ase:jacapo:jcl
差分
このページの2つのバージョン間の差分を表示します。
両方とも前のリビジョン前のリビジョン | 次のリビジョン両方とも次のリビジョン | ||
ase:jacapo:jcl [2019/05/22 14:49] – kimi | ase:jacapo:jcl [2019/05/22 14:50] – kimi | ||
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行 2: | 行 2: | ||
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. | ||
+ | |||
+ | calculation_required(self, | ||
+ | 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.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1