Commit bc07476f authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

meta 2.0 changes

parent c8966450
Pipeline #42753 passed with stage
in 13 minutes and 40 seconds
...@@ -72,12 +72,12 @@ class ElkContext(object): ...@@ -72,12 +72,12 @@ class ElkContext(object):
30: ['GGA_C_AM05', 'GGA_X_AM05'] 30: ['GGA_C_AM05', 'GGA_X_AM05']
} }
for xcName in xc_internal_map[xcNr]: for xcName in xc_internal_map[xcNr]:
gi = backend.openSection("section_XC_functionals") gi = backend.openSection("section_xc_functionals")
backend.addValue("XC_functional_name", xcName) backend.addValue("xc_functional_name", xcName)
backend.closeSection("section_XC_functionals", gi) backend.closeSection("section_xc_functionals", gi)
def onClose_section_single_configuration_calculation(self, backend, gIndex, section): def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
backend.addValue('single_configuration_to_calculation_method_ref', self.secMethodIndex) backend.addValue('single_configuration_calculation_to_method_ref', self.secMethodIndex)
backend.addValue('single_configuration_calculation_to_system_ref', self.secSystemIndex) backend.addValue('single_configuration_calculation_to_system_ref', self.secSystemIndex)
dirPath = os.path.dirname(self.parser.fIn.name) dirPath = os.path.dirname(self.parser.fIn.name)
dosFile = os.path.join(dirPath, "TDOS.OUT") dosFile = os.path.join(dirPath, "TDOS.OUT")
...@@ -274,7 +274,7 @@ mainFileDescription = \ ...@@ -274,7 +274,7 @@ mainFileDescription = \
SM(r"\s*electron-nuclear\s*:\s*(?P<x_elk_electron_nuclear_energy_scf_iteration__hartree>[-0-9.]+)"), SM(r"\s*electron-nuclear\s*:\s*(?P<x_elk_electron_nuclear_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Hartree\s*:\s*(?P<x_elk_hartree_energy_scf_iteration__hartree>[-0-9.]+)"), SM(r"\s*Hartree\s*:\s*(?P<x_elk_hartree_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Madelung\s*:\s*(?P<x_elk_madelung_energy_scf_iteration__hartree>[-0-9.]+)"), SM(r"\s*Madelung\s*:\s*(?P<x_elk_madelung_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*xc potential\s*:\s*(?P<energy_XC_potential_scf_iteration__hartree>[-0-9.]+)"), SM(r"\s*xc potential\s*:\s*(?P<energy_xc_potential_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*exchange\s*:\s*(?P<x_elk_exchange_energy_scf_iteration__hartree>[-0-9.]+)"), SM(r"\s*exchange\s*:\s*(?P<x_elk_exchange_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*correlation\s*:\s*(?P<x_elk_correlation_energy_scf_iteration__hartree>[-0-9.]+)"), SM(r"\s*correlation\s*:\s*(?P<x_elk_correlation_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*electron entropic\s*:\s*(?P<x_elk_electron_entropic_energy_scf_iteration__hartree>[-0-9.]+([E]?[-]?[0-9]+))"), SM(r"\s*electron entropic\s*:\s*(?P<x_elk_electron_entropic_energy_scf_iteration__hartree>[-0-9.]+([E]?[-]?[0-9]+))"),
......
...@@ -48,7 +48,7 @@ object ElkParser extends SimpleExternalParserGenerator( ...@@ -48,7 +48,7 @@ object ElkParser extends SimpleExternalParserGenerator(
"parser-elk/setup_paths.py", "parser-elk/setup_paths.py",
"nomad_meta_info/public.nomadmetainfo.json", "nomad_meta_info/public.nomadmetainfo.json",
"nomad_meta_info/common.nomadmetainfo.json", "nomad_meta_info/common.nomadmetainfo.json",
"nomad_meta_info/meta_types.nomadmetainfo.json", "nomad_meta_info/meta.nomadmetainfo.json",
"nomad_meta_info/elk.nomadmetainfo.json" "nomad_meta_info/elk.nomadmetainfo.json"
) ++ DefaultPythonInterpreter.commonFiles(), ) ++ DefaultPythonInterpreter.commonFiles(),
dirMap = Map( dirMap = Map(
......
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