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Bump pymatgen from 2022.2.10 to 2022.3.7
Bumps pymatgen from 2022.2.10 to 2022.3.7.
Release notes
Sourced from pymatgen's releases.
v2022.3.7
- Add VASP WSWQ file parsing, PR #2439 from
@jmmshn
- Improve chemical potential diagram plotting, PR #2447 from
@mattmcdermott
- Update to Lobster calculation settings, PR #2434 from
@JaGeo
master- Allow non-integer G-vector cut-off values when parsing WAVECAR, PR #2410 from
@arosen93
- Fix for Structure.from_file when file is in YAML format from
@janosh
fix-structure-from-yml- Update of linter configuration, PR #2440 from
@janosh
- Update to ChemEnv citation, PR #2448 from
@JaGeo
- Type annotation fix, PR #2432 from
@janosh
- Documentation fix for Structure.apply_operation, PR #2433 from
@janosh
- Add caching to compatibility classes as speed optimization, PR #2450 from
@munrojm
This release was previously intended for v2022.2.25.
Important note: an update to a library that pymatgen depends upon has led to the ~/.pmgrc.yml configuration file being corrupted for many users. If you are affected, you may need to re-generate this file. This issue should now be fixed and not re-occur.
v2022.2.25
[Update: This release did not make it to PyPI due to an error in the release process, see the new v2022.3.7 release instead.]
- Add VASP WSWQ file parsing, PR #2439 from
@jmmshn
- Improve chemical potential diagram plotting, PR #2447 from
@mattmcdermott
- Update to Lobster calculation settings, PR #2434 from
@JaGeo
master- Allow non-integer G-vector cut-off values when parsing WAVECAR, PR #2410 from
@arosen93
- Fix for Structure.from_file when file is in YAML format from
@janosh
- Update of linter configuration, PR #2440 from
@janosh
- Update to ChemEnv citation, PR #2448 from
@JaGeo
- Type annotation fix, PR #2432 from
@janosh
- Documentation fix for Structure.apply_operation, PR #2433 from
@janosh
Changelog
Sourced from pymatgen's changelog.
v2022.3.7
- Add VASP WSWQ file parsing, PR #2439 from
@jmmshn
- Improve chemical potential diagram plotting, PR #2447 from
@mattmcdermott
- Update to Lobster calculation settings, PR #2434 from
@JaGeo
master- Allow non-integer G-vector cut-off values when parsing WAVECAR, PR #2410 from
@arosen93
- Fix for Structure.from_file when file is in YAML format from
@janosh
fix-structure-from-yml- Update of linter configuration, PR #2440 from
@janosh
- Update to ChemEnv citation, PR #2448 from
@JaGeo
- Type annotation fix, PR #2432 from
@janosh
- Documentation fix for Structure.apply_operation, PR #2433 from
@janosh
- Add caching to compatibility classes as speed optimization, PR #2450 from
@munrojm
This release was previously intended for v2022.2.25.
Important note: an update to a library that pymatgen depends upon has led to the ~/.pmgrc.yml configuration file being corrupted for many users. If you are affected, you may need to re-generate this file. This issue should now be fixed and not re-occur.
Commits
adafd22
Set version number to correct version94db5bd
Update changelog for v2022.3.771a950d
Set version to v2022.3.73376f27
Merge pull request #2450 from munrojm/master7b27d26
[pre-commit.ci] auto fixes from pre-commit.com hooks2ad326e
Add cached class to other compat. schemes4b66ebc
Update reqs7d79eca
Merge pull request #2449 from janosh/actions-checkout-v3b7542b6
bump GH CI actions/checkout to v33d40b31
Add additional logic to guard against .pmgrc.yml parsing issue- Additional commits viewable in compare view
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