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ase:jacapo:jcl [2019/05/22 14:50] kimiase:jacapo:jcl [2019/05/22 14:51] kimi
行 1: 行 1:
 ====== Class methods for JOB control ====== ====== Class methods for JOB control ======
 +===== calculate =====
   calculate(self)   calculate(self)
 run a calculation. 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. 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 =====
   calculation_required(self, atoms=None, quantities=None)   calculation_required(self, atoms=None, quantities=None)
 determines if a calculation is needed. determines if a calculation is needed.
ase/jacapo/jcl.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1

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