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Pull requests: materialsproject/pymatgen

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Pull requests list

Deprecate CifParser init support of filename as StringIO
#4531 opened Oct 30, 2025 by DanielYang59 Loading…
1
Fix icet SQS transformation after version update
#4530 opened Oct 29, 2025 by esoteric-ephemera Loading…
Replace assert to check int in get_el_sp
#4527 opened Oct 22, 2025 by DanielYang59 Loading…
Incar.proc_val reuse incar_parameters.json to determine types
#4522 opened Oct 17, 2025 by DanielYang59 Loading…
4
Enhance INCAR parsing: handle multi-line string and line continuation with backslash, fix handling of ! as comment marker
#4518 opened Oct 11, 2025 by DanielYang59 Loading…
1
4
Python 3.14 support
#4516 opened Oct 9, 2025 by DanielYang59 • Draft
1 task
3
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…
5
[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 PBE_64 folder directory name in pymatgen.io.vasp.inputs
#4458 opened Jul 20, 2025 by Andrew-S-Rosen • Draft
1
11
fix: young's modulus unit
#4436 opened Jun 12, 2025 by anyangml Loading…
4 tasks
1
2
[WIP]Trajectory -> Gaussview readable ".log" file
#4422 opened May 29, 2025 by benrich37 • Draft
1
Phase Diagram Serialization Improvement
#4414 opened May 20, 2025 by felix-adams Loading…
5
[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
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
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
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