Bump pymatgen from 2024.9.17.1 to 2024.10.22

[dependabot[bot]]

Bumps pymatgen from 2024.9.17.1 to 2024.10.22.

Release notes

Sourced from pymatgen's releases.

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

• Enable parsing of "SCF energy" and "Total energy" from QCOutput for Q-chem 6.1.1+. (@​Jaebeom-P)
• Fix dict equality check with numpy array (@​DanielYang59)
• Fix usage of strict=True for zip in cp2k.outputs (@​DanielYang59)
• Fix bug with species defaults (@​tpurcell90)
• SLME Bug Fixes (@​kavanase)

Changelog

Sourced from pymatgen's changelog.

---

layout: default title: Change Log nav_order: 4

Changelog

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

• Enable parsing of "SCF energy" and "Total energy" from QCOutput for Q-chem 6.1.1+. (@​Jaebeom-P)
• Fix dict equality check with numpy array (@​DanielYang59)
• Fix usage of strict=True for zip in cp2k.outputs (@​DanielYang59)
• Fix bug with species defaults (@​tpurcell90)
• SLME Bug Fixes (@​kavanase)

Commits

• aa37e99 Update docs
• d493825 Update changelog.
• 08c1207 Replace deprecated ExpCellFilter with FrechetCellFilter (#4105)
• e67e0b5 Correctly compute rotational symmetry number for D*h point group (#4093)
• f7d964c Support Pymatgen Species object in aims (#4118)
• c611280 Bump networkx to 3.x
• b73e215 Fix minor test regression.
• 403a931 Update changelog.
• 60441ea Allow more than 20 terminal groups in CompoundPhaseDiagram (#4081)
• d699678 Enhance test for util function is_np_dict_equal (#4092)
• Additional commits viewable in compare view

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