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Pull requests: materialsproject/pymatgen

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Pull requests list

Relocate surface.get_slab_regions/center_slab as static methods for Slab, mark SlabGenerator.get_unreconstructed_slabs as private method
#4548 opened Nov 18, 2025 by DanielYang59 Loading…
1 task
Fix surface.center_slab handling of Slab regions separated by vacuum
#4547 opened Nov 18, 2025 by DanielYang59 • Draft
1 task
1
Speed/stability improvements to chemenv/coordination_environments
#4546 opened Nov 16, 2025 by lutfia95 Loading…
1
Chargemol fixes for VASP POTCAR 64
#4545 opened Nov 15, 2025 by esoteric-ephemera Loading…
3
PatchedPhaseDiagram mimic PhaseDiagram Serialization
#4541 opened Nov 11, 2025 by CompRhys Loading…
4 tasks done
1
PhaseDiagram plotter only show lowest energy for unstable composition
#4511 opened Oct 4, 2025 by DanielYang59 Loading…
1
1
Update rVV10 parameters for r2SCAN+rVV10 in MPScanRelaxSet()
#4504 opened Sep 28, 2025 by junchichen21 Loading…
19
[WIP] Simplify and clean up LobsterNeighbors
#4482 opened Aug 16, 2025 by naik-aakash • Draft
[WIP] Fix icohpcollection
#4481 opened Aug 16, 2025 by naik-aakash • Draft
2 of 3 tasks
[WIP] Add support for wannier90 in VASP INCAR parsing
#4462 opened Jul 22, 2025 by dom-kufel • Draft
fix: young's modulus unit
#4436 opened Jun 12, 2025 by anyangml Loading…
4 tasks
1
11
[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…
[WIP] Better input set generator and sets for io.lammps
#4368 opened Apr 19, 2025 by vir-k01 Loading…
14
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
WIP: Fix consideration of translation symmetry for some (extremely rare) edge cases in LobsterEnv
#4148 opened Oct 30, 2024 by JaGeo • Draft
3 tasks
1
Add a coerce formal charges method to openff code
#4142 opened Oct 27, 2024 by orionarcher Loading…
4 tasks done
1
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
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