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ase:jacapo:jcl

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--- ase:jacapo:jcl [2019/05/22 14:48] – 作成 kimi
+++ ase:jacapo:jcl [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1
@@ 行 1: / 行 1: @@
-Class methods for JOB control
+====== Class methods for JOB control ======
+===== calculate =====
+  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 =====
+  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.
+===== execute_external_dynamics =====
+  execute_external_dynamics(self, nc=None, txt=None, stoppfile='stop', stopprogram=None)
+Implementation of the stay alive functionality with socket communication between dacapo and python.
+Known limitations: It is not possible to start 2 independent Dacapo calculators from the same python process, since the python PID is used as identifier for the script[PID].py file.
+===== execute_parent_calculation =====
+  execute_parent_calculation(self)
+Implementation of an extra level of parallelization, where one jacapo calculator spawns several dacapo.run processes. This is used for NEBs parallelized over images.
+===== get_ascii_debug =====
+  get_ascii_debug(self)
+Return the debug settings in Dacapo
+<code>
+get_debug(self)
+Return the python logging level
+set_ascii_debug(self, level)
+set the debug level for Dacapo
+:Parameters:
+level : string
+one of 'Off', 'MediumLevel', 'HighLevel'
+set_debug(self, debug)
+set debug level for python logging
+debug should be an integer from 0-100 or one of the logging
+constants like logging.DEBUG, logging.WARN, etc...
+</code>

ase/jacapo/jcl.1558504099.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)