diff --git a/src/nomad_parser_vasp/parsers/__init__.py b/src/nomad_parser_vasp/parsers/__init__.py index 97b7b26..08503ee 100644 --- a/src/nomad_parser_vasp/parsers/__init__.py +++ b/src/nomad_parser_vasp/parsers/__init__.py @@ -1,14 +1,16 @@ -from nomad.config.models.plugins import ParserEntryPoint +from nomad.config.models.plugins import EntryPoint from pydantic import Field -class VasprunXMLEntryPoint(ParserEntryPoint): +class VasprunXMLEntryPoint(EntryPoint): parameter: int = Field(0, description='Custom configuration parameter') def load(self): from nomad_parser_vasp.parsers.xml_parser import VasprunXMLParser - return VasprunXMLParser('nomad_parser_vasp/parser/xml_parser.py/VasprunXMLParser', **self.dict()) + return VasprunXMLParser( + 'nomad_parser_vasp/parser/xml_parser.py/VasprunXMLParser', **self.dict() + ) xml_entry_point = VasprunXMLEntryPoint( diff --git a/src/nomad_parser_vasp/parsers/myparser.py b/src/nomad_parser_vasp/parsers/myparser.py index 19d819a..050aa41 100644 --- a/src/nomad_parser_vasp/parsers/myparser.py +++ b/src/nomad_parser_vasp/parsers/myparser.py @@ -14,9 +14,7 @@ from nomad.datamodel.results import Material, Results from nomad.parsing.parser import MatchingParser -configuration = config.get_plugin_entry_point( - 'nomad_parser_vasp.parsers:myparser' -) +configuration = config.get_plugin_entry_point('nomad_parser_vasp.parsers:myparser') class MyParser(MatchingParser): diff --git a/src/nomad_parser_vasp/schema_packages/__init__.py b/src/nomad_parser_vasp/schema_packages/__init__.py index 0dea801..910dd82 100644 --- a/src/nomad_parser_vasp/schema_packages/__init__.py +++ b/src/nomad_parser_vasp/schema_packages/__init__.py @@ -7,7 +7,7 @@ class MySchemaPackageEntryPoint(SchemaPackageEntryPoint): def load(self): from nomad_parser_vasp.schema_packages.mypackage import m_package - + return m_package diff --git a/src/nomad_parser_vasp/schema_packages/vasp_package.py b/src/nomad_parser_vasp/schema_packages/vasp_package.py index 6cd5df9..676ac31 100644 --- a/src/nomad_parser_vasp/schema_packages/vasp_package.py +++ b/src/nomad_parser_vasp/schema_packages/vasp_package.py @@ -38,9 +38,7 @@ path='.calculation' ) -ModelSystem.cell.m_annotations['xml'] = MappingAnnotationModel( - path='.structure' -) +ModelSystem.cell.m_annotations['xml'] = MappingAnnotationModel(path='.structure') Simulation.outputs.m_annotations['xml'] = MappingAnnotationModel(path='.calculation') @@ -70,7 +68,10 @@ xml=MappingAnnotationModel( operator=( 'mix_alpha', - [dft_path + '.i[?"@name"=="HFALPHA"]', dft_path + '.i[?"@name"=="LHFCALC"]'], + [ + dft_path + '.i[?"@name"=="HFALPHA"]', + dft_path + '.i[?"@name"=="LHFCALC"]', + ], ) ) # TODO convert vasp bool )