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Update lobster schema #1444

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Merged
esoteric-ephemera merged 16 commits into from
May 8, 2026
Merged

Update lobster schema #1444

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d71d301
add pymatgen+lobsterpy fork in testing workflo
naik-aakash May 3, 2026
0935bb7
update lobsterpy imports
naik-aakash May 3, 2026
8cda3ad
add initial test
naik-aakash May 3, 2026
a3f4256
remove test execution artifacts
naik-aakash May 3, 2026
c6cdd62
update lobsterpy commit hash
naik-aakash May 3, 2026
4ae3a88
Update LobsterPy dependency commit in testing.yml
naik-aakash May 3, 2026
d7899a8
remove leftover old api code and update test
naik-aakash May 3, 2026
52771d6
fix plot save paths
naik-aakash May 7, 2026
f6f33b6
remove non necessary test files
naik-aakash May 7, 2026
631d23e
remove fork installs of pymatgen and lobsterpy
naik-aakash May 7, 2026
e3d9470
fix path of plots saved from CBA
naik-aakash May 7, 2026
8f42c2c
minor update in test to delete test exec artifacts
naik-aakash May 7, 2026
b6f294e
auto dependency upgrades
invalid-email-address May 7, 2026
12425fb
mypy
esoteric-ephemera May 7, 2026
4ecf64c
more mypy
esoteric-ephemera May 8, 2026
02144c5
clean up import checks + add lobsterpy to all imports
esoteric-ephemera May 8, 2026
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2 changes: 1 addition & 1 deletion emmet-api/emmet/api/routes/materials/synthesis/data_adaptor_synpro.py
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Original file line number Diff line number Diff line change
Expand Up @@ -48,7 +48,7 @@ def convert_conditions(cond, op_type):
}


all_posible_ops = set()
all_posible_ops: set[str] = set()


def convert_op(op):
Expand Down
42 changes: 21 additions & 21 deletions emmet-api/requirements/ubuntu-latest_py3.11.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -40,19 +40,19 @@ 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
gunicorn==24.1.1
# via emmet-api (pyproject.toml)
h11==0.16.0
# via uvicorn
idna==3.11
idna==3.13
# via
# anyio
# requests
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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)
Expand All @@ -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
Expand All @@ -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
Expand Down Expand Up @@ -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
Expand Down
64 changes: 33 additions & 31 deletions emmet-api/requirements/ubuntu-latest_py3.11_extras.txt
View file
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Original file line number Diff line number Diff line change
Expand Up @@ -16,21 +16,23 @@ 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
bracex==2.6
# via wcmatch
bytecode==0.17.0
# via ddtrace
certifi==2026.2.25
certifi==2026.4.22
# via
# httpcore
# httpx
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand Down Expand Up @@ -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
Expand All @@ -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
Expand Down Expand Up @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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)
Expand Down Expand Up @@ -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
Expand All @@ -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
Expand Down Expand Up @@ -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)
Expand Down Expand Up @@ -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
Expand Down
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