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Pull requests: materialsproject/pymatgen

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Pull requests list

Test source distribution and binary distribution (.whl) before release to PyPI
#4073 opened Sep 18, 2024 by DanielYang59 • Draft
Test monty fix for reverse readline
#4068 opened Sep 15, 2024 by DanielYang59 • Draft
1 task done
1
[WIP] Add support to LOBSTER >=5.0 enhancement A new feature or improvement to an existing one io Input/output functionality lobster Lobster package (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction)
#4065 opened Sep 13, 2024 by naik-aakash • Draft
5 of 8 tasks
2
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 • Draft
1 task
1
5
Remove explicit declare of package-data
#4018 opened Aug 26, 2024 by DanielYang59 • Draft
1 of 2 tasks
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
is_subgroup() modifications in SpaceGroup and PointGroup
#3941 opened Jul 19, 2024 by kaueltzen Loading…
1
9
[WIP] Add new MP input sets
#3916 opened Jul 10, 2024 by esoteric-ephemera Loading…
6
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 • Draft
1 of 3 tasks
7
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
9
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
11
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
Add F* diagram generator to pymatgen analysis Concerning pymatgen.analysis enhancement A new feature or improvement to an existing one needs testing PRs that are not ready to merge due to lacking tests
#3277 opened Aug 28, 2023 by jonathanjdenney Loading…
3 of 4 tasks
10
Bugfix for Vasprun reading with POTCAR for chemical shift calculations fix Bug fix PRs io Input/output functionality vasp Vienna Ab initio Simulation Package
#3204 opened Aug 2, 2023 by MichaelWolloch Loading…
[WIP] Add I/O interface with Metalwalls feature PRs with new features, not enhancements to existing features io Input/output functionality needs testing PRs that are not ready to merge due to lacking tests
#3193 opened Jul 29, 2023 by chiang-yuan • Draft
37 of 60 tasks
2
Compress test files tests Issues with or changes to the pymatgen test suite
#3132 opened Jul 5, 2023 by janosh Loading…
1
3
Bug fix: change CifWriter to save only the element symbol, and not the entire species string fix Bug fix PRs io Input/output functionality needs testing PRs that are not ready to merge due to lacking tests
#3071 opened Jun 15, 2023 by kamronald Loading…
4 tasks
6
Add Structure.sublattices and class RandomStructureTransformation to standard_transformations.py enhancement A new feature or improvement to an existing one needs testing PRs that are not ready to merge due to lacking tests
#3057 opened Jun 10, 2023 by exenGT Loading…
1
17
Add cell_filter_kwargs to relax method that is passed to ExpCellFilter needs testing PRs that are not ready to merge due to lacking tests
#2956 opened Apr 29, 2023 by yuuukuma Loading…
3 of 4 tasks
1
Fix typo in equation that computes interplanar angels needs testing PRs that are not ready to merge due to lacking tests
#2780 opened Dec 21, 2022 by EurusWei Loading…
4 tasks
5
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