Issues · materialsproject/pymatgen · GitHub

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Advisory: possible upstream Henkelman bader -b weight WS Voronoi stencil bug on non-orthogonal cells

#4639

· janosh opened

on Apr 19, 2026

Advisory: upstream Henkelman `bader -b weight` stores wrong attractor positions

#4638

· janosh opened

on Apr 19, 2026

VolemetricData doesnt consider the origin of the Grid

#4607

· AndresOrtegaGuerrero opened

on Mar 15, 2026

Wrong Oriented Unit Cell when Calling SlabGenerator.get_slab

#4597

· ThomasWarford opened

on Feb 28, 2026

PointGroupAnalyzer reports incorrect point group for C2v molecules

#4596

· bjmorgan opened

on Feb 25, 2026

Pretty confusing `Orbital` enum for d_x^2-y^2

#4588

· Andrew-S-Rosen opened

on Feb 15, 2026

CIF parsing does not work when pdb flags are used

#4583

· Andrew-S-Rosen opened

on Feb 8, 2026

Modify CoherentInterfaceBuilder documentation to clearly state the usage of label_index

#4572

· qchempku2017 opened

on Dec 19, 2025

Remove POTCAR hash check

#4570

· Andrew-S-Rosen opened

on Dec 14, 2025

Too strict requirements when parsing valid NWChem input

#4566

· francescalb opened

on Dec 10, 2025

pymatgen.io.vasp.inputs.Incar() does not readd the full MAGMOMS when they are split on multiple lines

#4552

· michelegalasso opened

on Nov 23, 2025

Structure.from_file() fails if frac_tolerance argument supplied and file is POSCAR

#4551

· lnaglecocco opened

on Nov 20, 2025