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Bump pymatgen from 2023.1.20 to 2023.1.30 #97

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merged 1 commit into from
Feb 7, 2023

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@dependabot dependabot bot commented on behalf of github Feb 6, 2023

Bumps pymatgen from 2023.1.20 to 2023.1.30.

Changelog

Sourced from pymatgen's changelog.

v2023.1.30

  • PR #2806 from @​samblau qchem
    • Major changes to Q-Chem IO (inputs.py and outputs.py) to accommodate differences and new features in version 6+
    • Additional parsing capabilities for HOMO/LUMO, dipoles, NBO info (hyperbonds and 3C bonds) in outputs.py
    • Utility for processing a parsed binary Hessian scratch file
    • Overdue updates to default values in sets.py and new defaults associated with differences and new features in Q-Chem 6+
  • PR #2814 from @​jmmshn patch_dos

    Added Convenience to obtain the normalized CompleteDos object

    Added tests to make sure calling it multiple time still only gives one result.
Commits
  • 0a66334 Update docs
  • 47edbf8 Updated changelog.
  • 809685b Minor fix to get_element_profile (#2818)
  • 04b4d1f Raise ValueError when trying to create PhaseDiagram without entries (#2819)
  • ef98f0b Merge pull request #2806 from samblau/qchem
  • 83254b4 Merge branch 'master' into qchem
  • ad2416d Avoid NBO parsing issue when missing sections
  • 8f5a6f5 Added 4-color electronic band plot in BSDOSPlotter (#2799)
  • cd37811 Fix for ComputedEntry.__eq__ to allow more robust checking with new MP entr...
  • 8c72550 Merge branch 'master' into qchem
  • Additional commits viewable in compare view

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Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2023.1.20 to 2023.1.30.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/CHANGES.rst)
- [Commits](materialsproject/pymatgen@v2023.1.20...v2023.1.30)

---
updated-dependencies:
- dependency-name: pymatgen
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <[email protected]>
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codecov bot commented Feb 6, 2023

Codecov Report

Base: 91.26% // Head: 91.26% // No change to project coverage 👍

Coverage data is based on head (63ae705) compared to base (a34fa19).
Patch has no changes to coverable lines.

Additional details and impacted files
@@           Coverage Diff           @@
##             main      #97   +/-   ##
=======================================
  Coverage   91.26%   91.26%           
=======================================
  Files          11       11           
  Lines        1752     1752           
  Branches      305      305           
=======================================
  Hits         1599     1599           
  Misses         87       87           
  Partials       66       66           

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@jmmshn jmmshn merged commit 72019a9 into main Feb 7, 2023
@jmmshn jmmshn deleted the dependabot/pip/pymatgen-2023.1.30 branch February 7, 2023 06:27
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