Issues

• PourbaixDiagram: process_multientry drops the single entry equal to comp_dict (Reaction.get_coeff returns −1 for an identical reactant/product)

  materialsproject/pymatgen#4709 · Filter by author retospect opened on Oct 2, 2026

• MP2020Compatibility silently drops anion corrections when oxidation_states has Element keys — matches MP-stored corrections for all 152,426 GGA/GGA+U entries (10,885 missing ≥1 anion correction)

  materialsproject/pymatgen#4706 · Filter by author latemonk opened on Sep 28, 2026

• MagneticStructureEnumerator: add whole-motif-flip strategy for ferrimagnetic_by_motif

  enhancement
  materialsproject/pymatgen#4698 · Filter by author Luguza opened on Aug 11, 2026

• HeisenbergMapper silently returns wrong exchange parameters when orderings live in different-sized supercells

  bug
  materialsproject/pymatgen#4667 · Filter by author Luguza opened on Jun 15, 2026

• Singular film supercell transformation matrix when calling get_interfaces for CoherentInterfaceBuilder

  bug
  materialsproject/pymatgen#4651 · Filter by author tfhughes opened on May 1, 2026
  2

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

  materialsproject/pymatgen#4639 · Filter by author janosh opened on Apr 19, 2026

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

  materialsproject/pymatgen#4638 · Filter by author janosh opened on Apr 19, 2026

• PointGroupAnalyzer reports incorrect point group for C2v molecules

  materialsproject/pymatgen#4596 · Filter by author bjmorgan opened on Feb 25, 2026
  1

• CIF parsing does not work when pdb flags are used

  bug
  materialsproject/pymatgen#4583 · Filter by author Andrew-S-Rosen opened on Feb 8, 2026
  1

• Too strict requirements when parsing valid NWChem input

  bug
  materialsproject/pymatgen#4566 · Filter by author francescalb opened on Dec 10, 2025
  1

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

  bug
  materialsproject/pymatgen#4552 · Filter by author michelegalasso opened on Nov 23, 2025
  5

• Incorrect AnionCorrections obtained using MaterialsProject2020Compatibility for ComputedEntry with sulfur having positive oxidation state.

  bug
  materialsproject/pymatgen#4538 · Filter by author dembart opened on Nov 6, 2025
  2

• Disordered magnetic structures not currently supported for CIF parser when I want to get structure from file.

  materialsproject/pymatgen#4524 · Filter by author Lenpka opened on Oct 18, 2025

• test_packmol test_atoms_constraints fails on various architectures

  bug
  materialsproject/pymatgen#4519 · Filter by author drew-parsons opened on Oct 13, 2025
  2

• CrystalNN gives different results for fractional vs. Cartesian coordinates

  bug
  materialsproject/pymatgen#4485 · Filter by author nayoung10 opened on Aug 23, 2025
  3

• UnknownPotcarWarning occurs for valid POTCARs due to mismatched line endings

  bugvasp
  materialsproject/pymatgen#4467 · Filter by author Andrew-S-Rosen opened on Jul 31, 2025
  8

• Lacking features in CompleteDos class.

  enhancement
  materialsproject/pymatgen#4437 · Filter by author sreeharshab opened on Jun 15, 2025
  4

• WAVECAR read error: "ValueError: Incorrect vasp_type=None"

  bug
  materialsproject/pymatgen#4346 · Filter by author AyeshaUlde opened on Apr 2, 2025
  1

• Simple correction proposal for CifFile to handle properly CifBlock with same header

  enhancement
  materialsproject/pymatgen#4337 · Filter by author E-Veillon opened on Mar 28, 2025

• Fix SpaceGroup.symbol to return short HM symbol always (incl. monoclinic spacegroups)

  materialsproject/pymatgen#4310 · Filter by author janosh opened on Mar 2, 2025

• Wrong reassignment of translations for edges in __mul__ method of StructureGraph object

  bug
  materialsproject/pymatgen#4293 · Filter by author trioxane opened on Feb 18, 2025
  4

• Redefinition of the ASE Atoms class in pymatgen.io.ase is problematic with type checkers

  materialsproject/pymatgen#4282 · Filter by author tomdemeyere opened on Feb 6, 2025

• port MPSurfaceSet from atomate(1) to pymatgen

  enhancement
  materialsproject/pymatgen#4247 · Filter by author rkingsbury opened on Jan 7, 2025
  3

• Specify equivalent sites included in different unit cells in get_miller_index_from_site_indexes of the Structure class

  enhancement
  materialsproject/pymatgen#4220 · Filter by author ShotaNamerikawa opened on Dec 8, 2024

• Consider 'LSORBIT = True', how to use pymatgen plot element-project-DOS？

  bug
  materialsproject/pymatgen#4216 · Filter by author phyfang opened on Dec 4, 2024
  1