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Bump pymatgen from 2024.9.17.1 to 2024.10.27 #1179

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@dependabot dependabot bot commented on behalf of github Oct 28, 2024

Bumps pymatgen from 2024.9.17.1 to 2024.10.27.

Release notes

Sourced from pymatgen's releases.

v2024.10.27

  • Bug fix for parsing of dielectric calculations from vasprun.xml.

v2024.10.25

  • VaspDir now supports nest directories. Also, supports non-object string returns.
  • Bug fix for parsing of BSE vaspruns.xml.

v2024.10.22

  • New pyamtgen.io.vasp.VaspDir class for easy navigation of VASP directories as pymatgen objects.
  • Fix gaussian input parser (@​sio-salt)
  • Fix: preserve site properties over cell transform (@​Lattay)
  • Make Incar keys case insensitive, fix init Incar from dict val processing for str/float/int (@​DanielYang59)
  • Fix: Preserve PBC info in AseAtomsAdaptor (@​jsukpark)
  • Migrate ext.COD from mysql to REST API (@​DanielYang59)
  • Fix: Parsing bugs in io.pwscf.PWInput (@​jsukpark)
  • Fix arg passing in inverse property of SymmOp (@​DanielYang59)
  • Add support for use_structure_charge keyword in FHI-aims input generator (@​ansobolev)
  • Fix: savefig in pmg.cli.plot (@​DanielYang59)
  • Fix: Volumetric data and XDATCAR parsing for monatomic structures (@​esoteric-ephemera)
  • Support to aims format from Structure instance (@​ansobolev)
  • Fix: Bugfix for Ion CO2(aq) reduced formula (@​rkingsbury)
  • Replace deprecated ExpCellFilter with FrechetCellFilter (@​ab5424)

v2024.10.3

Changelog

Sourced from pymatgen's changelog.

v2024.10.27

  • Bug fix for parsing of dielectric calculations from vasprun.xml.

v2024.10.25

  • VaspDir now supports nested directories. Also, supports returning strings where a parser is not defined.
  • Bug fix for parsing of BSE vaspruns.xml.

v2024.10.21

  • New pyamtgen.io.vasp.VaspDir class for easy navigation of VASP directories as pymatgen objects.
  • Fix gaussian input parser (@​sio-salt)
  • Fix: preserve site properties over cell transform (@​Lattay)
  • Make Incar keys case insensitive, fix init Incar from dict val processing for str/float/int (@​DanielYang59)
  • Fix: Preserve PBC info in AseAtomsAdaptor (@​jsukpark)
  • Migrate ext.COD from mysql to REST API (@​DanielYang59)
  • Fix: Parsing bugs in io.pwscf.PWInput (@​jsukpark)
  • Fix arg passing in inverse property of SymmOp (@​DanielYang59)
  • Add support for use_structure_charge keyword in FHI-aims input generator (@​ansobolev)
  • Fix: savefig in pmg.cli.plot (@​DanielYang59)
  • Fix: Volumetric data and XDATCAR parsing for monatomic structures (@​esoteric-ephemera)
  • Support to aims format from Structure instance (@​ansobolev)
  • Fix: Bugfix for Ion CO2(aq) reduced formula (@​rkingsbury)
  • Replace deprecated ExpCellFilter with FrechetCellFilter (@​ab5424)

v2024.10.3

Commits
  • 0e65d35 Update docs
  • 0a27c68 Update changelog.
  • 77dac22 Properly fix tests for bad vasprun dielectric.
  • 203b354 Fix test regression.
  • c18285f Streamline dielectric data parsing to reduce code duplication.
  • 5f8aa5d Make parsing of vaspruns with dielectric functions less fragile. No good
  • 6992aee Prevent unit test of boltztrap2 from modifying files in place (#4095)
  • 49ebc52 Fix comment pass in Kpoints constructors (#4131)
  • 42214bd Clean up neighbors.pyx variable name (#4134)
  • 8991e77 Update docs
  • Additional commits viewable in compare view

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Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2024.9.17.1 to 2024.10.27.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/docs/CHANGES.md)
- [Commits](materialsproject/pymatgen@v2024.9.17.1...v2024.10.27)

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

Signed-off-by: dependabot[bot] <[email protected]>
@dependabot dependabot bot added the dependencies Pull requests that update a dependency file label Oct 28, 2024
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Binder 👈 Launch a binder notebook on branch pyiron/pyiron_contrib/dependabot/pip/pymatgen-2024.10.27

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dependabot bot commented on behalf of github Nov 4, 2024

Superseded by #1182.

@dependabot dependabot bot closed this Nov 4, 2024
@dependabot dependabot bot deleted the dependabot/pip/pymatgen-2024.10.27 branch November 4, 2024 11:33
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