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Bump pymatgen from 2024.8.9 to 2024.10.29 #445

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@dependabot dependabot bot commented on behalf of github Nov 1, 2024

Bumps pymatgen from 2024.8.9 to 2024.10.29.

Release notes

Sourced from pymatgen's releases.

v2024.10.29

  • VaspDir has been renamed and moved to pymatgen.io.common.PMGDir for more general support of all IO classes. Note that this is a backwards incompatible change. It should not affect many users since VaspDir was introduced only in the last one week.
  • Fixed execution of packmol in relative path. (@​davidwaroquiers)
  • VaspDoc.get_incar_tags: Use Mediawiki API (@​yantar92)
  • Fix comment pass in Kpoints constructors (@​DanielYang59)

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

v2024.9.17.1

  • Emergency release No. 2 to fix yet another regression in chempot diagram. (Thanks @​yang-ruoxi for fixing.)

v2024.9.17

  • Emergency release to fix broken phase diagram plotting due to completely unnecessary refactoring. (Thanks @​yang-ruoxi for fixing.)

v2024.9.10

💥 Breaking: NumPy/Cython integer type changed from np.long/np.int_ to int64 on Windows to align with NumPy 2.x, changing the default integer type to int64 on Windows 64-bit systems in favor of the platform-dependent np.int_ type. Recommendation: Please explicitly declare dtype=np.int64 when initializing a NumPy array if it's passed to a Cythonized pymatgen function like find_points_in_spheres. You may also want to test downstream packages with NumPy 1.x on Windows in CI pipelines.

🛠 Enhancements

... (truncated)

Changelog

Sourced from pymatgen's changelog.

2024.10.29

  • VaspDir has been renamed and moved to pymatgen.io.common.PMGDir for more general support of all IO classes. Note that this is a backwards incompatible change. It should not affect many users since VaspDir was introduced only in the last one week.
  • Fixed execution of packmol in relative path. (@​davidwaroquiers)
  • VaspDoc.get_incar_tags: Use Mediawiki API (@​yantar92)
  • Fix comment pass in Kpoints constructors (@​DanielYang59)

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

v2024.9.17.1

  • Emergency release No. 2 to fix yet another regression in chempot diagram. (Thanks @​yang-ruoxi for fixing.)

v2024.9.17

  • Emergency release to fix broken phase diagram plotting due to completely unnecessary refactoring. (Thanks @​yang-ruoxi for fixing.)

v2024.9.10

💥 Breaking: NumPy/Cython integer type changed from np.long/np.int_ to int64 on Windows to align with NumPy 2.x, changing the default integer type to int64 on Windows 64-bit systems in favor of the platform-dependent np.int_ type.

... (truncated)

Commits
  • 5404615 Update docs
  • 5dd8c74 Update changelog.
  • 7719515 VaspDoc.get_incar_tags: Use Mediawiki API (#4141)
  • 91a5b65 Fixed execution of packmol in relative path. (#4145)
  • c600ffc Bump rexml from 3.3.6 to 3.3.9 in /docs (#4147)
  • a3dfc8e Update changelog.
  • 6311a81 Merge branch 'master' of github.com:materialsproject/pymatgen
  • 89969ba Rename VaspDir to PMGDir and move it to pymatgen.io.common since it is
  • e85d73b Silly me, just use relative_to in pathlib.
  • 22b6a7f Fix VaspDir.files.
  • Additional commits viewable in compare view

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@dependabot dependabot bot added the dependencies Pull requests that update a dependency file label Nov 1, 2024
Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2024.8.9 to 2024.10.29.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/docs/CHANGES.md)
- [Commits](materialsproject/pymatgen@v2024.8.9...v2024.10.29)

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

Signed-off-by: dependabot[bot] <[email protected]>
@dependabot dependabot bot force-pushed the dependabot/pip/pymatgen-2024.10.29 branch from 017d323 to b5d0042 Compare November 1, 2024 20:16
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