Bump pymatgen from 2022.0.17 to 2022.9.8

[dependabot]

Bumps pymatgen from 2022.0.17 to 2022.9.8.

Release notes

Sourced from pymatgen's releases.

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
• Enhancement: Ion.oxi_state_guesses will use correct charge by default, PR #2566 by @​rkingsbury
• Enhancement: Remove not converged warning for VASP AIMD runs, PR #2571 by @​mjwen
• Fix: generation of continuous line-mode band structures, PR #2533 by @​munrojm
• Fix: duplicate site properties for magnetic moments hwen using AseAtomsAdaptor, PR #2545 by @​arosen93

... (truncated)

Changelog

Sourced from pymatgen's changelog.

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.

For more information about other pymatgen "add-on" packages, please see this page in our documentation <https://pymatgen.org/addons.html>_.

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

... (truncated)

Commits

• f6cff79 Update docs
• 5aadc7f Updated change log.
• 77f0845 Merge branch 'master' of github.com:materialsproject/pymatgen
• 5f654a9 Update monty.
• 00df8be Merge pull request #2642 from janosh/AirssProvider-as_dict
• 5faa3f9 add test for as_dict() verbose=True
• 8fd8352 add verbose flag to AirssProvider.as_dict()
• bc239c3 make ResProvider child of MSONable
• 7500268 Merge branch 'master' of github.com:materialsproject/pymatgen
• cd7e34f New version of monty that supports Dataclasses. #2642
• Additional commits viewable in compare view

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[dependabot]

Superseded by #236.