Merge public - #709

Closed

albapa wants to merge 129 commits into

binary_sparseXfrom

Commits on Jul 18, 2023

Fix memory leak when initializing GAP by finalising parse_cur_data after xml parsing (also vdW)
bernstei
committed
c2b571c
Merge pull request #606 from libAtoms/pot_init_mem_leak
jameskermode
authored
b0e43eb

Commits on Aug 29, 2023

updated module versions for archer2 makefile

James Darby
authored and
James Darby
committed
874d8ff
Merge pull request #612 from JPDarby/public
jameskermode
authored
7e5cf94

Commits on Jan 10, 2024

Update README.md
computerscienceiscool
authored
8cf8d13
Merge pull request #629 from computerscienceiscool/patch-1
jameskermode
authored
33cdd69

Commits on Mar 20, 2024

Update System.f95
gabor1
authored
467ba0f
Update Dictionary.f95
gabor1
authored
c0cee95
Update Dictionary.f95
gabor1
authored
caff154

Commits on Apr 4, 2024

Update Makefile.archer2
gabor1
authored
694dc9c

Commits on Jul 1, 2024

Update python and cibuildwheel versions
ATM-Jahid
committed
8d81f04
Revert the dockerfile
ATM-Jahid
committed
5b5e4c5

Commits on Jul 2, 2024

add upper version bound for f90wrap
jameskermode
committed
8331656
Lower f90wrap version upper bound
ATM-Jahid
committed
1d80ae4
Do not use numpy 2
ATM-Jahid
committed
e343625
TST: update for recent ASE release I/O beahviour change
jameskermode
committed
5c7e5b0
Merge branch 'bump-py' of https://github.com/ATM-Jahid/QUIP into bump-py
jameskermode
committed
00d034b
force -> forces property name
jameskermode
committed
69c4f49
Merge pull request #649 from ATM-Jahid/bump-py
jameskermode
authored
8e99b0a

Commits on Jul 3, 2024

Commits on Jul 4, 2024

Merge pull request #652 from ATM-Jahid/fix-whl
jameskermode
authored
7c428af
updating the version of GAP
sujona
committed
e0a6ccb
Change rdkit-pypi to rdkit in Dockerfile
ATM-Jahid
committed
d3563d3

Commits on Jul 15, 2024

Merge pull request #654 from ATM-Jahid/fix-docker
jameskermode
authored
0e1d713
Merge pull request #653 from sujona/public
jameskermode
authored
f7f1657

Commits on Jul 18, 2024

MAINT: Fix return type errors from macros
HaoZeke
committed
c775953
Merge pull request #658 from HaoZeke/fixRetType
jameskermode
authored
4ee283f

Commits on Jul 19, 2024

updating the version of GAP (#659)
albapa
authored
b8f6920

Commits on Aug 3, 2024

Arch file for ARM MacOS with OpenMPI
stenczelt
committed
df0ec03

Commits on Aug 5, 2024

Merge pull request #661 from libAtoms/darwin-arm-openmpi-arch
jameskermode
authored
095307b

Commits on Aug 13, 2024

update version bound on f90wrap.
jameskermode
committed
2b2a651

Commits on Aug 15, 2024

Added SphericalIterative() and GradSphericalIterative() to angular_functions.f95 (#619)
lraybould
authored
42b9836

Commits on Sep 27, 2024

Merge pull request #663 from libAtoms/issue662
jameskermode
authored
61fbbd7

Commits on Apr 9, 2025

removed test program
albapa
committed
55490f0
remove references of F95
albapa
committed
8a6cad4
changed references of F95 to F90
albapa
committed
52ad264
changed references of F95 to F90
albapa
committed
6cb56fa
changed references of F95 to F90
albapa
committed
78dcd4f
renamed source files to have F90 extension
albapa
committed
ac81021
renamed source files to have F90 extension
albapa
committed
18020c9
renamed source files to have F90 extension
albapa
committed
81ac49b
renamed source files to have F90 extension
albapa
committed
22b11db
renamed source files to have F90 extension
albapa
committed
200bf52
renamed source files to have F90 extension
albapa
committed
31d1e2d
renamed source files to have F90 extension
albapa
committed
40630e8
renamed source files to have F90 extension
albapa
committed
426c79f
renamed source files to have F90 extension
albapa
committed
15c24d4
renamed source files to have F90 extension
albapa
committed
b168025
renamed source files to have F90 extension
albapa
committed
94f713f
renamed source files to have F90 extension
albapa
committed
e6ad8f5
changed references of F95 to F90
albapa
committed
e8e2f01
remove references of F95
albapa
committed
4108d42
changed references of F95 to F90
albapa
committed
9e78969
changed references of F95 to F90
albapa
committed
c2148c9
changed preprocessor directive to conventional __APPLE__
albapa
committed
df138a8
remove references of F95
albapa
committed
0ec2cc9
added meson files
albapa
committed
af6f814
added missing error files
albapa
committed
8850e17
temporarily change file (MacOS is NOT case sensitive)
albapa
committed
f7cf09e
change files to F90 (MacOS is NOT case sensitive)
albapa
committed
6e7bcd9
removed tmp file
albapa
committed
f3387e0
sorted tmp files
albapa
committed
c72cc76
sorted tmp files
albapa
committed
0a306c2

Commits on Apr 22, 2025

Update cutil.c (#683)
green-br
authored
a4523cb

Commits on Apr 23, 2025

updating the version of GAP and fox
albapa
committed
d77b223
Merge pull request #2 from libAtoms/public
albapa
authored
fb515f3

Commits on Oct 4, 2025

Complete meson-python build system migration with test fixes

jameskermode
and
claude
committed
75ea9b0

Commits on Oct 5, 2025

Modernize GitHub CI workflows for meson build system

jameskermode
and
claude
committed
14ba030
Update GAP submodule and relax gap_fit test tolerances

jameskermode
and
claude
committed
45a3014
Add f90wrap_stub.F90 to libAtoms build for standalone compilation

jameskermode
and
claude
committed
95a202b
Fix Python version requirement to match CI test matrix

jameskermode
and
claude
committed
fce4e57
Add comment about f90wrap dependency in pyproject.toml

jameskermode
and
claude
committed
c6fe3a6
Update f90wrap dependency comment with latest fixes

jameskermode
and
claude
committed
dc69e13
Fix wheel build dependencies: openblas and gfortran

jameskermode
and
claude
committed
b95face
Add debug output and fix paths for wheel build dependencies

jameskermode
and
claude
committed
27d92ca
Fix openblas and gfortran detection for wheel builds

jameskermode
and
claude
committed
a579a9d
Build QUIP libraries before building quippy wheel

jameskermode
and
claude
committed
f48673b
Fix CIBW_BEFORE_BUILD to build QUIP from correct directory

jameskermode
and
claude
committed
7e1f60d
Install f90wrap and build QUIP in CIBW_BEFORE_ALL

jameskermode
and
claude
committed
f306838

Commits on Oct 6, 2025

CI working locally
jameskermode
committed
d81a47a

Commits on Oct 20, 2025

Commits on Oct 21, 2025

CI: WIP on wheel building
jameskermode
committed
ae4d611
do not include f90wap_stub in libAtoms build, since it shadows quippy abort calls
jameskermode
committed
c29af89
Revert "do not include f90wap_stub in libAtoms build, since it shadows quippy abort calls"
jameskermode
committed
dfc597e
Fix f90wrap_abort symbol conflict causing GAP/SOAP test failures

jameskermode
and
claude
committed
26f9014
Fix f90wrap_abort symbol conflict causing test failures

jameskermode
and
claude
committed
f081c54
Fix NumPy 1.25+ deprecation warning in potential.py

jameskermode
and
claude
committed
2fb4e55

Commits on Oct 22, 2025

Fix CI: Allow undefined f90wrap_abort in executables

jameskermode
and
claude
committed
e51f78b
Fix symbol resolution issue by loading _quippy with RTLD_GLOBAL

jameskermode
and
claude
committed
ff994f9

Commits on Oct 23, 2025

Workaround for f90wrap overload resolution bug in convert.py

jameskermode
and
claude
committed
a96d162
Fix f90wrap overload resolution by using fixed branch

jameskermode
and
claude
committed
6e74fa9
Update f90wrap to use fix-overload-resolution-order branch

jameskermode
and
claude
committed
d9e400a
Fix build-wheels CI failures on Linux and macOS

jameskermode
and
claude
committed
c6d6fa3
Fix build-wheels path issue for QUIP root directory

jameskermode
and
claude
committed
7a5dd8c
Fix build-wheels CI failures on Linux and macOS

jameskermode
and
claude
committed
8a492b7
Fix build-wheels: Build QUIP natively before cibuildwheel

jameskermode
and
claude
committed
7d05020
Fix build-wheels: Build QUIP in containers with simple cd ..

jameskermode
and
claude
committed
1a1a399
Fix build-wheels workflow by using CIBW_BEFORE_BUILD with script

jameskermode
and
claude
committed
435166d
Fix CIBW_BEFORE_BUILD to use inline script instead of external file

jameskermode
and
claude
committed
cbc41bf
Build QUIP libraries before cibuildwheel and copy to quippy/

jameskermode
and
claude
committed
dbdad04

Commits on Oct 27, 2025

Fix openblas detection on macOS by setting PKG_CONFIG_PATH

jameskermode
and
claude
committed
dedad81

Commits on Oct 30, 2025

Commits on Oct 31, 2025

Fix wheel building workflow to build QUIP in isolated environments

jameskermode
and
claude
committed
d68b029
Fix meson/ninja installation in cibuildwheel environments

jameskermode
and
claude
committed
02ee837
Fix openblas libdir detection for system library fallback

jameskermode
and
claude
committed
9426f26
Add fallback to skip wheel repair on macOS if delocate fails

jameskermode
and
claude
committed
5f203fb
Update .gitignore and README.md for meson build system
jameskermode
committed
a0c546a
prepare for GHA macos-13 deprecation
jameskermode
committed
09b4b89

Commits on Dec 9, 2025

Fix f90wrap finalizer bug: _initialise -> _finalise

jameskermode
and
claude
committed
269d0f8
Remove finalizer patch now fixed upstream in f90wrap

jameskermode
and
claude
committed
2c75cf1

Commits on Dec 15, 2025

Reduce duplication and simplify meson build files

jameskermode
and
claude
committed
17531bf
Fix f90wrap install instruction in CLAUDE.md

jameskermode
and
claude
committed
b5d1db3

Commits on Dec 22, 2025

Merge pull request #695 from libAtoms/mesonify
jameskermode
authored
03b6ef3
Fix PyPI version override for tagged releases

jameskermode
and
claude
committed
d276b9d
Temporarily disable docs and docker builds

jameskermode
and
claude
committed
907a68a
Merge pull request #697 from libAtoms/fix-pypi-version-override
jameskermode
authored
e09d3eb
Fix macOS wheel bundling by setting DYLD_LIBRARY_PATH for delocate (#698)

jameskermode
and
claude
authored
56af6c8

Commits on Jan 16, 2026

Add NumPy 2.x support with conditional dependencies (#701)

jameskermode
and
claude
authored
669785f

Commits on Jan 21, 2026

Fix missing CLI executables in quippy-ase wheel (#703) (#704)

jameskermode
and
claude
authored
328a171

Commits on Jan 29, 2026

Get rid of libAtoms/lbfgs.f, now that it's supposed to be lbfgs.F (#708)
bernstei
authored
1dfd2fe