diff --git a/README.md b/README.md index 02a2eaf..5040c88 100644 --- a/README.md +++ b/README.md @@ -152,8 +152,8 @@ Alternatively and only valid for your local NOMAD installation, you can modify ` plugins: entry_points: include: - - ["nomad_parser_wannier90.parsers:nomad_parser_wannier90_plugin"] - - ["nomad_parser_wannier90.schema_packages:nomad_parser_wannier90_schema"] + - ["nomad_parser_wannier90.parsers:parser_entry_point"] + - ["nomad_parser_wannier90.schema_packages:schema_package_entry_point"] ``` **Note!** diff --git a/archive.json b/archive.json new file mode 100644 index 0000000..fe07c43 --- /dev/null +++ b/archive.json @@ -0,0 +1,16378 @@ +{ + "data": { + "m_def": "nomad_simulations.schema_packages.general.Simulation", + "program": { + "name": "Wannier90", + "version": "3.1.0" + }, + "model_system": [ + { + "datetime": "2024-09-26T13:17:19.737168+00:00", + "type": "bulk", + "dimensionality": 3, + "is_representative": true, + "branch_depth": 0, + "composition_formula": 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"data.model_method.name#nomad_simulations.schema_packages.general.Simulation", + "definition": "nomad_simulations.schema_packages.model_method.BaseModelMethod.name", + "path_archive": "data.model_method.0.name", + "str_value": "TB" + }, + { + "id": "data.model_method.type#nomad_simulations.schema_packages.general.Simulation", + "definition": "nomad_simulations.schema_packages.model_method.TB.type", + "path_archive": "data.model_method.0.type", + "str_value": "Wannier" + }, + { + "id": "data.model_method.localization_type#nomad_simulations.schema_packages.general.Simulation", + "definition": "nomad_simulations.schema_packages.model_method.Wannier.localization_type", + "path_archive": "data.model_method.0.localization_type", + "str_value": "maximally_localized" + }, + { + "id": "data.outputs.hopping_matrices.n_orbitals#nomad_simulations.schema_packages.general.Simulation", + "definition": "nomad_simulations.schema_packages.properties.hopping_matrix.HoppingMatrix.n_orbitals", + 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"data.outputs.crystal_field_splittings.value#nomad_simulations.schema_packages.general.Simulation", + "definition": "nomad_simulations.schema_packages.properties.hopping_matrix.CrystalFieldSplitting.value", + "path_archive": "data.outputs.0.crystal_field_splittings.0.value", + "float_value": 2.0661064249296347e-18 + }, + { + "id": "data.outputs.crystal_field_splittings.is_derived#nomad_simulations.schema_packages.general.Simulation", + "definition": "nomad_simulations.schema_packages.physical_property.PhysicalProperty.is_derived", + "path_archive": "data.outputs.0.crystal_field_splittings.0.is_derived", + "bool_value": false + }, + { + "id": "data.outputs.electronic_dos.variables.name#nomad_simulations.schema_packages.general.Simulation", + "definition": "nomad_simulations.schema_packages.variables.Variables.name", + "path_archive": "data.outputs.0.electronic_dos.0.variables.0.name", + "str_value": "Energy2" + }, + { + "id": "data.outputs.electronic_dos.variables.n_points#nomad_simulations.schema_packages.general.Simulation", + "definition": "nomad_simulations.schema_packages.variables.Variables.n_points", + "path_archive": "data.outputs.0.electronic_dos.0.variables.0.n_points", + "int_value": 692 + }, + { + "id": "data.outputs.electronic_dos.is_derived#nomad_simulations.schema_packages.general.Simulation", + "definition": "nomad_simulations.schema_packages.physical_property.PhysicalProperty.is_derived", + "path_archive": "data.outputs.0.electronic_dos.0.is_derived", + "bool_value": false + }, + { + "id": "data.outputs.electronic_band_structures.n_bands#nomad_simulations.schema_packages.general.Simulation", + "definition": "nomad_simulations.schema_packages.properties.band_structure.BaseElectronicEigenvalues.n_bands", + "path_archive": "data.outputs.0.electronic_band_structures.0.n_bands", + "int_value": 1 + }, + { + "id": "data.outputs.electronic_band_structures.name#nomad_simulations.schema_packages.general.Simulation", + "definition": "nomad_simulations.schema_packages.physical_property.PhysicalProperty.name", + "path_archive": "data.outputs.0.electronic_band_structures.0.name", + "str_value": "ElectronicBandStructure" + }, + { + "id": "data.outputs.electronic_band_structures.variables.name#nomad_simulations.schema_packages.general.Simulation", + "definition": "nomad_simulations.schema_packages.variables.Variables.name", + "path_archive": "data.outputs.0.electronic_band_structures.0.variables.0.name", + "str_value": "KLinePath" + }, + { + "id": "data.outputs.electronic_band_structures.variables.n_points#nomad_simulations.schema_packages.general.Simulation", + "definition": "nomad_simulations.schema_packages.variables.Variables.n_points", + "path_archive": "data.outputs.0.electronic_band_structures.0.variables.0.n_points", + "int_value": 371 + }, + { + "id": "data.outputs.electronic_band_structures.is_derived#nomad_simulations.schema_packages.general.Simulation", + "definition": "nomad_simulations.schema_packages.physical_property.PhysicalProperty.is_derived", + "path_archive": "data.outputs.0.electronic_band_structures.0.is_derived", + "bool_value": false + } + ] + }, + "results": { + "properties": {}, + "eln": { + "sections": [ + "AtomsState", + "AtomsState", + "OrbitalsState", + "AtomsState", + "AtomsState", + "AtomsState", + "AtomsState", + "AtomsState", + "ModelSystem", + "ModelSystem" + ] + } + } +} \ No newline at end of file diff --git a/pyproject.toml b/pyproject.toml index aae023d..f137894 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -131,8 +131,8 @@ where = ["src"] write_to = "src/nomad_parser_wannier90/_version.py" [project.entry-points.'nomad.plugin'] -nomad_parser_wannier90_plugin = "nomad_parser_wannier90.parsers:nomad_parser_wannier90_plugin" -nomad_parser_wannier90_schema = "nomad_parser_wannier90.schema_packages:nomad_parser_wannier90_schema" +nomad_parser_wannier90_plugin = "nomad_parser_wannier90.parsers:parser_entry_point" +nomad_parser_wannier90_schema = "nomad_parser_wannier90.schema_packages:schema_package_entry_point" [tool.cruft] diff --git a/src/nomad_parser_wannier90/parsers/__init__.py b/src/nomad_parser_wannier90/parsers/__init__.py index f9e2db5..217f990 100644 --- a/src/nomad_parser_wannier90/parsers/__init__.py +++ b/src/nomad_parser_wannier90/parsers/__init__.py @@ -22,7 +22,7 @@ def load(self): return MatchingParserInterface(**self.dict()) -nomad_parser_wannier90_plugin = SimulationParserEntryPoint( +parser_entry_point = SimulationParserEntryPoint( name='parsers/wannier90', aliases=['parsers/wannier90'], description='Entry point for the Wannier90 parser.', diff --git a/src/nomad_parser_wannier90/parsers/parser.py b/src/nomad_parser_wannier90/parsers/parser.py index 4915f5f..180901b 100644 --- a/src/nomad_parser_wannier90/parsers/parser.py +++ b/src/nomad_parser_wannier90/parsers/parser.py @@ -41,7 +41,7 @@ re_n = r'[\n\r]' configuration = config.get_plugin_entry_point( - 'nomad_parser_wannier90.parsers:nomad_parser_wannier90_plugin' + 'nomad_parser_wannier90.parsers:parser_entry_point' ) diff --git a/src/nomad_parser_wannier90/schema_packages/__init__.py b/src/nomad_parser_wannier90/schema_packages/__init__.py index 88c04b5..c69caef 100644 --- a/src/nomad_parser_wannier90/schema_packages/__init__.py +++ b/src/nomad_parser_wannier90/schema_packages/__init__.py @@ -11,7 +11,7 @@ def load(self): return m_package -nomad_parser_wannier90_schema = Wannier90SchemaPackageEntryPoint( +schema_package_entry_point = Wannier90SchemaPackageEntryPoint( name='Wannier90SchemaPackage', description='Entry point for the Wannier90 code-specific schema.', ) diff --git a/src/nomad_parser_wannier90/schema_packages/package.py b/src/nomad_parser_wannier90/schema_packages/package.py index 07a7b0d..89331a1 100644 --- a/src/nomad_parser_wannier90/schema_packages/package.py +++ b/src/nomad_parser_wannier90/schema_packages/package.py @@ -2,7 +2,7 @@ from nomad.metainfo import SchemaPackage configuration = config.get_plugin_entry_point( - 'nomad_parser_wannier90.schema_packages:nomad_parser_wannier90_schema' + 'nomad_parser_wannier90.schema_packages:schema_package_entry_point' ) m_package = SchemaPackage()