nomad-parser-plugins-workflow 1.0__py3-none-any.whl

workflowparsers/atomate/metainfo/__init__.py

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+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD.
+# See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+from . import atomate

workflowparsers/atomate/metainfo/atomate.py

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+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD.
+# See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+import numpy as np  # pylint: disable=unused-import
+import typing  # pylint: disable=unused-import
+from nomad.metainfo import (  # pylint: disable=unused-import
+    MSection,
+    MCategory,
+    Category,
+    Package,
+    Quantity,
+    Section,
+    SubSection,
+    SectionProxy,
+    Reference,
+)
+
+import runschema.run  # pylint: disable=unused-import
+import runschema.calculation  # pylint: disable=unused-import
+import runschema.method  # pylint: disable=unused-import
+import runschema.system  # pylint: disable=unused-import
+
+
+m_package = Package()
+
+
+class CalcTypes(MSection):
+    m_def = Section(validate=False)
+
+    x_mp_label = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_value = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+
+class Origins(MSection):
+    m_def = Section(validate=False)
+
+    x_mp_name = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_task_id = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_last_updated = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+
+class Run(runschema.run.Run):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_mp_emmet_version = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_pymatgen_version = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_build_date = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_cif = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_n_tags = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_tags = Quantity(
+        type=str,
+        shape=['x_mp_n_tags'],
+        description="""
+        """,
+    )
+
+    x_mp_material_id = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_deprecated = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_n_tasks = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_task_ids = Quantity(
+        type=str,
+        shape=['x_mp_n_tasks'],
+        description="""
+        """,
+    )
+
+    x_mp_icsd_id = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_icsd_ids = Quantity(
+        type=np.int32,
+        shape=['x_mp_n_tasks'],
+        description="""
+        """,
+    )
+
+    x_mp_last_updated = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_created_at = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_calc_types = SubSection(sub_section=CalcTypes.m_def, repeats=True)
+
+    x_mp_origins = SubSection(sub_section=Origins.m_def, repeats=True)
+
+
+class Composition(MSection):
+    m_def = Section(validate=False)
+
+    x_mp_label = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_value = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+
+class Symmetry(MSection):
+    m_def = Section(validate=False)
+
+    x_mp_symprec = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_version = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_source = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_symbol = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_number = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_point_group = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_crystal_system = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_hall = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+
+class System(runschema.system.System):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_mp_formula_anonymous = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_oxide_type = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_chemsys = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_formula_pretty = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_volume = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_density = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_density_atomic = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_nelements = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_elements = Quantity(
+        type=str,
+        shape=['x_mp_nelements'],
+        description="""
+        """,
+    )
+
+    x_mp_nsites = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_symmetry = SubSection(sub_section=Symmetry.m_def, repeats=True)
+
+    x_mp_composition = SubSection(sub_section=Composition.m_def, repeats=True)
+
+    x_mp_composition_reduced = SubSection(sub_section=Composition.m_def, repeats=True)
+
+
+class Hubbard(MSection):
+    m_def = Section(validate=False)
+
+    x_mp_element = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_hubbard = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+
+class Method(runschema.method.Method):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_mp_is_compatible = Quantity(
+        type=bool,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_is_hubbard = Quantity(
+        type=bool,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_mp_hubbards = SubSection(sub_section=Hubbard.m_def, repeats=True)
+
+
+class Calculation(runschema.calculation.Calculation):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_mp_uncorrected_energy_per_atom = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )