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Pull requests: materialsproject/pymatgen

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Pull requests list

Modify FHI-aims inputs to not use species string
#4177 opened Nov 15, 2024 by tpurcell90 Loading…
4 tasks done
1
Change XAS behavior under negative frequencies
#4176 opened Nov 15, 2024 by esoteric-ephemera Loading…
Cleanup codespell ignore patterns
#4175 opened Nov 15, 2024 by DanielYang59 • Draft
1 task
CP2K allow specifying default initial element magmoms
#4170 opened Nov 14, 2024 by janosh Loading…
Fix: BSPlotterProjected._Orbitals_SumOrbitals() method
#4167 opened Nov 12, 2024 by ShengLin1001 Loading…
1
Clean up io.vasp.outputs.Outcar docstring
#4160 opened Nov 9, 2024 by DanielYang59 • Draft
2 tasks
4
Avoid using full equality (==) to compare float, avoid assert_array_equal compare float array
#4159 opened Nov 9, 2024 by DanielYang59 Loading…
1
5
Add informative error message to SymmetryUndeterminedError
#4155 opened Nov 5, 2024 by kavanase Loading…
1
WIP: Fix consideration of translation symmetry for some (extremely rare) edge cases in LobsterEnv
#4148 opened Oct 30, 2024 by JaGeo • Draft
3 tasks
Add a coerce formal charges method to openff code
#4142 opened Oct 27, 2024 by orionarcher Loading…
4 tasks done
1
JDFTx IO module
#4078 opened Sep 24, 2024 by benrich37 Loading…
37
Test monty fix for reverse_readline
#4068 opened Sep 15, 2024 by DanielYang59 • Draft
1 task done
1
1
Fix branch directory check in io.vasp.outputs.get_band_structure_from_vasp_multiple_branches electronic structure Electronic structure functionality related fix Bug fix PRs
#4061 opened Sep 11, 2024 by DanielYang59 Loading…
1 task
1
6
Remove explicit declare of package-data
#4018 opened Aug 26, 2024 by DanielYang59 Loading…
2 tasks done
6
Re-organizing VASP I/O code
#3997 opened Aug 12, 2024 by mkhorton • Draft
2 tasks
5
Add additional metadata to default CIF comment string
#3995 opened Aug 12, 2024 by mkhorton • Draft
Added _quadrant_integral function in CrystalNN
#3974 opened Aug 5, 2024 by nisse3000 Loading…
5
[WIP] Add new MP input sets
#3916 opened Jul 10, 2024 by esoteric-ephemera Loading…
7
Revert to pytorch installation with uv in CI ci Continuous integration housekeeping Moving around or cleaning up old code/files
#3826 opened May 13, 2024 by DanielYang59 Loading…
1 of 3 tasks
8
bugfix: chargemol runtime directory and os.path.exists fix analysis Concerning pymatgen.analysis charge Electric charge analysis, partitioning, integrations, etc. fix Bug fix PRs needs testing PRs that are not ready to merge due to lacking tests
#3778 opened Apr 21, 2024 by chiang-yuan Loading…
2 of 3 tasks
6
WIP: Adding support for reading vaspwave.h5 in Wavecar and Chgcar class enhancement A new feature or improvement to an existing one io Input/output functionality vasp Vienna Ab initio Simulation Package
#3768 opened Apr 18, 2024 by Shibu778 Loading…
4 tasks done
11
Add support for vaspout.h5, improvements to potcar handling feature PRs with new features, not enhancements to existing features io Input/output functionality vasp Vienna Ab initio Simulation Package
#3680 opened Mar 9, 2024 by esoteric-ephemera • Draft
10
Add support for parsing orbital moments from OUTCAR enhancement A new feature or improvement to an existing one io Input/output functionality vasp Vienna Ab initio Simulation Package
#3463 opened Nov 9, 2023 by oashour Loading…
4 tasks done
12
Add a save parameter for chargemol calculation to select whether save the output files, use "link" rather than "copy" for the input file of chargemol calc, add mpi function to run chargemol.
#3456 opened Nov 4, 2023 by RedStar-Iron Loading…
3
Q-Chem initial_hessian handling enhancement A new feature or improvement to an existing one io Input/output functionality molecules Molecule stuff
#3346 opened Sep 21, 2023 by samblau • Draft
1
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