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Bump pymatgen from 2023.5.31 to 2023.6.23 #1092

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merged 2 commits into from
Jun 26, 2023
Merged

Bump pymatgen from 2023.5.31 to 2023.6.23 #1092

merged 2 commits into from
Jun 26, 2023

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@dependabot dependabot bot commented on behalf of github Jun 26, 2023

Bumps pymatgen from 2023.5.31 to 2023.6.23.

Release notes

Sourced from pymatgen's releases.

v2023.06.23

We're pleased to ship the latest and greatest Pymatgen v2023.06.23 today! 🎉 👨‍💻 🌮

Besides squashing many bugs, we give you a brand new Molecule.relax() [code] courtesy of @​arosen93 in materialsproject/pymatgen#3044 to match the existing but now matGL-M3GNet-powered Structure.relax() [code].

What's more, we have some shiny new (Structure|Molecule).calculate() [code] methods for single-point ASE calculations if you just want a quick energy estimate for example:

from pymatgen.core import Lattice, Structure
structure = Structure(
lattice=Lattice.cubic(2.8),
species=("Fe", "Fe"),
coords=((0, 0, 0), (0.5, 0.5, 0.5)),
)
print(f"M3GNet energy={structure.calculate().calc.results['energy'][0]:.4} eV")
>>> M3GNet energy=-16.84 eV

What's Changed

... (truncated)

Changelog

Sourced from pymatgen's changelog.

v2023.6.23

  • PR #3062 from @​arosen93 asefix Closes #3061. @​JaGeo
  • PR #3030 from @​lbluque master Remove superfluous structure argument docstring from SQSTransformation init
  • PR #3031 from @​kavanase master This is a quick fix to allow direct initialisation of the DictSet class, which was possible before but broke in materialsproject/pymatgen#2972 due to the Yb_2 check querying self.CONFIG, which is only defined if DictSet was being initialised from a subclass and not directly.
  • PR #3015 from @​lbluque neighbors Optimized cython code in find_points_in_spheres, getting ~5x faster runtime.
Commits
  • cd430a7 v2023.06.23
  • b5a44ca update docs
  • 02dad56 finish pymatgen.core pytest.raise() err msg testing
  • a9c3ca3 test error messages in pytest.raises()
  • 134284f move zmatrix (#3095)
  • f4cd65b Set hashlib.md5(usedforsecurity=False) when computing POTCAR hashes (#3094)
  • 893cad7 test error messages in pytest.raises()
  • 9b2d9d0 fix all ruff D200 (doc str fits on one line)
  • 640df76 fix all ruff B019 D100 violations
  • 8a3ddc3 ruff fix all B018 (useless-expression)
  • Additional commits viewable in compare view

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@dependabot
Bump pymatgen from 2023.5.31 to 2023.6.23
25f7517 
Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2023.5.31 to 2023.6.23.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/CHANGES.rst)
- [Commits](materialsproject/pymatgen@v2023.05.31...v2023.06.23)

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

Signed-off-by: dependabot[bot] <support@github.com>
@dependabot dependabot bot added the dependencies Pull requests that update a dependency file label Jun 26, 2023
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coveralls commented Jun 26, 2023 •
edited

Pull Request Test Coverage Report for Build 5376304526

  • 0 of 0 changed or added relevant lines in 0 files are covered.
  • No unchanged relevant lines lost coverage.
  • Overall coverage remained the same at 67.599%
Totals Coverage Status
Change from base Build 5376086034: 0.0%
Covered Lines: 11164
Relevant Lines: 16515
💛 - Coveralls

@jan-janssen jan-janssen merged commit bde456d into main Jun 26, 2023
24 checks passed
@delete-merged-branch delete-merged-branch bot deleted the dependabot/pip/pymatgen-2023.6.23 branch June 26, 2023 13:29
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