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Bump pymatgen from 2023.1.30 to 2023.7.20 #29

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@dependabot dependabot bot commented on behalf of github Aug 1, 2023

Bumps pymatgen from 2023.1.30 to 2023.7.20.

Release notes

Sourced from pymatgen's releases.

v2023.7.20

What's Changed

Full Changelog: materialsproject/pymatgen@v2023.7.17...v2023.7.20

v2023.7.17

No release notes provided.

v2023.7.14

No release notes provided.

v2023.7.11

  • Use joblib to speed up expensive enumeration energy computations.
  • Minor cleanups.

v2023.6.28

  • Use lru_cache to speed up get_el_sp by 400x (@​v1kko).
  • Related to lru_cache of get_el_sp, Species.properties is now deprecated in favor of setting Species(spin=5). The rationale is that spin is the only supported property for Species anyway. Species and DummySpecies is now mostly immutable, i.e., setting specie.spin = 5 have no effect. This is as intended since the first version of pymatgen.

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.

Change log

Full Changelog: materialsproject/pymatgen@v2023.7.17...v2023.7.20

v2023.7.17

  • Cython 3.0 support.
  • PR #3157 from @​mattmcdermott magnetic-analyzer-fix. Fixes bug briefly mentioned in #3070, where recent spin property changes resulted in the MagneticStructureEnumerator failing. This is apparently due to creating structures where only some Species.spin properties are defined, causing CollinearMagneticStructureEnumerator` to fail.
  • PR #3070 from @​mattmcdermott magnetic-enumerator-fix. To summarize: changes to default magnetic moments introduced in #2727 now mean that structures with only partially defined magnetic moments (e.g., on half the sites) cannot be successfully analyzed by SpaceGroupAnalyzer. This was encountered when performing magnetic ordering enumeration, as the previous default behavior for MagOrderingTransformation does not implicitly yield spins of 0 on the nonmagnetic sites. This has now been fixed.

v2023.7.14

  • Emergency bug fix release to remove use of sys.path in pymatgen.io.ase package.
  • Fix "Incompatible POTCAR" error on ComputedEntries with oxidation states.
  • New global config variable PMG_POTCAR_CHECKS provides means to disable all POTCAR checking.

v2023.7.11

  • Use joblib to speed up expensive enumeration energy computations.
  • Minor cleanups.

v2023.6.28

  • Use lru_cache to speed up get_el_sp by 400x (@​v1kko).
  • Related to lru_cache of get_el_sp, Species.properties is now deprecated in favor of setting Species(spin=5). The rationale is that spin is the only supported property for Species anyway. Species and DummySpecies is now mostly immutable, i.e., setting specie.spin = 5 have no effect. This is as intended since the first version of pymatgen.
  • PR #3111 from @​xjf729 fix-MoleculeGraph-draw_graph
  • PR #3030 from @​lbluque Remove superfluous structure argument docstring from SQSTransformation init
  • PR #3031 from @​kavanase Quick fix to allow direct initialisation of the DictSet class.
  • PR #3015 from @​lbluque Optimized cython code in find_points_in_spheres, getting ~5x faster runtime.

v2023.6.23

... (truncated)

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Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2023.1.30 to 2023.7.20.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/CHANGES.rst)
- [Commits](materialsproject/pymatgen@v2023.1.30...v2023.7.20)

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

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dependabot bot commented on behalf of github Aug 1, 2023

The following labels could not be found: dependency_updates.

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dependabot bot commented on behalf of github Aug 21, 2023

Superseded by #30.

@dependabot dependabot bot closed this Aug 21, 2023
@dependabot dependabot bot deleted the dependabot/pip/master/pymatgen-2023.7.20 branch August 21, 2023 09:52
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