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Bump pymatgen from 2024.9.10 to 2024.10.25 #74

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@dependabot dependabot bot commented on behalf of github Oct 25, 2024

Bumps pymatgen from 2024.9.10 to 2024.10.25.

Release notes

Sourced from pymatgen's releases.

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.)
Changelog

Sourced from pymatgen's changelog.

v2024.10.25

  • VaspDir now supports nest directories. Also, supports non-object string returns.
  • 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.)
Commits
  • 8991e77 Update docs
  • 5d78d89 Update changelog.
  • f28c309 Fix default algo.
  • 0dabd93 Add parsing of freq dielectric constant for BSE calculations.
  • 17855fe Reduce code duplication.
  • 2541b9f Remove test that breaks on windows.
  • 97327e0 Enable selection of VaspDir files by name. Useful for quickly looking at
  • 2ffdf78 Simplify file mapping definitions.
  • ab99149 Minor code simplification.
  • 6025d44 Support for nested folders (e.g., NEB runs) in VaspDir class.
  • Additional commits viewable in compare view

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Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2024.9.10 to 2024.10.25.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/docs/CHANGES.md)
- [Commits](materialsproject/pymatgen@v2024.9.10...v2024.10.25)

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

Signed-off-by: dependabot[bot] <support@github.com>
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dependabot bot commented on behalf of github Oct 25, 2024

The following labels could not be found: dependency_updates.

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dependabot bot commented on behalf of github Oct 28, 2024

Superseded by #76.

@dependabot dependabot bot closed this Oct 28, 2024
@dependabot dependabot bot deleted the dependabot/pip/main/pymatgen-2024.10.25 branch October 28, 2024 23:41
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