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Bump pymatgen from 2022.0.5 to 2022.0.8 in /emmet-core #191

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merged 1 commit into from May 10, 2021

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@dependabot dependabot bot commented on behalf of github May 10, 2021

Bumps pymatgen from 2022.0.5 to 2022.0.8.

Release notes

Sourced from pymatgen's releases.

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

v2022.0.6

Changelog

Sourced from pymatgen's changelog.

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

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@dependabot dependabot bot added dependencies Pull requests that update a dependency file python Pull requests that update Python code labels May 10, 2021
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Codecov Report

Merging #191 (0a5137a) into main (f81e6e2) will decrease coverage by 0.11%.
The diff coverage is 60.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main     #191      +/-   ##
==========================================
- Coverage   95.72%   95.61%   -0.12%     
==========================================
  Files          23       23              
  Lines        1592     1597       +5     
==========================================
+ Hits         1524     1527       +3     
- Misses         68       70       +2     
Impacted Files Coverage Δ
emmet-core/emmet/core/__init__.py 75.00% <60.00%> (-25.00%) ⬇️

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@shyamd shyamd merged commit b9e815a into main May 10, 2021
@dependabot dependabot bot deleted the dependabot/pip/emmet-core/pymatgen-2022.0.8 branch May 10, 2021 17:20
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