github materialsproject/pymatgen v2022.0.17

latest releases: v2024.11.13, v2024.10.29, v2024.10.27...
2 years ago

Welcome to new contributor @e-kwsm!

Improvements

  • More robust smart fermi method by @utf in #2303
  • Add warning if improper ALGO is used for hybrid calculations by @arosen93 in #2298
  • Wrap supercell to unit cell when performing change of setting by @jmmshn in #2300
  • Clearer handling of the MAGMOM flag in pymatgen.io.vasp.sets by @arosen93 in #2301
  • Add warning if LASPH != True for meta-GGA/hybrid/vdW/+U by @arosen93 in #2297
  • Add ability to request additional OPTIMADE fields by @ml-evs in #2315
  • Add missing elements to MPScanRelaxSet PBE .54 potentials by @arosen93 in #2316

Fixes

Documentation

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