Bump pymatgen from 2022.0.17 to 2022.2.10

[dependabot]

Bumps pymatgen from 2022.0.17 to 2022.2.10.

Release notes

Sourced from pymatgen's releases.

v2022.2.10

• Require Cython during setup. (@​jonringer)

v2022.2.7

No release notes provided.

v2022.2.1

• Chargemol caller for partial atomic charge analysis (@​arosen93)
• ASEAtomAdaptor: (1) Updates to magmom support, (2) Oxidation states support, (3) Charges are now passed (@​arosen93)
• Cleanup of deprecated methods. (@​janosh)
• Bigfix for gzipped DOSCAR (@​JaGeo)
• Updates for QChem Support (@​samblau)
• QuantumEspresso k-grid fix input fix. (@​vorwerkc)
• Entry.__repr__() now ouputs name where available. (@​janosh)
• Fixes to Vasprun.final_energy to report e_0_energy (the desired energy quantity) for VASP 6+. (@​arosen93)
• Outcar().final_energy now prints out e_0_energy (also called "energy(sigma->0)" in the OUTCAR) rather than energy_fr_energy (also called "free energy TOTEN" in the OUTCAR). This is to be consistent with Vasprun().final_energy and because it is generally the desired quantity. Outcar now has two new attributes: .final_energy_wo_entrp and final_fr_energy, which correspond to e_wo_entrp and e_fr_energy, respectively. (@​arosen93)
• Improved parsing of coupled cluster calculations in QChem (@​espottesmith).

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.

v2022.2.10

• Require Cython during setup. (@​jonringer)

v2022.2.7

• Critical bug fix for pmgrc.yaml being overwritten in MPRester in a non-standard way.
• Change in config file for Lobster basis. Removed the 2p orbitals for Be as they led to problems in our computations and probably should be optional during the projection. (@​JaGeo)
• Return None for ISPIN=1 for Vasprun('vasprun.xml').complete_dos.spin_polarization.

v2022.2.1

• Chargemol caller for partial atomic charge analysis (@​arosen93)
• ASEAtomAdaptor: (1) Updates to magmom support, (2) Oxidation states support, (3) Charges are now passed (@​arosen93)
• Cleanup of deprecated methods. (@​janosh)
• Bigfix for gzipped DOSCAR (@​JaGeo)
• Updates for QChem Support (@​samblau)
• QuantumEspresso k-grid fix input fix. (@​vorwerkc)
• Entry.__repr__() now ouputs name where available. (@​janosh)
• Fixes to Vasprun.final_energy to report e_0_energy (the desired energy quantity) for VASP 6+. (@​arosen93)
• Outcar().final_energy now prints out e_0_energy (also called "energy(sigma->0)" in the OUTCAR) rather than energy_fr_energy (also called "free energy TOTEN" in the OUTCAR). This is to be consistent with Vasprun().final_energy and because it is generally the desired quantity. Outcar now has two new attributes: .final_energy_wo_entrp and final_fr_energy, which correspond to e_wo_entrp and e_fr_energy, respectively. (@​arosen93)
• Improved parsing of coupled cluster calculations in QChem (@​espottesmith).

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

... (truncated)

Commits

• c37ba66 Update docs
• 9fbf173 Update changelog.
• d3e2330 Merge branch 'master' of github.com:materialsproject/pymatgen
• a3037a3 UPdate CHanglog.
• 033d91c Merge pull request #2427 from jonringer/patch-1
• 542067e Move cython to setup_requires
• a160fca Merge pull request #2424 from materialsproject/pre-commit-ci-update-config
• 55dd462 Merge pull request #2423 from janosh/pmg-config-backup-flag
• 045954c fix pylint err line too long, remove excess blank lines
• cb8b05f [pre-commit.ci] auto fixes from pre-commit.com hooks
• Additional commits viewable in compare view

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[dependabot]

Superseded by #200.