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Test for ase fileio caching with VASP example
Build docs #260: Pull request #332 synchronize by JPDarby
August 27, 2024 09:00 3m 29s JPDarby:ase_cache
August 27, 2024 09:00 3m 29s
Try to fix sign of scalar diffs and parity quantities in error analysis
Python Package and tests #853: Pull request #336 synchronize by bernstei
August 22, 2024 16:46 3m 39s fit_error_parity_sign
August 22, 2024 16:46 3m 39s
Add support for stress in wfl.fit.error
publish to pypi #112: Commit 26508fc pushed by bernstei
August 22, 2024 16:46 1m 4s fit_error_parity_sign
August 22, 2024 16:46 1m 4s
Try to fix sign of scalar diffs and parity quantities in error analysis
Python Package and tests #852: Pull request #336 opened by bernstei
August 20, 2024 19:38 2m 57s fit_error_parity_sign
August 20, 2024 19:38 2m 57s
Update version
Build docs #257: Pull request #334 synchronize by gelzinyte
August 16, 2024 13:18 3m 11s tidy-and-bump-version
August 16, 2024 13:18 3m 11s
Update version
Python Package and tests #851: Pull request #334 synchronize by gelzinyte
August 16, 2024 13:18 2m 37s tidy-and-bump-version
August 16, 2024 13:18 2m 37s
make docs be version-specific
publish to pypi #110: Commit 0686077 pushed by gelzinyte
August 16, 2024 13:18 19s tidy-and-bump-version
August 16, 2024 13:18 19s
Update ORCA to work with ASE v3.23
Python Package and tests #850: Pull request #333 synchronize by gelzinyte
August 16, 2024 12:27 3m 5s orca-update
August 16, 2024 12:27 3m 5s
Update ORCA to work with ASE v3.23
Build docs #256: Pull request #333 synchronize by gelzinyte
August 16, 2024 12:27 3m 12s orca-update
August 16, 2024 12:27 3m 12s
Merge branch 'main' into orca-update
publish to pypi #109: Commit b456cd9 pushed by gelzinyte
August 16, 2024 12:26 22s orca-update
August 16, 2024 12:26 22s
Merge pull request #330 from libAtoms/castep-ase323-update
Build docs #255: Commit 4db7936 pushed by bernstei
August 16, 2024 12:23 2m 58s main
August 16, 2024 12:23 2m 58s
Merge pull request #330 from libAtoms/castep-ase323-update
publish to pypi #108: Commit 4db7936 pushed by bernstei
August 16, 2024 12:23 28s main
August 16, 2024 12:23 28s
Update version
Python Package and tests #849: Pull request #334 opened by gelzinyte
August 16, 2024 11:00 2m 38s tidy-and-bump-version
August 16, 2024 11:00 2m 38s
Update version
Build docs #254: Pull request #334 opened by gelzinyte
August 16, 2024 11:00 3m 25s tidy-and-bump-version
August 16, 2024 11:00 3m 25s
update readme. Remove unused calculator utils funciton
publish to pypi #107: Commit c163530 pushed by gelzinyte
August 16, 2024 10:58 24s tidy-and-bump-version
August 16, 2024 10:58 24s
Castep ase323 update
Build docs #253: Pull request #330 synchronize by gelzinyte
August 16, 2024 10:46 3m 0s castep-ase323-update
August 16, 2024 10:46 3m 0s
Castep ase323 update
Python Package and tests #848: Pull request #330 synchronize by gelzinyte
August 16, 2024 10:46 2m 57s castep-ase323-update
August 16, 2024 10:46 2m 57s
remove ase 3.22 dependencies
publish to pypi #106: Commit 522b416 pushed by gelzinyte
August 16, 2024 10:46 20s castep-ase323-update
August 16, 2024 10:46 20s
Update ORCA to work with ASE v3.23
Build docs #252: Pull request #333 synchronize by gelzinyte
August 15, 2024 21:59 3m 23s orca-update
August 15, 2024 21:59 3m 23s
Update ORCA to work with ASE v3.23
Python Package and tests #847: Pull request #333 synchronize by gelzinyte
August 15, 2024 21:59 2m 54s orca-update
August 15, 2024 21:59 2m 54s
minor fixes
publish to pypi #105: Commit 25c215b pushed by gelzinyte
August 15, 2024 21:59 20s orca-update
August 15, 2024 21:59 20s
Update ORCA to work with ASE v3.23
Python Package and tests #846: Pull request #333 opened by gelzinyte
August 15, 2024 21:51 3m 0s orca-update
August 15, 2024 21:51 3m 0s