Bump pymatgen from 2022.0.17 to 2022.3.7

[dependabot]

Bumps pymatgen from 2022.0.17 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

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

... (truncated)

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.

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

... (truncated)

Commits

• adafd22 Set version number to correct version
• 94db5bd Update changelog for v2022.3.7
• 71a950d Set version to v2022.3.7
• 3376f27 Merge pull request #2450 from munrojm/master
• 7b27d26 [pre-commit.ci] auto fixes from pre-commit.com hooks
• 2ad326e Add cached class to other compat. schemes
• 4b66ebc Update reqs
• 7d79eca Merge pull request #2449 from janosh/actions-checkout-v3
• b7542b6 bump GH CI actions/checkout to v3
• 3d40b31 Add additional logic to guard against .pmgrc.yml parsing issue
• Additional commits viewable in compare view

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[dependabot]

Superseded by #203.