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Update pymatgen requirement from !=2019.9.7,<2023.1.21,>=2019.7.2 to >=2019.7.2,!=2019.9.7,<2023.1.31 #424

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

Updates the requirements on pymatgen to permit the latest version.

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.

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

v2022.11.7

  • PR #2724 from @​janosh: raise ValueError in SpacegroupAnalyzer.get_symmetrized_structure() if spglib returns no symmetries
  • PR #2720 by @​utf: Fix tensor mapping
  • PR #2562 from @​sudarshanv01: In case the Fock-matrix and eigenvalues are requested by the user (though the flags scf_final_print or scf_print), outputs.py now allows parsing both these quantities.

v2022.11.1

  • Order of kwargs fmt and filename in Structure.to() swapped for ease of use (note: this can break codes that do not use these options as kwargs).
  • @​yuzie007 Parse "Atomic configuration" in POTCAR (52 and 54). Useful for estimating a reasonable NBANDS value.
  • EnumerateStructureTransformation now supports m3gnet_relax or m3gnet_static options.

v2022.10.22

... (truncated)

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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Updates the requirements on [pymatgen](https://github.com/materialsproject/pymatgen) to permit the latest version.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/CHANGES.rst)
- [Commits](materialsproject/pymatgen@v2019.7.2...v2023.1.30)

---
updated-dependencies:
- dependency-name: pymatgen
  dependency-type: direct:production
...

Signed-off-by: dependabot[bot] <support@github.com>
@dependabot dependabot bot added the dependencies Pull requests that update a dependency file label Feb 6, 2023
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codecov bot commented Feb 6, 2023

Codecov Report

Base: 93.05% // Head: 93.13% // Increases project coverage by +0.08% 🎉

Coverage data is based on head (6298800) compared to base (057a1a5).
Patch coverage: 98.52% of modified lines in pull request are covered.

Additional details and impacted files
@@                    Coverage Diff                    @@
##           ci/dependabot-updates     #424      +/-   ##
=========================================================
+ Coverage                  93.05%   93.13%   +0.08%     
=========================================================
  Files                         32       33       +1     
  Lines                       1354     1370      +16     
=========================================================
+ Hits                        1260     1276      +16     
  Misses                        94       94              
Flag Coverage Δ
aiida 89.56% <98.52%> (+0.12%) ⬆️
mongo 79.85% <94.11%> (+0.09%) ⬆️

Flags with carried forward coverage won't be shown. Click here to find out more.

Impacted Files Coverage Δ
aiida_optimade/cli/options.py 100.00% <ø> (ø)
aiida_optimade/common/warnings.py 100.00% <ø> (ø)
aiida_optimade/mappers/__init__.py 100.00% <ø> (ø)
aiida_optimade/mappers/entries.py 95.83% <ø> (ø)
aiida_optimade/models/__init__.py 100.00% <ø> (ø)
aiida_optimade/transformers/aiida.py 91.01% <ø> (ø)
aiida_optimade/translators/cifs.py 80.82% <ø> (ø)
aiida_optimade/utils.py 100.00% <ø> (ø)
aiida_optimade/cli/cmd_run.py 70.58% <75.00%> (+0.89%) ⬆️
aiida_optimade/__init__.py 100.00% <100.00%> (ø)
... and 20 more

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…t-updates/pymatgen-gte-2019.7.2-and-neq-2019.9.7-and-lt-2023.1.31
@CasperWA CasperWA merged commit 2244836 into ci/dependabot-updates Feb 15, 2023
@CasperWA CasperWA deleted the dependabot/pip/ci/dependabot-updates/pymatgen-gte-2019.7.2-and-neq-2019.9.7-and-lt-2023.1.31 branch February 15, 2023 09:57
CasperWA added a commit that referenced this pull request Feb 15, 2023
Update dependencies:

* Update pylint requirement from ~=2.15 to ~=2.16 (#425)
* Update pymatgen requirement (#424)
* Update aiida-core requirement from ~=2.2.1 to ~=2.2.2 (#427)

Signed-off-by: dependabot[bot] <support@github.com>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Co-authored-by: The AiiDA Team <developers@aiida.net>
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