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Bump pymatgen from 2022.11.7 to 2023.1.20 #91

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merged 1 commit into from
Jan 26, 2023

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@dependabot dependabot bot commented on behalf of github Jan 23, 2023

Bumps pymatgen from 2022.11.7 to 2023.1.20.

Release notes

Sourced from pymatgen's releases.

v2023.1.20

  • Passthrough kwargs support for Structure.from_file and Structure.from_str
  • Allow the frac_tolerance to be specified for rounding coordinates in CifParser.
  • PR #2803 from @​amkrajewski add_weightbasedfunctions

v2023.1.9

What's Changed

New Contributors

Full Changelog: materialsproject/pymatgen@v2022.11.7...v2023.1.9

Changelog

Sourced from pymatgen's changelog.

v2023.1.20

  • Passthrough kwargs support for Structure.from_file and Structure.from_str
  • Allow the frac_tolerance to be specified for rounding coordinates in CifParser.
  • PR #2803 from @​amkrajewski add_weightbasedfunctions When working with metallic alloys, weight-fraction-based notations such as Ti64 / Ti-6V-4Al or NiTiNOL60 / Ni-40Ti are commonly employed in both industrial specifications and scientific literature. Regardless of the numerous downsides of this situation, including errors in scientific experiments or NLP-parsing when they are mistaken for atomic fractions or chemical formulas, being able to create a Composition object from them (under correct interpretation) would be a useful pymatgen feature.
    • Composition class method to initialize it from a dictionary of weight fractions
    • Composition property giving a dictionary of weight fractions
    • concise tests for the two above were added QChem: translate DMSO name in smd_solvent

v2023.1.9

Commits
  • e513400 Update docs
  • 8e41277 Update docs.
  • c9e86e5 Update changelog.
  • d657e6d Allow kwargs passthrugh.
  • 1d7eb7d Merge branch 'master' of github.com:materialsproject/pymatgen
  • 8fa4dcd Add frac_tolerance to bypass the rounding of fracitonal coordinates.
  • d9b8697 Normalized DOS (#2808)
  • 582cb83 Unignore flake8 B028 and fix occurrences (#2807)
  • e1c075c raise ValueError instead of Exception in qchem lower_and_check_unique()
  • 2185207 use self-documenting doc strings f'{x=}'
  • Additional commits viewable in compare view

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Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2022.11.7 to 2023.1.20.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/CHANGES.rst)
- [Commits](materialsproject/pymatgen@v2022.11.7...v2023.1.20)

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

Signed-off-by: dependabot[bot] <[email protected]>
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codecov bot commented Jan 23, 2023

Codecov Report

Base: 91.24% // Head: 91.24% // No change to project coverage 👍

Coverage data is based on head (ee6db7e) compared to base (6dc9001).
Patch has no changes to coverable lines.

Additional details and impacted files
@@           Coverage Diff           @@
##             main      #91   +/-   ##
=======================================
  Coverage   91.24%   91.24%           
=======================================
  Files          11       11           
  Lines        1736     1736           
  Branches      298      298           
=======================================
  Hits         1584     1584           
  Misses         85       85           
  Partials       67       67           

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@jmmshn jmmshn merged commit 6e591b4 into main Jan 26, 2023
@dependabot dependabot bot deleted the dependabot/pip/pymatgen-2023.1.20 branch January 26, 2023 17:14
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