github materialsproject/pymatgen v2025.4.20

latest releases: v2025.6.14, v2025.5.28, v2025.5.2...
4 months ago
  • Updated perturb method to be in parity for Structure and Molecule.
  • PR #4226 Fix file existence check in ChargemolAnalysis to verify directory instead. by @lllangWV
  • PR #4324 GibbsComputedStructureEntry update to handle float temperature values by @slee-lab
  • PR #4303 Fix mcl kpoints by @dgaines2
    Fixed errors in two of the k-points for the MCL reciprocal lattice (according to Table 16 in Setyawan-Curtarolo 2010)
    M2 and D1 aren't included in the recommended k-point path, but third-party software that plots k-point paths using pymatgen labelled M2 in the path instead of M1 due to it being the "same" k-point.
  • PR #4344 Update "electron affinities" in periodic_table.json by @DanielYang59
  • PR #4365 Python 3.13 support by @DanielYang59

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