Bump pymatgen from 2022.0.17 to 2022.9.21

[dependabot]

Bumps pymatgen from 2022.0.17 to 2022.9.21.

Release notes

Sourced from pymatgen's releases.

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
• New: Materials Project input set for absorption calculations, PR #2320 by @​yang-ruoxi
• Enhancement: compressed LAMMPS and XYZ files in pymatgen.io.lammps, PR #2538 by @​ab5424
• Enhancement: remove vertical lines from VoltageProfilePlotter.get_plotly_figure(), PR #2552 by @​acrutt
• Enhancement: chemical potential plot background color changed, PR #2559 @​jmmshn
• Enhancement: ability to change voronoi_distance_cutoff in ChemEnv, PR #2568 by @​JaGeo

... (truncated)

Changelog

Sourced from pymatgen's changelog.

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.
• @​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 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 <https://github.com/materialsproject/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.

... (truncated)

Commits

• 6c23d74 Update docs
• f098e06 Update changelog.
• 60f0b67 Fix API key in pmgrc.yaml file not being respected for new MPRester.
• 85e4514 Merge pull request #2662 from janosh/gh-2657
• 2d3b25f add PatchedPhaseDiagramTest.test_raises_on_missing_terminal_entries()
• fc05c38 add attr dim to PatchedPhaseDiagram
• 641bcb9 fix PatchedPhaseDiagram ValueError: max() arg is an empty sequence on 0 subsp...
• a9a1d48 Merge pull request #2656 from janosh/gh-2655
• 34460ce replace set1.difference(set2) with set1 - set2
• 4b64fbf remove single use of 3rd party pkg urllib3
• Additional commits viewable in compare view

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[dependabot]

Superseded by #239.