Issues

Issues

• StructureMatcher.get_rms_dist / fit depend on argument order and on the reduced basis of the target lattice

  materialsproject/pymatgen#4783 · opened on Nov 6, 2026
  2

• Structure.interpolate(..., end_amplitude=0.5) walks the long way across the periodic boundary

  materialsproject/pymatgen#4780 · opened on Nov 3, 2026
  1

• Composition silently drops NaN element amounts

  materialsproject/pymatgen#4778 · opened on Oct 29, 2026
  1

• Lattice.d_hkl accepts zero and non-finite Miller indices

  materialsproject/pymatgen#4777 · opened on Oct 29, 2026
  1

• Empty Composition causes division errors in fraction helpers

  materialsproject/pymatgen#4776 · opened on Oct 29, 2026
  1

• Lattice accepts non-finite matrix values

  materialsproject/pymatgen#4775 · opened on Oct 29, 2026
  1

• PeriodicSite accepts NaN and infinity coordinates and serializes invalid structures

  materialsproject/pymatgen#4774 · opened on Oct 29, 2026
  1

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

  materialsproject/pymatgen#4770 · opened on Oct 27, 2026
  1

• from_ff_and_topologies mishandles mixed optional Topology velocities

  materialsproject/pymatgen#4769 · opened on Oct 27, 2026
  1

• Kpoints serialization truncates accepted floating-point weights

  materialsproject/pymatgen#4768 · opened on Oct 27, 2026
  1

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

  materialsproject/pymatgen#4767 · opened on Oct 27, 2026
  1

• Structure.get_neighbor_list fallback ignores exclude_self=False

  materialsproject/pymatgen#4766 · opened on Oct 27, 2026
  2

• LammpsData.from_molecule rejects documented ArrayLike box_or_lattice inputs

  materialsproject/pymatgen#4765 · opened on Oct 27, 2026
  1

• ExcitingInput drops lockxyz constraints when writing XML

  materialsproject/pymatgen#4764 · opened on Oct 27, 2026
  1

• ExcitingInput writes incorrect Cartesian coordinates for non-orthogonal lattices

  materialsproject/pymatgen#4763 · opened on Oct 27, 2026
  1

• ExcitingInput treats cartesian="false" as true

  materialsproject/pymatgen#4762 · opened on Oct 27, 2026
  1

• ExcitingInput.from_file cannot parse documented crystal stretch vectors

  materialsproject/pymatgen#4761 · opened on Oct 27, 2026
  1

• ExcitingInput rejects documented NumPy ArrayLike lockxyz values

  materialsproject/pymatgen#4760 · opened on Oct 27, 2026
  1

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

  materialsproject/pymatgen#4759 · opened on Oct 27, 2026
  1

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

  materialsproject/pymatgen#4758 · opened on Oct 27, 2026
  1

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

  materialsproject/pymatgen#4757 · opened on Oct 27, 2026
  2

• AdsorbateSiteFinder rejects documented NumPy ArrayLike Miller vectors

  materialsproject/pymatgen#4756 · opened on Oct 27, 2026
  1

• Poscar rejects documented ArrayLike NumPy arrays for velocity fields

  materialsproject/pymatgen#4755 · 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

  materialsproject/pymatgen#4720 · opened on Oct 13, 2026
  2

• XRDCalculator hkl families merge inequivalent and systematically absent reflections

  materialsproject/pymatgen#4716 · opened on Oct 10, 2026
  1