Commit 239fb338 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

meta 2.0 changes

parent da453319
......@@ -24,7 +24,7 @@ from phonopy.units import EvTokJmol, Kb as kBoltzmann
parser_info = {"name": "parser_quasi_harmonic_properties", "version": "1.0"}
path = "../../../../nomad-meta-info/meta_info/nomad_meta_info/quasi-harmonic-properties.nomadmetainfo.json"
path = "../../../../nomad-meta-info/meta_info/nomad_meta_info/quasi_harmonic_properties.nomadmetainfo.json"
metaInfoPath = os.path.normpath(
os.path.join(os.path.dirname(os.path.abspath(__file__)), path))
metaInfoEnv, warns = loadJsonFile(filePath=metaInfoPath,
......@@ -53,7 +53,7 @@ def parse(name):
Parse.startedParsingSession(name, parser_info)
sRun = Parse.openSection("section_run")
system = Parse.openSection("section_system")
Parse.addValue("x_qhp_space_group_3D_number", spacegroup)
Parse.addValue("x_qhp_space_group_3d_number", spacegroup)
Parse.addValue("x_qhp_formula", material)
Parse.closeSection("section_system", system)
results = Parse.openSection("section_single_configuration_calculation")
......@@ -63,10 +63,10 @@ def parse(name):
#Parse.closeSection("section_calculation_to_calculation_refs", fref)
prep_ref(Phonon_path, Static_path, Parse, "source_phonon_calculations", "source_static_calculations")
frameSeq = Parse.openSection("section_frame_sequence")
Parse.addArrayValues("frame_sequence_local_frames_ref", np.array([results]))
Parse.addArrayValues("frame_sequence_to_frames_ref", np.array([results]))
sTD = Parse.openSection("section_thermodynamical_properties")
Parse.addArrayValues("thermodynamical_property_temperature", T)
Parse.addArrayValues("thermodynamical_property_heat_capacity_C_v", cV)
Parse.addArrayValues("thermodynamical_property_heat_capacity_c_v", cV)
Parse.addArrayValues("x_qhp_quasi_harmonic_free_energy", Free)
Parse.addArrayValues("x_qhp_quasi_harmonic_bulk_modulus", B)
Parse.addArrayValues("x_qhp_quasi_harmonic_volume", V)
......
......@@ -47,8 +47,8 @@ object QhpParser extends SimpleExternalParserGenerator(
"parser-quasi-harmonic-properties/setup_paths.py",
"nomad_meta_info/public.nomadmetainfo.json",
"nomad_meta_info/common.nomadmetainfo.json",
"nomad_meta_info/meta_types.nomadmetainfo.json",
"nomad_meta_info/quasi-harmonic-properties.nomadmetainfo.json"
"nomad_meta_info/meta.nomadmetainfo.json",
"nomad_meta_info/quasi_harmonic_properties.nomadmetainfo.json"
) ++ DefaultPythonInterpreter.commonFiles(),
dirMap = Map(
"parser-quasi-harmonic-properties" -> "parsers/quasi-harmonic-properties/parser/parser-quasi-harmonic-properties",
......
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