Commit c575b5a2 authored by Berk Onat's avatar Berk Onat
Browse files

Fix: do not add section_system if there are no topology or trajectory files

parent 2aebb6ed
Pipeline #15610 failed with stage
in 7 minutes and 44 seconds
...@@ -612,8 +612,10 @@ class AMBERParser(AmberC.AMBERParserBase): ...@@ -612,8 +612,10 @@ class AMBERParser(AmberC.AMBERParserBase):
self.metaStorage.updateBackend(backend.superBackend, self.metaStorage.updateBackend(backend.superBackend,
startsection=['section_single_configuration_calculation'], startsection=['section_single_configuration_calculation'],
autoopenclose=False) autoopenclose=False)
self.onOpen_section_system(backend, None, None) if(self.topology is not None or
self.onClose_section_system(backend, None, None) self.atompositions is not None):
self.onOpen_section_system(backend, None, None)
self.onClose_section_system(backend, None, None)
backend.superBackend.closeSection("section_single_configuration_calculation", self.secSingleGIndex) backend.superBackend.closeSection("section_single_configuration_calculation", self.secSingleGIndex)
# write number of Minimization steps # write number of Minimization steps
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