Bump pymatgen from 2022.0.17 to 2022.1.24

[dependabot]

Bumps pymatgen from 2022.0.17 to 2022.1.24.

Release notes

Sourced from pymatgen's releases.

v2022.1.24

• Misc bug fixes, e.g., handling of yaml files and type check for MAGMOM flag.

v2022.1.20

• Unicode fixes (@​janosh)
• YAML deprecation fixes. (@​janosh)
• ASE adaptor support for charge, spin multiiciplity and site properties of molecules. (@​arosen93).
• New keyword option (keep_site_properties) in various structure.symmetry.analyzer functions to keep the site properties on the sites after a transformation. (@​arosen93)
• Bug fixes for Lobster module (@​JaGeo).
• SCAN / GGA(+U) mixing scheme (@​rkingsbury). Mixing scheme code lives in the new file mixing_scheme.py and is implemented as a Compatibility class.
• Fix for parsing of QuantumExpresso files due to new format (@​vorwerkc)

v2022.01.09

• Formal support for Python 3.10.
• Misc refactoring and bug fixes. No new functionality.

v2022.01.08

No release notes provided.

Changelog

Sourced from pymatgen's changelog.

v2022.1.24

• Misc bug fixes, e.g., handling of yaml files and type check for MAGMOM flag.

v2022.1.20

• Unicode fixes (@​janosh)
• YAML deprecation fixes. (@​janosh)
• ASE adaptor support for charge, spin multiiciplity and site properties of molecules. (@​arosen93).
• New keyword option (keep_site_properties) in various structure.symmetry.analyzer functions to keep the site properties on the sites after a transformation. (@​arosen93)
• Bug fixes for Lobster module (@​JaGeo).
• SCAN / GGA(+U) mixing scheme (@​rkingsbury). Mixing scheme code lives in the new file mixing_scheme.py and is implemented as a Compatibility class.
• Fix for parsing of QuantumExpresso files due to new format (@​vorwerkc)

v2022.1.9

• Formal support for Python 3.10.
• Misc refactoring and bug fixes. No new functionality.

v2022.1.8

• First proper new release of 2022 formalizes the switch back to date-based versioning introduced as a temporary measure last year.
• Numpy version pinned to 1.22.0. This is necessary to avoid binary incompatibility.
• With the numpy version, py37 support is dropped.
• ASE io improvements (e.g., magnetic moments and selective dynamics transfer). @​arosen93
• New automatic k-point generation scheme, automatic_density_by_lengths, which allows the user to specify a density of k-points in each dimension (rather than just for the entire volume). @​arosen93
• Build improvements to dynamically generate C code by running Cython on pyx files rather than having hard-generated .c files.

Commits

• 41e171b Update docs
• d3b37eb Minor update.
• 8808f71 Update changelog.
• 5b8f704 fix deprecated default flow style in YAML.
• 4813709 Fix memory error
• 7ac21b7 Comment out bad test.
• c07cd2b Fix wannier.
• 362e26f Fix numpy int deprecations. Fixes #2366.
• ae3f1b7 Merge branch 'master' of github.com:materialsproject/pymatgen
• 729a26f Fix release workflow.
• Additional commits viewable in compare view

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[dependabot]

Superseded by #192.