ase:jacapo:jcl
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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 | ||
ase:jacapo:jcl [2019/05/22 14:49] – [calculate(self)] kimi | ase:jacapo:jcl [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
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====== Class methods for JOB control ====== | ====== Class methods for JOB control ====== | ||
- | === calculate(self) | + | ===== calculate |
+ | | ||
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 ===== | ||
+ | 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. | ||
+ | ===== 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, | ||
+ | |||
+ | ===== get_ascii_debug ===== | ||
+ | | ||
+ | get_ascii_debug(self) | ||
+ | Return the debug settings in Dacapo | ||
+ | |||
+ | |||
+ | < | ||
+ | get_debug(self) | ||
+ | Return the python logging level | ||
+ | |||
+ | set_ascii_debug(self, | ||
+ | set the debug level for Dacapo | ||
+ | |||
+ | : | ||
+ | |||
+ | level : string | ||
+ | one of ' | ||
+ | |||
+ | |||
+ | |||
+ | |||
+ | set_debug(self, | ||
+ | set debug level for python logging | ||
+ | |||
+ | debug should be an integer from 0-100 or one of the logging | ||
+ | constants like logging.DEBUG, | ||
+ | |||
+ | </ |
ase/jacapo/jcl.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1