v2025.4.24
- 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 callingmerge_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.