diff --git a/src/nomad_parser_vasp/parsers/parser.py b/src/nomad_parser_vasp/parsers/parser.py index 007a75e..b79cd8f 100644 --- a/src/nomad_parser_vasp/parsers/parser.py +++ b/src/nomad_parser_vasp/parsers/parser.py @@ -13,6 +13,9 @@ from nomad.config import config from nomad.parsing.parser import MatchingParser +from nomad_simulations.schema_packages.general import Program, Simulation +from nomad_simulations.schema_packages.model_system import ModelSystem +from nomad_simulations.schema_packages.outputs import Outputs from nomad_simulations.schema_packages.workflow import SinglePoint configuration = config.get_plugin_entry_point( @@ -29,6 +32,25 @@ def parse( self.basename = os.path.basename(self.mainfile) self.archive = archive + # Adding Simulation to data + simulation = Simulation() + simulation.program = Program( + name='Wannier90', + version=self.wout_parser.get('version', ''), + ) + archive.data = simulation + + # ModelSystem + model_system = ModelSystem() + simulation.model_system.append(model_system) + + # Outputs + outputs = Outputs() + simulation.outputs.append(outputs) + # Workflow section workflow = SinglePoint() - self.archive.workflow2 = workflow + workflow.normalize(archive=archive, logger=logger) + print('DFT') + print(workflow) + archive.workflow2 = workflow