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ase:jacapo:jcl

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--- ase:jacapo:jcl [2019/05/22 14:49] – kimi
+++ ase:jacapo:jcl [2019/05/22 14:58] – [execute_parent_calculation] kimi
@@ 行 1: / 行 1: @@
 ====== 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

ase/jacapo/jcl.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1