Commit e4abc36a authored by Hagen-Henrik Kowalski's avatar Hagen-Henrik Kowalski
Browse files

Added refs

parent 944d4f1d
Pipeline #9283 failed with stage
in 5 minutes and 50 seconds
......@@ -10,7 +10,7 @@ import os
import argparse
from phonopy.interface.FHIaims import read_aims, write_aims, read_aims_output
from con import Control
from phonopy import Phonopy
from phonopy import Phonopy, __version__
from phonopy.structure.symmetry import Symmetry
from phonopy.file_IO import write_FORCE_CONSTANTS
from phonopy.harmonic.forces import Forces
......@@ -20,7 +20,7 @@ from nomadcore.unit_conversion.unit_conversion import convert_unit_function
from nomadcore.parser_backend import *
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
phonopy_version = __version__
parser_info = {"name": "parser_phonopy", "version": "1.0"}
path = "../../../../nomad-meta-info/meta_info/nomad_meta_info/phonopy.nomadmetainfo.json"
......@@ -38,7 +38,7 @@ def parse(name):
Parse.startedParsingSession(name, parser_info)
sRun = Parse.openSection("section_run")
Parse.addValue("program_name", "Phonopy")
Parse.addValue("program_version", parser_info["version"])
Parse.addValue("program_version", phonopy_version)
Basesystem = Parse.openSection("section_system")
Parse.addArrayValues("configuration_periodic_dimensions", pbc)
Parse.addArrayValues("atom_labels", symbols)
......@@ -46,6 +46,9 @@ def parse(name):
Parse.addArrayValues("simulation_cell", cell)
Parse.closeSection("section_system", Basesystem)
Supercellsystem = Parse.openSection("section_system")
sysrefs = Parse.openSection("section_system_to_system_refs")
Parse.addValue("system_to_system_kind", "Basesystem")
Parse.addValue("system_to_system_ref", Basesystem)
Parse.addArrayValues("configuration_periodic_dimensions", pbc)
Parse.addArrayValues("atom_labels", super_sym)
Parse.addArrayValues("atom_positions", super_pos)
......@@ -58,7 +61,7 @@ def parse(name):
Parse.addValue("x_phonopy_displacement", displacement)
Parse.closeSection("section_method", method)
results = Parse.openSection("section_single_configuration_calculation")
Parse.addValue("single_configuration_calculation_to_system_ref", Basesystem)
Parse.addValue("single_configuration_calculation_to_system_ref", Supercellsystem)
Parse.addValue("single_configuration_to_calculation_method_ref", method)
Parse.addArrayValues("hessian_matrix", FC2)
GP = Get_Properties(FC2, cell, positions, symbols, supercell_matrix, sym, displacement)
......
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