ase:jacapo:jcl
文書の過去の版を表示しています。
Class methods for JOB control
calculate(self)
run a calculation. you have to be a little careful with code in here. Use the calculation_required function to tell if a calculation is required. It is assumed here that if you call this, you mean it.
calculation_required(self, atoms=None, quantities=None)
determines if a calculation is needed.
return True if a calculation is needed to get up to date data. return False if no calculation is needed.
quantities is here because of the ase interface.
ase/jacapo/jcl.1558504231.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)