github materialsproject/pymatgen v2025.4.24

latest releases: v2025.6.14, v2025.5.28, v2025.5.2...
4 months ago
  • Structure now has a calc_property method that enables one to get a wide range of elasticity, EOS, and phonon properties using matcalc. Requires matcalc to be
    installed.
  • Bug fix and expansion of pymatgen.ext.matproj.MPRester. Now property_data is always consistent with the returned entry in get_entries. Summary data, which is not
    always consistent but is more comprehensive, can be obtained via a summary_data kwarg.
  • PR #4378 Avoid merging if a structure has only one site by @kmu
    This PR fixes an error that occurs when calling merge_sites on a structure with only one site. For example:
  • PR #4372 Reapply update to ptable vdw radii CSV source and JSON with CRC handbook by @DanielYang59
    • Update ptable vdw radii CSV source, to fix #4370
    • Revert #4345 and apply changes to CSV
      vdw radii data source:

    John R. Rumble, ed., CRC Handbook of Chemistry and Physics, 105th Edition (Internet Version 2024), CRC Press/Taylor & Francis, Boca Raton, FL.
    If a specific table is cited, use the format: "Physical Constants of Organic Compounds," in CRC Handbook of Chemistry and Physics, 105th Edition (Internet Version 2024), John R. Rumble, ed., CRC Press/Taylor & Francis, Boca Raton, FL.

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