ tornado==6.5.5 # via livereload tqdm==4.67.3 # via pymatgen-core -types-requests==2.33.0.20260408 +typeguard==4.5.1 + # via inflect +types-requests==2.33.0.20260503 # via emmet-cli (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-cli (pyproject.toml) @@ -301,6 +311,7 @@ typing-extensions==4.15.0 # mypy # pydantic # pydantic-core + # typeguard # typing-inspection typing-inspection==0.4.2 # via @@ -312,7 +323,7 @@ urllib3==2.6.3 # via # requests # types-requests -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit watchdog==6.0.0 # via mkdocs diff --git a/emmet-core/emmet/core/lobster.py b/emmet-core/emmet/core/lobster.py index 5d04a3166a..2cb422345f 100644 --- a/emmet-core/emmet/core/lobster.py +++ b/emmet-core/emmet/core/lobster.py @@ -4,6 +4,7 @@ import logging import time +import json import orjson from pathlib import Path from typing import TYPE_CHECKING @@ -12,7 +13,7 @@ from monty.os.path import zpath from monty.io import zopen from monty.dev import requires -from monty.json import MontyDecoder +from monty.json import MontyDecoder, jsanitize from pydantic import BaseModel, Field from pymatgen.core import Structure @@ -32,15 +33,17 @@ from typing_extensions import Self from emmet.core.structure import StructureMetadata -from emmet.core.utils import jsanitize, arrow_incompatible +from emmet.core.utils import arrow_incompatible from emmet.core.types.typing import DateTimeType try: - from lobsterpy.cohp.analyze import Analysis - from lobsterpy.cohp.describe import Description -except ImportError: - Analysis = None - Description = None + from lobsterpy.coxx.analyze import Analysis + from lobsterpy.coxx.describe import Description + from lobsterpy.quality.analyze import LobsterCalcQuality +except ImportError as exc: + raise ImportError( + "`pip install lobsterpy` to use the features in `emmet.core.lobster`" + ) from exc if TYPE_CHECKING: from typing import Any, Literal @@ -139,18 +142,20 @@ class LobsterinModel(BaseModel): cohp_end_energy: float = Field(description="End energy for COHP computation") gaussian_smearing_width: float | None = Field( - None, description="Set the smearing width in eV,default is 0.2 (eV)" + None, + description="Set the smearing width in eV,default is 0.2 (eV)", ) use_decimal_places: int | None = Field( None, description="Set the decimal places to print in output files, default is 5", ) cohp_steps: float | None = Field( - None, description="Number steps in COHPCAR; similar to NEDOS of VASP" + None, + description="Number steps in COHPCAR; similar to NEDOS of VASP", ) basis_set: str = Field(description="basis set of computation") cohp_generator: str = Field( - description="Build the list of atom pairs to be analyzed using given distance" + description="Build the list of atom pairs to be analyzed using given distance", ) save_projection_to_file: bool | None = Field( None, description="Save the results of projections" @@ -159,7 +164,7 @@ class LobsterinModel(BaseModel): None, description="Writes DOS output from the orthonormalized LCAO basis" ) basis_functions: list[str] = Field( - description="Specify the basis functions for element" + description="Specify the basis functions for element", ) @@ -342,11 +347,11 @@ def from_directory( try: start = time.time() - analyse = Analysis( - path_to_poscar=file_paths["CONTCAR"], - path_to_icohplist=file_paths["ICOHPLIST"], - path_to_cohpcar=file_paths["COHPCAR"], - path_to_charge=file_paths["CHARGE"], + analyse = Analysis.from_files( + structure_path=file_paths["CONTCAR"], + icoxxlist_path=file_paths["ICOHPLIST"], + coxxcar_path=file_paths["COHPCAR"], + charge_path=file_paths["CHARGE"], which_bonds=which_bonds, **lobsterpy_kwargs_updated, ) @@ -392,14 +397,15 @@ def from_directory( if save_cohp_plots: describe.plot_cohps( save=True, - filename=f"automatic_cohp_plots_{which_bonds}.pdf", + filename=dir_name / f"automatic_cohp_plots_{which_bonds}.pdf", hide=True, **plot_kwargs, ) filename = dir_name / f"condensed_bonding_analysis_{which_bonds}" - with open(f"{filename}.json", "wb") as fp: - fp.write(orjson.dumps(analyse.condensed_bonding_analysis)) + with open(f"{filename}.json", "w") as fp: + # fp.write(orjson.dumps(analyse.condensed_bonding_analysis)) + fp.write(json.dumps(analyse.condensed_bonding_analysis)) with open(f"{filename}.txt", "w") as fp: fp.write("\n".join(describe.text)) @@ -575,18 +581,22 @@ def from_directory( "bva_comp": True, **calc_quality_kwargs, } - cal_quality_dict = Analysis.get_lobster_calc_quality_summary( - path_to_poscar=file_paths["CONTCAR"], - path_to_vasprun=file_paths["vasprun.xml"], - path_to_charge=file_paths["CHARGE"], - path_to_potcar=file_paths.get("POTCAR"), - path_to_doscar=doscar_path, - path_to_lobsterin=file_paths["lobsterin"], - path_to_lobsterout=file_paths["lobsterout"], - path_to_bandoverlaps=file_paths.get("bandOverlaps"), + + lob_calc_qual = LobsterCalcQuality.from_files( + poscar=file_paths["CONTCAR"], + charge=file_paths["CHARGE"], + doscar=doscar_path, + bandoverlaps=file_paths.get("bandOverlaps"), + vasprun=file_paths["vasprun.xml"], + lobsterin=file_paths["lobsterin"], + lobsterout=file_paths["lobsterout"], + ) + + calc_quality_dict = lob_calc_qual.get_calculation_quality_summary( **calc_quality_kwargs_updated, ) - return cls(**cal_quality_dict) + + return cls(**calc_quality_dict) @arrow_incompatible @@ -819,7 +829,7 @@ def from_directory( calc_quality_kwargs=calc_quality_kwargs, ) - calc_quality_text = Description.get_calc_quality_description( + calc_quality_text = LobsterCalcQuality.describe( calc_quality_summary.model_dump() ) diff --git a/emmet-core/emmet/core/trajectory.py b/emmet-core/emmet/core/trajectory.py index f829e0b9be..9313edcee1 100644 --- a/emmet-core/emmet/core/trajectory.py +++ b/emmet-core/emmet/core/trajectory.py @@ -26,9 +26,9 @@ from pyarrow import Table as ArrowTable except ImportError: - pa = None - pa_pq = None - ArrowTable = None + pa = None # type: ignore[assignment] + pa_pq = None # type: ignore[assignment] + ArrowTable = None # type: ignore[assignment] if TYPE_CHECKING: from collections.abc import Iterable diff --git a/emmet-core/pyproject.toml b/emmet-core/pyproject.toml index fd162035b6..988d2c48e4 100644 --- a/emmet-core/pyproject.toml +++ b/emmet-core/pyproject.toml @@ -55,6 +55,7 @@ all = [ "pyarrow", "pymongo", "pycodcif", + "lobsterpy", ] test = [ "pre-commit", @@ -78,6 +79,3 @@ docs = [ "sphinx-autodoc-typehints", "myst-parser", ] -bonding = [ - "lobsterpy" -] diff --git a/emmet-core/requirements/ubuntu-latest_py3.11.txt b/emmet-core/requirements/ubuntu-latest_py3.11.txt index 32114a63ba..21ecd7b65d 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.11.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.11.txt @@ -10,7 +10,7 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core (pyproject.toml) -certifi==2026.2.25 +certifi==2026.4.22 # via requests charset-normalizer==3.4.7 # via requests @@ -20,7 +20,7 @@ cycler==0.12.1 # via matplotlib fonttools==4.62.1 # via matplotlib -idna==3.11 +idna==3.13 # via requests inflect==7.5.0 # via emmet-core (pyproject.toml) @@ -30,9 +30,9 @@ kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core monty==2026.2.18 # via @@ -42,7 +42,7 @@ more-itertools==11.0.2 # via inflect mpmath==1.3.0 # via sympy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via pymatgen-core @@ -56,9 +56,9 @@ numpy==2.4.4 # pymatgen-io-validation # scipy # spglib -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # plotly @@ -74,18 +74,18 @@ pubchempy==1.0.5 # via emmet-core (pyproject.toml) pybtex==0.26.1 # via emmet-core (pyproject.toml) -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core (pyproject.toml) # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core (pyproject.toml) # pymatgen-io-validation -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core (pyproject.toml) # pymatgen-io-validation diff --git a/emmet-core/requirements/ubuntu-latest_py3.11_extras.txt b/emmet-core/requirements/ubuntu-latest_py3.11_extras.txt index 221bac8410..59d49a7cca 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.11_extras.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.11_extras.txt @@ -10,13 +10,15 @@ annotated-types==0.7.0 # via pydantic ase==3.28.0 # via pymatgen-analysis-diffusion +ast-serialize==0.3.0 + # via mypy babel==2.18.0 # via sphinx bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core (pyproject.toml) -certifi==2026.2.25 +certifi==2026.4.22 # via requests cfgv==3.5.0 # via pre-commit @@ -42,7 +44,7 @@ docutils==0.21.2 # sphinx-rtd-theme execnet==2.1.2 # via pytest-xdist -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -50,9 +52,9 @@ flake8==7.3.0 # via emmet-core (pyproject.toml) fonttools==4.62.1 # via matplotlib -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via requests imageio==2.37.3 # via scikit-image @@ -76,17 +78,19 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -librt==0.9.0 +librt==0.10.0 # via mypy -lxml==6.0.4 +lobsterpy==0.6.1 + # via emmet-core (pyproject.toml) +lxml==6.1.0 # via pymatgen-core -markdown-it-py==4.0.0 +markdown-it-py==4.1.0 # via # mdit-py-plugins # myst-parser markupsafe==3.0.3 # via jinja2 -matplotlib==3.10.8 +matplotlib==3.10.9 # via # ase # pymatgen-core @@ -108,7 +112,7 @@ mp-pyrho==0.5.1 # via pymatgen-analysis-defects mpmath==1.3.0 # via sympy -mypy==1.20.1 +mypy==2.0.0 # via emmet-core (pyproject.toml) mypy-extensions==1.1.0 # via @@ -116,7 +120,7 @@ mypy-extensions==1.1.0 # mypy myst-parser==5.0.0 # via emmet-core (pyproject.toml) -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via @@ -129,6 +133,7 @@ numpy==2.4.4 # ase # contourpy # imageio + # lobsterpy # matplotlib # monty # pandas @@ -143,9 +148,9 @@ numpy==2.4.4 # shapely # spglib # tifffile -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # lazy-loader # matplotlib @@ -159,7 +164,7 @@ pandas==3.0.2 # via # pymatgen-core # seaborn -pathspec==1.0.4 +pathspec==1.1.1 # via mypy pillow==12.2.0 # via @@ -176,13 +181,13 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-core (pyproject.toml) psutil==7.2.2 # via custodian pubchempy==1.0.5 # via emmet-core (pyproject.toml) -pyarrow==23.0.1 +pyarrow==24.0.0 # via emmet-core (pyproject.toml) pybtex==0.26.1 # via emmet-core (pyproject.toml) @@ -190,14 +195,14 @@ pycodestyle==2.14.0 # via # emmet-core (pyproject.toml) # flake8 -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core (pyproject.toml) # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core (pyproject.toml) # pymatgen-io-validation @@ -209,15 +214,16 @@ pygments==2.20.0 # via # pytest # sphinx -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core (pyproject.toml) + # lobsterpy # mp-pyrho # pymatgen-analysis-alloys # pymatgen-analysis-defects # pymatgen-analysis-diffusion # pymatgen-io-validation -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-core (pyproject.toml) pymatgen-analysis-defects==2026.3.20 # via emmet-core (pyproject.toml) @@ -227,7 +233,7 @@ pymatgen-core==2026.4.16 # via pymatgen pymatgen-io-validation==0.1.2 # via emmet-core (pyproject.toml) -pymongo==4.16.0 +pymongo==4.17.0 # via emmet-core (pyproject.toml) pyparsing==3.3.2 # via @@ -246,7 +252,7 @@ python-dateutil==2.9.0.post0 # via # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings @@ -331,7 +337,7 @@ tqdm==4.67.3 # via pymatgen-core typeguard==4.5.1 # via inflect -types-requests==2.33.0.20260408 +types-requests==2.33.0.20260503 # via emmet-core (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-core (pyproject.toml) @@ -355,7 +361,7 @@ urllib3==2.6.3 # via # requests # types-requests -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit wincertstore==0.2.1 # via emmet-core (pyproject.toml) diff --git a/emmet-core/requirements/ubuntu-latest_py3.12.txt b/emmet-core/requirements/ubuntu-latest_py3.12.txt index 1e65dbaa7d..23d66ab045 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.12.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.12.txt @@ -10,7 +10,7 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core (pyproject.toml) -certifi==2026.2.25 +certifi==2026.4.22 # via requests charset-normalizer==3.4.7 # via requests @@ -20,7 +20,7 @@ cycler==0.12.1 # via matplotlib fonttools==4.62.1 # via matplotlib -idna==3.11 +idna==3.13 # via requests inflect==7.5.0 # via emmet-core (pyproject.toml) @@ -30,9 +30,9 @@ kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core monty==2026.2.18 # via @@ -42,7 +42,7 @@ more-itertools==11.0.2 # via inflect mpmath==1.3.0 # via sympy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via pymatgen-core @@ -56,9 +56,9 @@ numpy==2.4.4 # pymatgen-io-validation # scipy # spglib -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # plotly @@ -74,18 +74,18 @@ pubchempy==1.0.5 # via emmet-core (pyproject.toml) pybtex==0.26.1 # via emmet-core (pyproject.toml) -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core (pyproject.toml) # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core (pyproject.toml) # pymatgen-io-validation -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core (pyproject.toml) # pymatgen-io-validation diff --git a/emmet-core/requirements/ubuntu-latest_py3.12_extras.txt b/emmet-core/requirements/ubuntu-latest_py3.12_extras.txt index 8d2f626877..232e3eded4 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.12_extras.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.12_extras.txt @@ -10,13 +10,15 @@ annotated-types==0.7.0 # via pydantic ase==3.28.0 # via pymatgen-analysis-diffusion +ast-serialize==0.3.0 + # via mypy babel==2.18.0 # via sphinx bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core (pyproject.toml) -certifi==2026.2.25 +certifi==2026.4.22 # via requests cfgv==3.5.0 # via pre-commit @@ -42,7 +44,7 @@ docutils==0.21.2 # sphinx-rtd-theme execnet==2.1.2 # via pytest-xdist -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -50,9 +52,9 @@ flake8==7.3.0 # via emmet-core (pyproject.toml) fonttools==4.62.1 # via matplotlib -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via requests imageio==2.37.3 # via scikit-image @@ -76,17 +78,19 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -librt==0.9.0 +librt==0.10.0 # via mypy -lxml==6.0.4 +lobsterpy==0.6.1 + # via emmet-core (pyproject.toml) +lxml==6.1.0 # via pymatgen-core -markdown-it-py==4.0.0 +markdown-it-py==4.1.0 # via # mdit-py-plugins # myst-parser markupsafe==3.0.3 # via jinja2 -matplotlib==3.10.8 +matplotlib==3.10.9 # via # ase # pymatgen-core @@ -108,7 +112,7 @@ mp-pyrho==0.5.1 # via pymatgen-analysis-defects mpmath==1.3.0 # via sympy -mypy==1.20.1 +mypy==2.0.0 # via emmet-core (pyproject.toml) mypy-extensions==1.1.0 # via @@ -116,7 +120,7 @@ mypy-extensions==1.1.0 # mypy myst-parser==5.0.0 # via emmet-core (pyproject.toml) -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via @@ -129,6 +133,7 @@ numpy==2.4.4 # ase # contourpy # imageio + # lobsterpy # matplotlib # monty # pandas @@ -143,9 +148,9 @@ numpy==2.4.4 # shapely # spglib # tifffile -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # lazy-loader # matplotlib @@ -159,7 +164,7 @@ pandas==3.0.2 # via # pymatgen-core # seaborn -pathspec==1.0.4 +pathspec==1.1.1 # via mypy pillow==12.2.0 # via @@ -176,13 +181,13 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-core (pyproject.toml) psutil==7.2.2 # via custodian pubchempy==1.0.5 # via emmet-core (pyproject.toml) -pyarrow==23.0.1 +pyarrow==24.0.0 # via emmet-core (pyproject.toml) pybtex==0.26.1 # via emmet-core (pyproject.toml) @@ -190,14 +195,14 @@ pycodestyle==2.14.0 # via # emmet-core (pyproject.toml) # flake8 -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core (pyproject.toml) # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core (pyproject.toml) # pymatgen-io-validation @@ -209,15 +214,16 @@ pygments==2.20.0 # via # pytest # sphinx -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core (pyproject.toml) + # lobsterpy # mp-pyrho # pymatgen-analysis-alloys # pymatgen-analysis-defects # pymatgen-analysis-diffusion # pymatgen-io-validation -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-core (pyproject.toml) pymatgen-analysis-defects==2026.3.20 # via emmet-core (pyproject.toml) @@ -227,7 +233,7 @@ pymatgen-core==2026.4.16 # via pymatgen pymatgen-io-validation==0.1.2 # via emmet-core (pyproject.toml) -pymongo==4.16.0 +pymongo==4.17.0 # via emmet-core (pyproject.toml) pyparsing==3.3.2 # via @@ -246,7 +252,7 @@ python-dateutil==2.9.0.post0 # via # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings @@ -325,13 +331,13 @@ tabulate==0.10.0 # via # pymatgen-core # sphinx-markdown-builder -tifffile==2026.4.11 +tifffile==2026.5.2 # via scikit-image tqdm==4.67.3 # via pymatgen-core typeguard==4.5.1 # via inflect -types-requests==2.33.0.20260408 +types-requests==2.33.0.20260503 # via emmet-core (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-core (pyproject.toml) @@ -354,7 +360,7 @@ urllib3==2.6.3 # via # requests # types-requests -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit wincertstore==0.2.1 # via emmet-core (pyproject.toml) diff --git a/emmet-core/requirements/ubuntu-latest_py3.13.txt b/emmet-core/requirements/ubuntu-latest_py3.13.txt index 2259656d69..a3f88d47a7 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.13.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.13.txt @@ -10,7 +10,7 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core (pyproject.toml) -certifi==2026.2.25 +certifi==2026.4.22 # via requests charset-normalizer==3.4.7 # via requests @@ -20,7 +20,7 @@ cycler==0.12.1 # via matplotlib fonttools==4.62.1 # via matplotlib -idna==3.11 +idna==3.13 # via requests inflect==7.5.0 # via emmet-core (pyproject.toml) @@ -30,9 +30,9 @@ kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core monty==2026.2.18 # via @@ -42,7 +42,7 @@ more-itertools==11.0.2 # via inflect mpmath==1.3.0 # via sympy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via pymatgen-core @@ -56,9 +56,9 @@ numpy==2.4.4 # pymatgen-io-validation # scipy # spglib -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # plotly @@ -74,18 +74,18 @@ pubchempy==1.0.5 # via emmet-core (pyproject.toml) pybtex==0.26.1 # via emmet-core (pyproject.toml) -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core (pyproject.toml) # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core (pyproject.toml) # pymatgen-io-validation -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core (pyproject.toml) # pymatgen-io-validation diff --git a/emmet-core/requirements/ubuntu-latest_py3.13_extras.txt b/emmet-core/requirements/ubuntu-latest_py3.13_extras.txt index 4590fe029c..5f185b7710 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.13_extras.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.13_extras.txt @@ -10,13 +10,15 @@ annotated-types==0.7.0 # via pydantic ase==3.28.0 # via pymatgen-analysis-diffusion +ast-serialize==0.3.0 + # via mypy babel==2.18.0 # via sphinx bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core (pyproject.toml) -certifi==2026.2.25 +certifi==2026.4.22 # via requests cfgv==3.5.0 # via pre-commit @@ -42,7 +44,7 @@ docutils==0.21.2 # sphinx-rtd-theme execnet==2.1.2 # via pytest-xdist -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -50,9 +52,9 @@ flake8==7.3.0 # via emmet-core (pyproject.toml) fonttools==4.62.1 # via matplotlib -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via requests imageio==2.37.3 # via scikit-image @@ -76,17 +78,19 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -librt==0.9.0 +librt==0.10.0 # via mypy -lxml==6.0.4 +lobsterpy==0.6.1 + # via emmet-core (pyproject.toml) +lxml==6.1.0 # via pymatgen-core -markdown-it-py==4.0.0 +markdown-it-py==4.1.0 # via # mdit-py-plugins # myst-parser markupsafe==3.0.3 # via jinja2 -matplotlib==3.10.8 +matplotlib==3.10.9 # via # ase # pymatgen-core @@ -108,7 +112,7 @@ mp-pyrho==0.5.1 # via pymatgen-analysis-defects mpmath==1.3.0 # via sympy -mypy==1.20.1 +mypy==2.0.0 # via emmet-core (pyproject.toml) mypy-extensions==1.1.0 # via @@ -116,7 +120,7 @@ mypy-extensions==1.1.0 # mypy myst-parser==5.0.0 # via emmet-core (pyproject.toml) -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via @@ -129,6 +133,7 @@ numpy==2.4.4 # ase # contourpy # imageio + # lobsterpy # matplotlib # monty # pandas @@ -143,9 +148,9 @@ numpy==2.4.4 # shapely # spglib # tifffile -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # lazy-loader # matplotlib @@ -159,7 +164,7 @@ pandas==3.0.2 # via # pymatgen-core # seaborn -pathspec==1.0.4 +pathspec==1.1.1 # via mypy pillow==12.2.0 # via @@ -176,13 +181,13 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-core (pyproject.toml) psutil==7.2.2 # via custodian pubchempy==1.0.5 # via emmet-core (pyproject.toml) -pyarrow==23.0.1 +pyarrow==24.0.0 # via emmet-core (pyproject.toml) pybtex==0.26.1 # via emmet-core (pyproject.toml) @@ -190,14 +195,14 @@ pycodestyle==2.14.0 # via # emmet-core (pyproject.toml) # flake8 -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core (pyproject.toml) # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core (pyproject.toml) # pymatgen-io-validation @@ -209,15 +214,16 @@ pygments==2.20.0 # via # pytest # sphinx -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core (pyproject.toml) + # lobsterpy # mp-pyrho # pymatgen-analysis-alloys # pymatgen-analysis-defects # pymatgen-analysis-diffusion # pymatgen-io-validation -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-core (pyproject.toml) pymatgen-analysis-defects==2026.3.20 # via emmet-core (pyproject.toml) @@ -227,7 +233,7 @@ pymatgen-core==2026.4.16 # via pymatgen pymatgen-io-validation==0.1.2 # via emmet-core (pyproject.toml) -pymongo==4.16.0 +pymongo==4.17.0 # via emmet-core (pyproject.toml) pyparsing==3.3.2 # via @@ -246,7 +252,7 @@ python-dateutil==2.9.0.post0 # via # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings @@ -325,13 +331,13 @@ tabulate==0.10.0 # via # pymatgen-core # sphinx-markdown-builder -tifffile==2026.4.11 +tifffile==2026.5.2 # via scikit-image tqdm==4.67.3 # via pymatgen-core typeguard==4.5.1 # via inflect -types-requests==2.33.0.20260408 +types-requests==2.33.0.20260503 # via emmet-core (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-core (pyproject.toml) @@ -353,7 +359,7 @@ urllib3==2.6.3 # via # requests # types-requests -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit wincertstore==0.2.1 # via emmet-core (pyproject.toml) diff --git a/emmet-core/requirements/ubuntu-latest_py3.14.txt b/emmet-core/requirements/ubuntu-latest_py3.14.txt index 2259656d69..3926b2cad2 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.14.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.14.txt @@ -1,8 +1,8 @@ # -# This file is autogenerated by pip-compile with Python 3.13 +# This file is autogenerated by pip-compile with Python 3.14 # by the following command: # -# pip-compile --output-file=requirements/ubuntu-latest_py3.13.txt +# pip-compile --output-file=requirements/ubuntu-latest_py3.14.txt # annotated-types==0.7.0 # via pydantic @@ -10,7 +10,7 @@ bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core (pyproject.toml) -certifi==2026.2.25 +certifi==2026.4.22 # via requests charset-normalizer==3.4.7 # via requests @@ -20,7 +20,7 @@ cycler==0.12.1 # via matplotlib fonttools==4.62.1 # via matplotlib -idna==3.11 +idna==3.13 # via requests inflect==7.5.0 # via emmet-core (pyproject.toml) @@ -30,9 +30,9 @@ kiwisolver==1.5.0 # via matplotlib latexcodec==3.0.1 # via pybtex -lxml==6.0.4 +lxml==6.1.0 # via pymatgen-core -matplotlib==3.10.8 +matplotlib==3.10.9 # via pymatgen-core monty==2026.2.18 # via @@ -42,7 +42,7 @@ more-itertools==11.0.2 # via inflect mpmath==1.3.0 # via sympy -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via pymatgen-core @@ -56,9 +56,9 @@ numpy==2.4.4 # pymatgen-io-validation # scipy # spglib -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # matplotlib # plotly @@ -74,18 +74,18 @@ pubchempy==1.0.5 # via emmet-core (pyproject.toml) pybtex==0.26.1 # via emmet-core (pyproject.toml) -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core (pyproject.toml) # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core (pyproject.toml) # pymatgen-io-validation -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core (pyproject.toml) # pymatgen-io-validation diff --git a/emmet-core/requirements/ubuntu-latest_py3.14_extras.txt b/emmet-core/requirements/ubuntu-latest_py3.14_extras.txt index 4590fe029c..7d1d04bea4 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.14_extras.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.14_extras.txt @@ -1,8 +1,8 @@ # -# This file is autogenerated by pip-compile with Python 3.13 +# This file is autogenerated by pip-compile with Python 3.14 # by the following command: # -# pip-compile --all-extras --output-file=requirements/ubuntu-latest_py3.13_extras.txt +# pip-compile --all-extras --output-file=requirements/ubuntu-latest_py3.14_extras.txt # alabaster==1.0.0 # via sphinx @@ -10,13 +10,15 @@ annotated-types==0.7.0 # via pydantic ase==3.28.0 # via pymatgen-analysis-diffusion +ast-serialize==0.3.0 + # via mypy babel==2.18.0 # via sphinx bibtexparser==1.4.4 # via pymatgen-core blake3==1.0.8 # via emmet-core (pyproject.toml) -certifi==2026.2.25 +certifi==2026.4.22 # via requests cfgv==3.5.0 # via pre-commit @@ -42,7 +44,7 @@ docutils==0.21.2 # sphinx-rtd-theme execnet==2.1.2 # via pytest-xdist -filelock==3.28.0 +filelock==3.29.0 # via # python-discovery # virtualenv @@ -50,9 +52,9 @@ flake8==7.3.0 # via emmet-core (pyproject.toml) fonttools==4.62.1 # via matplotlib -identify==2.6.18 +identify==2.6.19 # via pre-commit -idna==3.11 +idna==3.13 # via requests imageio==2.37.3 # via scikit-image @@ -76,17 +78,19 @@ latexcodec==3.0.1 # via pybtex lazy-loader==0.5 # via scikit-image -librt==0.9.0 +librt==0.10.0 # via mypy -lxml==6.0.4 +lobsterpy==0.6.1 + # via emmet-core (pyproject.toml) +lxml==6.1.0 # via pymatgen-core -markdown-it-py==4.0.0 +markdown-it-py==4.1.0 # via # mdit-py-plugins # myst-parser markupsafe==3.0.3 # via jinja2 -matplotlib==3.10.8 +matplotlib==3.10.9 # via # ase # pymatgen-core @@ -108,7 +112,7 @@ mp-pyrho==0.5.1 # via pymatgen-analysis-defects mpmath==1.3.0 # via sympy -mypy==1.20.1 +mypy==2.0.0 # via emmet-core (pyproject.toml) mypy-extensions==1.1.0 # via @@ -116,7 +120,7 @@ mypy-extensions==1.1.0 # mypy myst-parser==5.0.0 # via emmet-core (pyproject.toml) -narwhals==2.19.0 +narwhals==2.20.0 # via plotly networkx==3.6.1 # via @@ -129,6 +133,7 @@ numpy==2.4.4 # ase # contourpy # imageio + # lobsterpy # matplotlib # monty # pandas @@ -143,9 +148,9 @@ numpy==2.4.4 # shapely # spglib # tifffile -orjson==3.11.8 +orjson==3.11.9 # via pymatgen-core -packaging==26.1 +packaging==26.2 # via # lazy-loader # matplotlib @@ -159,7 +164,7 @@ pandas==3.0.2 # via # pymatgen-core # seaborn -pathspec==1.0.4 +pathspec==1.1.1 # via mypy pillow==12.2.0 # via @@ -176,13 +181,13 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.5.1 +pre-commit==4.6.0 # via emmet-core (pyproject.toml) psutil==7.2.2 # via custodian pubchempy==1.0.5 # via emmet-core (pyproject.toml) -pyarrow==23.0.1 +pyarrow==24.0.0 # via emmet-core (pyproject.toml) pybtex==0.26.1 # via emmet-core (pyproject.toml) @@ -190,14 +195,14 @@ pycodestyle==2.14.0 # via # emmet-core (pyproject.toml) # flake8 -pydantic==2.13.1 +pydantic==2.13.4 # via # emmet-core (pyproject.toml) # pydantic-settings # pymatgen-io-validation -pydantic-core==2.46.1 +pydantic-core==2.46.4 # via pydantic -pydantic-settings==2.13.1 +pydantic-settings==2.14.0 # via # emmet-core (pyproject.toml) # pymatgen-io-validation @@ -209,15 +214,16 @@ pygments==2.20.0 # via # pytest # sphinx -pymatgen==2026.3.23 +pymatgen==2026.5.4 # via # emmet-core (pyproject.toml) + # lobsterpy # mp-pyrho # pymatgen-analysis-alloys # pymatgen-analysis-defects # pymatgen-analysis-diffusion # pymatgen-io-validation -pymatgen-analysis-alloys==0.0.8 +pymatgen-analysis-alloys==0.0.9 # via emmet-core (pyproject.toml) pymatgen-analysis-defects==2026.3.20 # via emmet-core (pyproject.toml) @@ -227,7 +233,7 @@ pymatgen-core==2026.4.16 # via pymatgen pymatgen-io-validation==0.1.2 # via emmet-core (pyproject.toml) -pymongo==4.16.0 +pymongo==4.17.0 # via emmet-core (pyproject.toml) pyparsing==3.3.2 # via @@ -246,7 +252,7 @@ python-dateutil==2.9.0.post0 # via # matplotlib # pandas -python-discovery==1.2.2 +python-discovery==1.3.0 # via virtualenv python-dotenv==1.2.2 # via pydantic-settings @@ -325,13 +331,13 @@ tabulate==0.10.0 # via # pymatgen-core # sphinx-markdown-builder -tifffile==2026.4.11 +tifffile==2026.5.2 # via scikit-image tqdm==4.67.3 # via pymatgen-core typeguard==4.5.1 # via inflect -types-requests==2.33.0.20260408 +types-requests==2.33.0.20260503 # via emmet-core (pyproject.toml) types-setuptools==82.0.0.20260408 # via emmet-core (pyproject.toml) @@ -353,7 +359,7 @@ urllib3==2.6.3 # via # requests # types-requests -virtualenv==21.2.4 +virtualenv==21.3.1 # via pre-commit wincertstore==0.2.1 # via emmet-core (pyproject.toml) diff --git a/emmet-core/tests/test_lobster.py b/emmet-core/tests/test_lobster.py new file mode 100644 index 0000000000..f4c6354425 --- /dev/null +++ b/emmet-core/tests/test_lobster.py @@ -0,0 +1,132 @@ +"""Test Lobster document class.""" + +from pathlib import Path +import pytest +from pymatgen.core.structure import Structure +from pymatgen.electronic_structure.cohp import Cohp, CompleteCohp +from pymatgen.electronic_structure.dos import LobsterCompleteDos +from pymatgen.io.lobster import ( + Bandoverlaps, + Charge, + Grosspop, + Icohplist, + MadelungEnergies, + SitePotential, +) + +try: + from emmet.core.lobster import ( + CalcQualitySummary, + LobsterinModel, + LobsteroutModel, + LobsterTaskDocument, + StrongestBonds, + ) +except ImportError: + pytest.skip(allow_module_level=True) + + +@pytest.fixture(scope="module") +def lobster_test_dir(test_dir: Path) -> Path: + return test_dir / "lobster" + + +@pytest.mark.parametrize("save_cohp_plots", [True, False]) +@pytest.mark.parametrize("store_lso_dos", [True, False]) +@pytest.mark.parametrize("add_coxxcar_to_task_document", [True, False]) +def test_lobster_task_doc( + lobster_test_dir, + save_cohp_plots, + store_lso_dos, + add_coxxcar_to_task_document, + tmp_path, +): + lobster_doc = LobsterTaskDocument.from_directory( + dir_name=lobster_test_dir / "mp-2534", + save_cohp_plots=save_cohp_plots, + store_lso_dos=store_lso_dos, + add_coxxcar_to_task_document=add_coxxcar_to_task_document, + save_cba_jsons=tmp_path / "cba.json.gz", + save_computational_data_jsons=tmp_path / "computational_data.json.gz", + ) + assert isinstance(lobster_doc, LobsterTaskDocument) + if add_coxxcar_to_task_document: + assert { + *map( + type, + (lobster_doc.cohp_data, lobster_doc.cobi_data, lobster_doc.coop_data), + ) + } == {CompleteCohp} + else: + assert { + *map( + type, + (lobster_doc.cohp_data, lobster_doc.cobi_data, lobster_doc.coop_data), + ) + } == {type(None)} + assert Path(tmp_path / "cba.json.gz").is_file() + assert Path(tmp_path / "computational_data.json.gz").is_file() + + assert isinstance(lobster_doc.structure, Structure) + assert isinstance(lobster_doc.lobsterout, LobsteroutModel) + assert lobster_doc.lobsterout.charge_spilling[0] == pytest.approx( + 0.00989999, abs=1e-7 + ) + + assert isinstance(lobster_doc.lobsterin, LobsterinModel) + assert isinstance(lobster_doc.calc_quality_summary, CalcQualitySummary) + assert lobster_doc.lobsterin.cohp_start_energy == -5 + assert isinstance(lobster_doc.strongest_bonds, StrongestBonds) + assert lobster_doc.strongest_bonds.strongest_bonds_icohp["As-Ga"] == pytest.approx( + {"bond_strength": -4.32971, "length": 2.4899} + ) + assert lobster_doc.strongest_bonds.strongest_bonds_icobi["As-Ga"] == pytest.approx( + {"bond_strength": 0.82707, "length": 2.4899} + ) + assert lobster_doc.strongest_bonds.strongest_bonds_icoop["As-Ga"] == pytest.approx( + {"bond_strength": 0.31405, "length": 2.4899} + ) + assert lobster_doc.strongest_bonds.which_bonds == "all" + assert lobster_doc.strongest_bonds_cation_anion.strongest_bonds_icohp[ + "As-Ga" + ] == pytest.approx({"bond_strength": -4.32971, "length": 2.4899}) + assert lobster_doc.strongest_bonds_cation_anion.strongest_bonds_icobi[ + "As-Ga" + ] == pytest.approx({"bond_strength": 0.82707, "length": 2.4899}) + assert lobster_doc.strongest_bonds_cation_anion.strongest_bonds_icoop[ + "As-Ga" + ] == pytest.approx({"bond_strength": 0.31405, "length": 2.4899}) + assert lobster_doc.strongest_bonds_cation_anion.which_bonds == "cation-anion" + assert isinstance( + lobster_doc.lobsterpy_data.cohp_plot_data.data["Ga1: 4 x As-Ga"], Cohp + ) + assert lobster_doc.lobsterpy_data.which_bonds == "all" + assert lobster_doc.lobsterpy_data_cation_anion.which_bonds == "cation-anion" + assert lobster_doc.lobsterpy_data.number_of_considered_ions == 2 + assert isinstance( + lobster_doc.lobsterpy_data_cation_anion.cohp_plot_data.data["Ga1: 4 x As-Ga"], + Cohp, + ) + assert isinstance(lobster_doc.lobsterpy_text, str) + assert isinstance(lobster_doc.lobsterpy_text_cation_anion, str) + + assert isinstance(lobster_doc.dos, LobsterCompleteDos) + assert isinstance(lobster_doc.charges, Charge) + assert isinstance(lobster_doc.madelung_energies, MadelungEnergies) + assert isinstance(lobster_doc.site_potentials, SitePotential) + assert isinstance(lobster_doc.band_overlaps, Bandoverlaps) + assert { + *map( + type, + (lobster_doc.icohp_list, lobster_doc.icobi_list, lobster_doc.icoop_list), + ) + } == {Icohplist} + assert isinstance(lobster_doc.gross_populations, Grosspop) + assert lobster_doc.chemsys == "As-Ga" + + # delete files generated as part of test exec + to_delete_ext = ["*.pdf", "*.txt", "*json*"] + for ext in to_delete_ext: + for file in (lobster_test_dir / "mp-2534").rglob(ext): + if file.is_file(): + file.unlink() diff --git a/test_files/lobster/mp-2534/CHARGE.lobster.gz b/test_files/lobster/mp-2534/CHARGE.lobster.gz new file mode 100644 index 0000000000..60f99fb1a9 Binary files /dev/null and b/test_files/lobster/mp-2534/CHARGE.lobster.gz differ diff --git a/test_files/lobster/mp-2534/COBICAR.lobster.gz b/test_files/lobster/mp-2534/COBICAR.lobster.gz new file mode 100644 index 0000000000..99956364c3 Binary files /dev/null and b/test_files/lobster/mp-2534/COBICAR.lobster.gz differ diff --git a/test_files/lobster/mp-2534/COHPCAR.lobster.gz b/test_files/lobster/mp-2534/COHPCAR.lobster.gz new file mode 100644 index 0000000000..05545e74ad Binary files /dev/null and b/test_files/lobster/mp-2534/COHPCAR.lobster.gz differ diff --git a/test_files/lobster/mp-2534/CONTCAR.gz b/test_files/lobster/mp-2534/CONTCAR.gz new file mode 100644 index 0000000000..6f155bee93 Binary files /dev/null and b/test_files/lobster/mp-2534/CONTCAR.gz differ diff --git a/test_files/lobster/mp-2534/COOPCAR.lobster.gz b/test_files/lobster/mp-2534/COOPCAR.lobster.gz new file mode 100644 index 0000000000..812f26cbfc Binary files /dev/null and b/test_files/lobster/mp-2534/COOPCAR.lobster.gz differ diff --git a/test_files/lobster/mp-2534/DOSCAR.lobster.gz b/test_files/lobster/mp-2534/DOSCAR.lobster.gz new file mode 100644 index 0000000000..a8571028b8 Binary files /dev/null and b/test_files/lobster/mp-2534/DOSCAR.lobster.gz differ diff --git a/test_files/lobster/mp-2534/GROSSPOP.lobster.gz b/test_files/lobster/mp-2534/GROSSPOP.lobster.gz new file mode 100644 index 0000000000..5f02bd9daa Binary files /dev/null and b/test_files/lobster/mp-2534/GROSSPOP.lobster.gz differ diff --git a/test_files/lobster/mp-2534/ICOBILIST.lobster.gz b/test_files/lobster/mp-2534/ICOBILIST.lobster.gz new file mode 100644 index 0000000000..d3275a64ad Binary files /dev/null and b/test_files/lobster/mp-2534/ICOBILIST.lobster.gz differ diff --git a/test_files/lobster/mp-2534/ICOHPLIST.lobster.gz b/test_files/lobster/mp-2534/ICOHPLIST.lobster.gz new file mode 100644 index 0000000000..d56f5cee3b Binary files /dev/null and b/test_files/lobster/mp-2534/ICOHPLIST.lobster.gz differ diff --git a/test_files/lobster/mp-2534/ICOOPLIST.lobster.gz b/test_files/lobster/mp-2534/ICOOPLIST.lobster.gz new file mode 100644 index 0000000000..5b41233e2b Binary files /dev/null and b/test_files/lobster/mp-2534/ICOOPLIST.lobster.gz differ diff --git a/test_files/lobster/mp-2534/MadelungEnergies.lobster.gz b/test_files/lobster/mp-2534/MadelungEnergies.lobster.gz new file mode 100644 index 0000000000..e13505f016 Binary files /dev/null and b/test_files/lobster/mp-2534/MadelungEnergies.lobster.gz differ diff --git a/test_files/lobster/mp-2534/SitePotentials.lobster.gz b/test_files/lobster/mp-2534/SitePotentials.lobster.gz new file mode 100644 index 0000000000..5a9b066aff Binary files /dev/null and b/test_files/lobster/mp-2534/SitePotentials.lobster.gz differ diff --git a/test_files/lobster/mp-2534/bandOverlaps.lobster.gz b/test_files/lobster/mp-2534/bandOverlaps.lobster.gz new file mode 100644 index 0000000000..a63e68fac1 Binary files /dev/null and b/test_files/lobster/mp-2534/bandOverlaps.lobster.gz differ diff --git a/test_files/lobster/mp-2534/lobsterin.gz b/test_files/lobster/mp-2534/lobsterin.gz new file mode 100644 index 0000000000..2945c11739 Binary files /dev/null and b/test_files/lobster/mp-2534/lobsterin.gz differ diff --git a/test_files/lobster/mp-2534/lobsterout.gz b/test_files/lobster/mp-2534/lobsterout.gz new file mode 100644 index 0000000000..f25d6c0027 Binary files /dev/null and b/test_files/lobster/mp-2534/lobsterout.gz differ diff --git a/test_files/lobster/mp-2534/vasprun.xml.gz b/test_files/lobster/mp-2534/vasprun.xml.gz new file mode 100644 index 0000000000..1f9712c18a Binary files /dev/null and b/test_files/lobster/mp-2534/vasprun.xml.gz differ