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Pull requests: materialsproject/pymatgen

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Pull requests list

pre-commit autoupdate
#4601 opened Mar 2, 2026 by pre-commit-ci bot Loading…
Fix Wrong Oriented Cell When Calling SlabGenerator.get_slab
#4598 opened Feb 28, 2026 by ThomasWarford Loading…
4 tasks done
1
Toggling inversion for lattice mappings in StructureMatcher
#4577 opened Jan 5, 2026 by mmartirossyan Loading… Unit Tests for New Behavior
1
PatchedPhaseDiagram mimic PhaseDiagram Serialization
#4541 opened Nov 11, 2025 by CompRhys Loading…
4 tasks done
2
Update rVV10 parameters for r2SCAN+rVV10 in MPScanRelaxSet()
#4504 opened Sep 28, 2025 by junchichen21 Loading…
20
[WIP] Add support for wannier90 in VASP INCAR parsing
#4462 opened Jul 22, 2025 by dom-kufel • Draft
[WIP]Trajectory -> Gaussview readable ".log" file
#4422 opened May 29, 2025 by benrich37 • Draft
1
[WIP] Update VASP outputs.py for more robust piezo and elastic tensor extraction from OUTCAR
#4412 opened May 19, 2025 by knoori Loading…
Better input set generator and sets for io.lammps
#4368 opened Apr 19, 2025 by vir-k01 Loading…
15
WIP: add script to generate lobster basis information
#4262 opened Jan 24, 2025 by JaGeo Loading…
1
Fix: BSPlotterProjected._Orbitals_SumOrbitals() method
#4167 opened Nov 12, 2024 by ShengLin1001 Loading…
1
Fix consideration of translation symmetry for some (extremely rare) edge cases in LobsterEnv
#4148 opened Oct 30, 2024 by JaGeo Loading…
2 tasks done
6
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
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 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
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
11
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
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
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