Issues

• XYZ.as_dataframe mixes all frames despite documenting last-frame behavior

  materialsproject/pymatgen#4770 · Filter by author swf1996120 opened on Oct 27, 2026
  1

• from_ff_and_topologies mishandles mixed optional Topology velocities

  materialsproject/pymatgen#4769 · Filter by author swf1996120 opened on Oct 27, 2026
  1

• Kpoints serialization truncates accepted floating-point weights

  materialsproject/pymatgen#4768 · Filter by author swf1996120 opened on Oct 27, 2026
  1

• LammpsData.from_molecule mutates the caller-owned Lattice.pbc

  materialsproject/pymatgen#4767 · Filter by author swf1996120 opened on Oct 27, 2026
  1

• Structure.get_neighbor_list fallback ignores exclude_self=False

  materialsproject/pymatgen#4766 · Filter by author swf1996120 opened on Oct 27, 2026
  1

• LammpsData.from_molecule rejects documented ArrayLike box_or_lattice inputs

  materialsproject/pymatgen#4765 · Filter by author swf1996120 opened on Oct 27, 2026
  1

• ExcitingInput drops lockxyz constraints when writing XML

  materialsproject/pymatgen#4764 · Filter by author swf1996120 opened on Oct 27, 2026
  1

• ExcitingInput writes incorrect Cartesian coordinates for non-orthogonal lattices

  materialsproject/pymatgen#4763 · Filter by author swf1996120 opened on Oct 27, 2026
  1

• ExcitingInput treats cartesian="false" as true

  materialsproject/pymatgen#4762 · Filter by author swf1996120 opened on Oct 27, 2026
  1

• ExcitingInput.from_file cannot parse documented crystal stretch vectors

  materialsproject/pymatgen#4761 · Filter by author swf1996120 opened on Oct 27, 2026
  1

• ExcitingInput rejects documented NumPy ArrayLike lockxyz values

  materialsproject/pymatgen#4760 · Filter by author swf1996120 opened on Oct 27, 2026
  1

• Lattice.from_parameters accepts impossible angle triples and creates degenerate cells

  materialsproject/pymatgen#4759 · Filter by author swf1996120 opened on Oct 27, 2026
  1

• Molecule.get_boxed_structure rejects valid replicated images with no_cross=True

  materialsproject/pymatgen#4758 · Filter by author swf1996120 opened on Oct 27, 2026
  1

• oxide_type undercounts hydroxide O-H bonds when return_nbonds=True

  materialsproject/pymatgen#4757 · Filter by author swf1996120 opened on Oct 27, 2026
  2

• AdsorbateSiteFinder rejects documented NumPy ArrayLike Miller vectors

  materialsproject/pymatgen#4756 · Filter by author swf1996120 opened on Oct 27, 2026
  1

• Poscar rejects documented ArrayLike NumPy arrays for velocity fields

  materialsproject/pymatgen#4755 · Filter by author swf1996120 opened on Oct 27, 2026
  1

• SlabGenerator(lll_reduce=True) can move the stacking vector into the a/b slots, so Slab.surface_area and Slab.normal are wrong

  bug
  materialsproject/pymatgen#4720 · Filter by author ChenziqiAdam opened on Oct 13, 2026
  2

• XRDCalculator hkl families merge inequivalent and systematically absent reflections

  materialsproject/pymatgen#4716 · Filter by author janosh opened on Oct 10, 2026
  1

• 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
  1

• 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
  1

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

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