Bump pymatgen from 2022.0.17 to 2022.2.1

[dependabot]

Bumps pymatgen from 2022.0.17 to 2022.2.1.

Release notes

Sourced from pymatgen's releases.

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.

v2022.2.1

• 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
• 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

• aec3ebc Update docs
• 522784f Udpate change log
• b719c91 Merge branch 'master' of github.com:materialsproject/pymatgen
• 845e25a Update docs
• 23e0df0 Update black.
• 91d0deb Updated changelog.
• 67beee2 Merge pull request #2407 from espottesmith/qchem_cc
• 0632be9 black again
• 8d1c535 black
• b94aac6 Add structure change data to parsing of PES Scan calculations
• Additional commits viewable in compare view

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[dependabot]

Superseded by #197.