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@amcadmus amcadmus released this 12 Aug 01:03
· 420 commits to master since this release
0.1.18
b0cb213
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Learn about vigilant mode.

New feature:

  • Method MultiSystem.from_dir support type_map && sorted glob.glob
  • Convert LabeledSystem to pymatgen's ComputedStructureEntry
  • MultiSystems for deepmd/raw and deepmd/npy
  • Predict MultiSystems
  • Sort atoms according to the type_map of user input instead of alphabetic order

Bug fixings:

  • fix bug in lammps/dump: fractional coord should not shift origin
  • fix bug #74
  • fix bug of to_ase_structure in #98
  • fix fhi-amis multi-elements bug
  • fix double count bug in cp2k
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