Bump pymatgen from 2020.4.29 to 2022.10.22 in /emmet-core

[dependabot]

Bumps pymatgen from 2020.4.29 to 2022.10.22.

Release notes

Sourced from pymatgen's releases.

v2022.10.22

• Allow env settings to override .pmgrc.yaml (@​janosh)
• Add EntryLike type (@​janosh)
• Update spglib to 2.0+.

v2022.9.21

• @​chunweizhu fix the bugs when runing TEMCalculator
• @​munrojm Support for new MPRester.

v2022.9.8

• @​janosh Add AirssProvider.as_dict
• @​gpetretto Outcar parsing optimization.
• @​ScottNotFound Adds res file io to handle results from airss searches
• @​janosh Fixes the AttributeError currently raised when passing disordered structures to methods like get_cn() and get_bonded_structure() of CrystalNN and other NearNeighbors subclasses.

v2022.8.23

• Structure Graphs from Lobster Data (@​JaGeo)

v2022.7.25

No release notes provided.

v2022.7.24.1

• Initial implementation of an MPRester2 with new API support. Basic functionality for now.

Note that a further announcement will be made about the future of MPRester. Until then, users of MPRester are advised to consult the Materials Project documentation: https://docs.materialsproject.org/downloading-data/differences-between-new-and-legacy-api

v2022.7.24

• Initial implementation of an MPRester2 with new API support. Basic functionality for now.

Note that a further announcement will be made about the future of MPRester. Until then, users of MPRester are advised to consult the Materials Project documentation: https://docs.materialsproject.org/downloading-data/differences-between-new-and-legacy-api

v2022.7.19

This will be the final release with the pymatgen.analysis.defects module included in the standard pymatgen package. This release will include the older defects code by default, but can also be replaced with the newer defects code through installation of pymatgen-analysis-defects.

Subsequent versions of pymatgen will require the additional installation of pymatgen-analysis-defects for all defect-related functionality via pip install pymatgen-analysis-defects.

Relevant imports will still be from the pymatgen.analysis.defects namespace but the code will now be maintained and developed in this separate repository.

There will be significant changes to the defects code to support new functionality. Existing PyCDT users should use this version of pymatgen or older. Any questions about this change should be directed to Jimmy-Xuan Shen, @​jmmshn.

For more information about other pymatgen "add-on" packages, please see this page in our documentation.

• Preparation for the removal of the defects module, PR #2582 by @​jmmshn

v2022.7.8

Welcome to new contributors @​naveensrinivasan, @​xivh, @​dgaines2, @​yang-ruoxi, @​cajfisher and @​mjwen!

What's Changed

• New: Partial periodic boundary conditions, PR #2429 by @​gpetretto
• New: Element.from_name(), PR #2567 by @​rkingsbury

... (truncated)

Changelog

Sourced from pymatgen's changelog.

v2022.10.22

• Allow env settings to override .pmgrc.yaml (@​janosh)
• Add EntryLike type (@​janosh)
• Update spglib to 2.0+.
• @​cnncnnzh Method to plot the atom-resolved phonon band structures.
• @​jmmshn More Flexible reproduction of VASP's optical code
• @​Ameyanagi Fix the sorting of the FEFF IO module to create ATOMS input.
• @​JaGeo Extend the ThermalDisplacementMatrices class to read cif files in P1 format.
• @​rkingsbury Changes to FEFF I/O to support the use of non-periodic input structures.
• @​jmmshn Merge Waverder and Wavederf
• @​jmmshn Set the structure_charge while parsing Potcar

v2022.9.21

• @​chunweizhu fix the bugs when running TEMCalculator
• @​munrojm Support for new MPRester.

v2022.9.8

• @​janosh Add AirssProvider.as_dict
• @​gpetretto Outcar parsing optimization.
• @​ScottNotFound Adds res file io to handle results from airss searches
• @​janosh Fixes the AttributeError currently raised when passing disordered structures to methods like get_cn() and get_bonded_structure() of CrystalNN and other NearNeighbors subclasses.
• @​naik-aakash Added new option standard_with_comp_range for generating lobsterin files using vasp

v2022.8.23

• Structure Graphs from Lobster Data (@​JaGeo)
• Added 'get_orbit_and_generators'-method to SpaceGroup class (@​nheinsdorf)
• Class to handle Thermal displacements matrices (@​JaGeo)
• Change default number of significant digits to write VASP POSCAR (@​henriquemiranda)
• Misc bug fixes.

v2022.7.25

• Implemented sufficient methods for new MPRester to cover about 70-80% of common use cases.

v2022.7.24.1

• Implementation changed to allow seamless use of MPRester regardless of whether new or old API key is used.

v2022.7.24

• Initial implementation of MPRester2 with new API support. Basic functionality for now.

v2022.7.19

This will be the final release with the pymatgen.analysis.defects

... (truncated)

Commits

• 56b8c96 Update docs
• 441c4d0 Update changelog.
• c368dcc Merge pull request #2702 from materialsproject/test-load-settings
• 345534a isolate test_load_settings() from outer env vars
• f458a15 add pymatgen/core/tests/test_settings.py
• aaf50b0 unittest2pytest --write --nobackups pymatgen/symmetry
• 3b160fc Fix _MPResterLegacy tests in pymatgen/ext/tests/test_matproj.py failing due t...
• aad30d4 Merge pull request #2698 from materialsproject/env-vars-override-pmgrc
• 564671f _load_pmg_settings look for .pmgrc.yaml in ~/.config first, then in ~
• 3e54dc9 _load_pmg_settings() make SETTINGS_FILE read op atomic
• Additional commits viewable in compare view

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[dependabot]

Superseded by #137.