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hackingmaterials / automatminer

An automatic engine for predicting materials properties.
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Bump pymatgen from 2020.01.28 to 2022.0.9 #396

Closed dependabot-preview[bot] closed 3 years ago

dependabot-preview[bot] commented 3 years ago

Bumps pymatgen from 2020.01.28 to 2022.0.9.

Release notes

Sourced from pymatgen's releases.

v2022.0.9

Features

Changes

Fixes

  • Fix to improve precision in FermiDos, NOTE: this can result in significant changes in some instances (@​nwinner, #2109)
  • Fix for handling of Exceptions (@​kmu, #2150)
  • Fix for PourbaixEntry (@​JosephMontoya-TRI, #2148)
  • Fix for loading of settings from file when environment variables also set (@​ardunn, #2164)
  • Fix equation for calculation of k-spacing in SCAN sets, NOTE: this now results in a lower k-point density (@​ab5424, #2163)
  • Fix for parsing of VASP vasprun.xml when ALGO=CHI (@​KazMorita, #2171)

Documentation

v2022.0.8

  • PR #2130 @​rkingsbury ensures that energy corrections applied to each anion have unique names (e.g., N vs. Cl vs. Br).
  • PR #2133 @​rkingsbury adds support for custom vdW radii to QCInput and QChemDictSet. These radii are used in the construction of PCM cavities and when calculating charges.
  • PR #2123 from @​gpetretto fixes bug in get_conventional_standard_structure method of the SpacegroupAnalyzer for triclinic crystals.
  • PR #2134 from @​ab5424 supports zopen in parsing lammps logs
  • PR #2132 from @​htz1992213 speeds up LammpsData.as_string for

v2022.0.7

... (truncated)

Changelog

Sourced from pymatgen's changelog.

v2022.0.9

v2022.0.8

  • PR #2130 @​rkingsbury ensures that energy corrections applied to each anion have unique names (e.g., N vs. Cl vs. Br).
  • PR #2133 @​rkingsbury adds support for custom vdW radii to QCInput and QChemDictSet. These radii are used in the construction of PCM cavities and when calculating charges.
  • PR #2123 from @​gpetretto fixes bug in get_conventional_standard_structure method of the SpacegroupAnalyzer for triclinic crystals.
  • PR #2134 from @​ab5424 supports zopen in parsing lammps logs
  • PR #2132 from @​htz1992213 speeds up LammpsData.as_string for non-hybrid data with large coeff sections and adds as_lammpsdata method to CombinedData
  • PR #2129 from @​richardtran415 improves analysis of surface symmetry of slabs.
  • PR #2117 from @​nwinner contains bug fixes for bader caller.

v2022.0.7

v2022.0.6

... (truncated)

Commits
  • b789d74 Run black code formatter
  • 6b6e27e Remove deprecation warnings, clarify docstrings
  • c8562d4 Update version and changelog
  • e002483 Merge pull request #2177 from rkingsbury/pourbaix_updates
  • 15a857c proper type checking bugfix per shyamd
  • 5fb8b2b python 3.8 hinting fix
  • b244025 docstring correction
  • d2550da lint with black, add type hinting to PourbaxiDiagram
  • 443df01 default to filter_solids=True; deprecate as_dict kwarg
  • 9d1737d fix bug introduced by e8028b0cfe783f8628c9090da07ff6e435244f6c
  • Additional commits viewable in compare view


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dependabot-preview[bot] commented 3 years ago

Superseded by #397.