Bump pymatgen from 2022.0.17 to 2022.7.25

[dependabot]

Bumps pymatgen from 2022.0.17 to 2022.7.25.

Release notes

Sourced from pymatgen's releases.

v2022.7.25

No release notes provided.

v2022.7.24.1

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

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 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
• Fix: bug in Grüneisen parameter calculation, PR #2543 by by @​ab5424
• Fix: allow a comment on final line of KPOINTS file, PR #2549 by @​xivh
• Fix: for Composition.replace with complex mappings, PR #2555 by @​jacksund
• Fix: Implement equality method and fix iter for InputSet, PR #2575 by @​rkingsbury
• Fix: use negative charge convention for electron in "update_charge_from_potcar", PR #2577 by @​jmmshn
• Fix: ensure charge is applied to initial and final structures parsed from vasprun.xml, PR #2579 by @​jmmshn
• Chore: Set permissions for GitHub actions, PR #2547 by @​naveensrinivasan
• Chore: Included GitHub actions in the Dependabot config, PR #2548 by by @​naveensrinivasan
• Documentation: fix typos in pymatgen.symmetry.analyzer docstrings, PR #2561 by @​dgaines2
• Documentation: clarification about usage of InputFile, PR #2570 by by @​orionarcher
• Documentation: Improve messages and warnings, PR #2572 and PR #2573 by @​cajfisher
• Documentation: fix typo, PR #2580 by @​janosh

... (truncated)

Changelog

Sourced from pymatgen's changelog.

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

v2022.7.8

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

• 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)

Commits

• baf62b7 Update docs
• d06e9c2 Update changelog. Make warnings more obvious.
• 276f895 Add get_entry* for new MPRester.
• 81f5020 Refactoring to ensure that the new MPRester supports autocompletion of
• 4f2424b Update docs
• 8a1145c Fix missing doc.
• 7dfa138 Improved handling of old and new MPRester.
• 604a99d Make new and old MPRester usage transparent.
• 3b32e32 Update req.
• 7faf1b7 Minimal working version with fields support.
• Additional commits viewable in compare view

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Superseded by #226.