Commit 91758775 authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Corrected the reopening of section_system_description.

parent c5ba3b5b
......@@ -20,7 +20,7 @@ class CP2KOutputParser(FileParser):
# Define the output parsing tree for this version
self.root_matcher = SM(
startReStr="",
sections=['section_run'],
sections=['section_run', "section_system_description"],
subMatchers=[
SM(
sections=['cp2k_section_dbcsr'],
......@@ -52,7 +52,7 @@ class CP2KOutputParser(FileParser):
SM(
startReStr=" CELL\|",
adHoc=self.adHoc_cp2k_section_cell(),
otherMetaInfo=["section_system_description", "simulation_cell"]
otherMetaInfo=["simulation_cell"]
),
SM(
sections=["section_method"],
......@@ -74,7 +74,6 @@ class CP2KOutputParser(FileParser):
startReStr=" TOTAL NUMBERS AND MAXIMUM NUMBERS",
subMatchers=[
SM(
sections=["section_system_description"],
startReStr="\s+- Atoms:\s+(?P<number_of_atoms>\d+)",
),
SM(
......@@ -83,7 +82,6 @@ class CP2KOutputParser(FileParser):
]
),
SM(
sections=["section_system_description"],
startReStr=" MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom",
adHoc=self.adHoc_cp2k_section_quickstep_atom_information(),
otherMetaInfo=["atom_label", "atom_position"]
......@@ -276,9 +274,7 @@ class CP2KOutputParser(FileParser):
cell[2, :] = [float(x) for x in c_result.groups()]
# Push the results to the correct section
gIndex = parser.backend.openSection("section_system_description")
parser.backend.addArrayValues("simulation_cell", cell, unit="angstrom")
parser.backend.closeSection("section_system_description", gIndex)
return wrapper
......
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