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Bump pymatgen from 2020.01.28 to 2022.0.11 #400

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Bumps pymatgen from 2020.01.28 to 2022.0.11.

Release notes

Sourced from pymatgen's releases.

v2022.0.11

v2022.0.10

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

... (truncated)

Changelog

Sourced from pymatgen's changelog.

v2022.0.11

v2022.0.10

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.

... (truncated)

Commits

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@dependabot-preview dependabot-preview bot added the dependencies Pull requests that update a dependency file label Jul 26, 2021
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