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Version 0.1.2

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@Fedesky25 Fedesky25 released this 05 Aug 13:42

Changes

  • Feature: SCFMixing and SCFDirectMinimization require Tolerance to be specified
  • Feature: when NonSelfConsistentCal is not explicitly set, PynAbi will check the existence of Tolerance (Abinit implicitly assumes a SCF calculation)
  • Documentation: for Smearing and Metal
  • Fix: typat, natom, nband spelled correctly
  • Fix: compatibility check also on base dataset
  • Fix: SymmetricGrid now correctly writes kptopt and shiftk