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 | 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 14:50] – kimi | ase:jacapo:jcl [2019/05/22 14:52] – [calculation_required] kimi | ||
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====== 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, | calculation_required(self, | ||
determines if a calculation is needed. | determines if a calculation is needed. | ||
行 11: | 行 13: | ||
quantities is here because of the ase interface. | quantities is here because of the ase interface. | ||
+ | ===== execute_external_dynamics ===== | ||
+ | |||
+ | execute_external_dynamics(self, | ||
+ | Implementation of the stay alive functionality with socket communication between dacapo and python. | ||
+ | Known limitations: | ||
+ | |||
+ | ===== execute_parent_calculation ===== | ||
+ | |||
+ | execute_parent_calculation(self) | ||
+ | Implementation of an extra level of parallelization, | ||
ase/jacapo/jcl.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1