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Pull requests: materialsproject/pymatgen

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Pull requests list

Fix Structure.__mul__/make_supercell ignore to_unit_cell
#4571 opened Dec 15, 2025 by DanielYang59 Loading…
Type cleanup to analysis/phase_diagram
#4568 opened Dec 13, 2025 by DanielYang59 Loading…
Symmetry not longer necessary to have first in geometry directive.
#4567 opened Dec 10, 2025 by francescalb Loading…
1 of 4 tasks
remove jupyter from dev dependency group
#4565 opened Dec 10, 2025 by DanielYang59 Loading…
Drop python_version<'3.14' pin for numba
#4563 opened Dec 9, 2025 by DanielYang59 Loading…
1
Bump urllib3 from 2.5.0 to 2.6.0 dependencies Dependency issues and PRs python Pull requests that update Python code
#4561 opened Dec 6, 2025 by dependabot bot Loading…
Bump fonttools from 4.55.0 to 4.61.0 dependencies Dependency issues and PRs python Pull requests that update Python code
#4560 opened Dec 1, 2025 by dependabot bot Loading…
Fix Slab.get_slab_regions handling of slabs outside cell, and periodic boundary condition
#4553 opened Nov 23, 2025 by DanielYang59 • Draft
Fix surface.center_slab handling of Slab regions separated by vacuum
#4547 opened Nov 18, 2025 by DanielYang59 • Draft
2 tasks
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
2
PhaseDiagram plotter only show lowest energy for unstable composition
#4511 opened Oct 4, 2025 by DanielYang59 Loading…
1
Update rVV10 parameters for r2SCAN+rVV10 in MPScanRelaxSet()
#4504 opened Sep 28, 2025 by junchichen21 Loading…
20
[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
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