github materialsproject/pymatgen v2022.5.17

latest releases: v2024.5.31, v2024.5.1, v2024.4.13...
2 years ago
  • PR #2518 from @JaGeo. Fixed wrong line in ICOHPLIST.lobster being read to assess whether orbitalwise interactions are included in these files.
  • PR #2520 from @arosen93. Adds a new property to the PointGroupAnalyzer: the rotational symmetry number.
  • PR #2522 from @jmmshn. Fixes PD JSON serialization.
  • PR #2514 from @qianchenqc. Replaced the IALGO tag with ALGO as recommended in the vasp documentation https://www.vasp.at/wiki/index.php/IALGO.
  • PR #2404 from @nheinsdorf. Added a method that gets all the neighbors up a maximum distance for a Structure, and groups these 'bonds' according to their symmetry.
  • PR #2509 from @jacksund Fix NMR Set.

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