Commit db713caa authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

more renames from web_public

parent cff38ad1
......@@ -23,7 +23,7 @@ class CP2KGeoOptParser(MainHierarchicalParser):
subMatchers=[
SM( " MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom",
adHoc=self.adHoc_cp2k_section_quickstep_atom_information(),
otherMetaInfo=["atom_label", "atom_position"]
otherMetaInfo=["atom_labels", "atom_positions"]
),
SM( " SCF WAVEFUNCTION OPTIMIZATION",
subMatchers=[
......
......@@ -30,7 +30,7 @@ class CP2KSinglePointParser(MainHierarchicalParser):
subMatchers=[
SM( " MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom",
adHoc=self.adHoc_cp2k_section_quickstep_atom_information(),
otherMetaInfo=["atom_label", "atom_position"]
otherMetaInfo=["atom_labels", "atom_positions"]
),
SM( " SCF WAVEFUNCTION OPTIMIZATION",
subMatchers=[
......@@ -119,7 +119,7 @@ class CP2KSinglePointParser(MainHierarchicalParser):
logger.warning("The file containing the forces printed by ENERGY_FORCE calculation could not be found.")
# Output the number of SCF iterations made
backend.addValue("scf_dft_number_of_iterations", self.scf_iterations)
backend.addValue("number_of_scf_iterations", self.scf_iterations)
# Write the references to section_method and section_system
backend.addValue('single_configuration_to_calculation_method_ref', self.section_method_index)
......@@ -197,8 +197,8 @@ class CP2KSinglePointParser(MainHierarchicalParser):
# If anything found, push the results to the correct section
if len(coordinates) != 0:
parser.backend.addArrayValues("atom_position", coordinates, unit="angstrom")
parser.backend.addArrayValues("atom_label", labels)
parser.backend.addArrayValues("atom_positions", coordinates, unit="angstrom")
parser.backend.addArrayValues("atom_labels", labels)
return wrapper
......
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