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Pull requests: materialsproject/pymatgen

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Pull requests list

Added new Flag for AutoOxiStateDecorationTransformation
#4150 opened Nov 1, 2024 by jmmshn Loading…
Add a coerce formal charges method to openff code
#4142 opened Oct 27, 2024 by orionarcher Loading…
4 tasks done
Preprocess Structure Reduction Before Bulk Match
#4137 opened Oct 26, 2024 by lan496 Loading…
2 tasks done
JDFTx IO module
#4078 opened Sep 24, 2024 by benrich37 Loading…
Use binary distribution (wheels) to install pymatgen in test suite
#4073 opened Sep 18, 2024 by DanielYang59 Loading…
1 task done
Test monty fix for reverse_readline
#4068 opened Sep 15, 2024 by DanielYang59 Draft
1 task done
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
Remove explicit declare of package-data
#4018 opened Aug 26, 2024 by DanielYang59 Draft
1 of 2 tasks
Re-organizing VASP I/O code
#3997 opened Aug 12, 2024 by mkhorton Draft
2 tasks
Added _quadrant_integral function in CrystalNN
#3974 opened Aug 5, 2024 by nisse3000 Loading…
[WIP] Add new MP input sets
#3916 opened Jul 10, 2024 by esoteric-ephemera Loading…
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
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
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
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
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
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