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

workflowparsers/elastic/metainfo/elastic.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 x_elastic_section_strain_diagrams(MSection):
+    """
+    section collecting the data of the strain diagrams
+    """
+
+    m_def = Section(validate=False)
+
+    x_elastic_strain_diagram_values = Quantity(
+        type=np.float64,
+        shape=[
+            'x_elastic_number_of_deformations',
+            'x_elastic_strain_diagram_number_of_eta',
+        ],
+        description="""
+        Values of the energy(units:J)/d2E(units:Pa)/cross-validation (depending on the
+        value of x_elastic_strain_diagram_type)
+        """,
+    )
+
+    x_elastic_strain_diagram_eta_values = Quantity(
+        type=np.float64,
+        shape=[
+            'x_elastic_number_of_deformations',
+            'x_elastic_strain_diagram_number_of_eta',
+        ],
+        description="""
+        eta values used the strain diagrams
+        """,
+    )
+
+    x_elastic_strain_diagram_number_of_eta = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        Number of strain values used in the strain diagram
+        """,
+    )
+
+    x_elastic_strain_diagram_type = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        Kind of strain diagram. Possible values are: energy; cross-validation (cross-
+        validation error); d2E (second derivative of the energy wrt the strain)
+        """,
+    )
+
+    x_elastic_strain_diagram_polynomial_fit_order = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        Order of the polynomial fit
+        """,
+    )
+
+
+class x_elastic_section_fitting_parameters(MSection):
+    """
+    section collecting the fitting parameters used to calculate the elastic constants
+    """
+
+    m_def = Section(validate=False)
+
+    x_elastic_fitting_parameters_eta = Quantity(
+        type=np.float64,
+        shape=['x_elastic_number_of_deformations'],
+        description="""
+        eta values used to calculate the elastic constants
+        """,
+    )
+
+    x_elastic_fitting_parameters_polynomial_order = Quantity(
+        type=np.int32,
+        shape=['x_elastic_number_of_deformations'],
+        description="""
+        polynomial order used to fit the Energy vs. volume curve and to calculate the
+        elastic constants
+        """,
+    )
+
+
+class Method(runschema.method.Method):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    #     x_elastic_elastic_constant_order = Quantity(
+    #         type=np.int32,
+    #         shape=[],
+    #         description='''
+    #         Order of the elastic constant
+    #         ''',
+    #         a_legacy=LegacyDefinition(name='x_elastic_elastic_constant_order'))
+
+    #     x_elastic_number_of_deformations = Quantity(
+    #         type=np.int32,
+    #         shape=[],
+    #         description='''
+    #         number of deformed structures equally spaced in strain, which are generated
+    #         between the maximum negative strain and the maximum positive one
+    #         ''',
+    #         a_legacy=LegacyDefinition(name='x_elastic_number_of_deformations'))
+
+    #     x_elastic_deformation_types = Quantity(
+    #         type=np.int32,
+    #         shape=['x_elastic_number_of_deformations', 6],
+    #         description='''
+    #         deformation types
+    #         ''',
+    #         a_legacy=LegacyDefinition(name='x_elastic_deformation_types'))
+
+    #     x_elastic_calculation_method = Quantity(
+    #         type=str,
+    #         shape=[],
+    #         description='''
+    #         Method of calculation
+    #         ''',
+    #         a_legacy=LegacyDefinition(name='x_elastic_calculation_method'))
+
+    #     x_elastic_code = Quantity(
+    #         type=str,
+    #         shape=[],
+    #         description='''
+    #         Code used for the calculation of the elastic constants
+    #         ''',
+    #         a_legacy=LegacyDefinition(name='x_elastic_code'))
+
+    #     x_elastic_max_lagrangian_strain = Quantity(
+    #         type=np.float64,
+    #         shape=[],
+    #         description='''
+    #         Maximum lagrangian strain used to calculate the elastic constants
+    #         ''',
+    #         a_legacy=LegacyDefinition(name='x_elastic_max_lagrangian_strain'))
+
+    #     x_elastic_number_of_distorted_structures = Quantity(
+    #         type=np.int32,
+    #         shape=[],
+    #         description='''
+    #         Number of distorted structures used to calculate the elastic constants
+    #         ''',
+    #         a_legacy=LegacyDefinition(name='x_elastic_number_of_distorted_structures'))
+
+    x_elastic_section_fitting_parameters = SubSection(
+        sub_section=SectionProxy('x_elastic_section_fitting_parameters'), repeats=True
+    )
+
+
+# class section_single_configuration_calculation(public.section_single_configuration_calculation):
+
+#     m_def = Section(validate=False, extends_base_section=True)
+
+#     x_elastic_2nd_order_constants_notation_matrix = Quantity(
+#         type=np.int32,
+#         shape=[6, 6],
+#         description='''
+#         Symmetry of the second-order elastic constant matrix in Voigt notation
+#         ''',
+#         a_legacy=LegacyDefinition(name='x_elastic_2nd_order_constants_notation_matrix'))
+
+#     x_elastic_2nd_order_constants_matrix = Quantity(
+#         type=np.float64,
+#         shape=[6, 6],
+#         unit='pascal',
+#         description='''
+#         2nd order elastic constant (stiffness) matrix in GPa
+#         ''',
+#         a_legacy=LegacyDefinition(name='x_elastic_2nd_order_constants_matrix'))
+
+#     x_elastic_3rd_order_constants_matrix = Quantity(
+#         type=np.float64,
+#         shape=[6, 6, 6],
+#         unit='pascal',
+#         description='''
+#         3rd order elastic constant (stiffness) matrix in GPa
+#         ''',
+#         a_legacy=LegacyDefinition(name='x_elastic_3rd_order_constants_matrix'))
+
+#     x_elastic_2nd_order_constants_compliance_matrix = Quantity(
+#         type=np.float64,
+#         shape=[6, 6],
+#         unit='1 / pascal',
+#         description='''
+#         Elastic compliance matrix in 1/GPa
+#         ''',
+#         a_legacy=LegacyDefinition(name='x_elastic_2nd_order_constants_compliance_matrix'))
+
+#     x_elastic_Voigt_bulk_modulus = Quantity(
+#         type=np.float64,
+#         shape=[],
+#         unit='pascal',
+#         description='''
+#         Voigt bulk modulus
+#         ''',
+#         a_legacy=LegacyDefinition(name='x_elastic_Voigt_bulk_modulus'))
+
+#     x_elastic_Voigt_shear_modulus = Quantity(
+#         type=np.float64,
+#         shape=[],
+#         unit='pascal',
+#         description='''
+#         Voigt shear modulus
+#         ''',
+#         a_legacy=LegacyDefinition(name='x_elastic_Voigt_shear_modulus'))
+
+#     x_elastic_Reuss_bulk_modulus = Quantity(
+#         type=np.float64,
+#         shape=[],
+#         unit='pascal',
+#         description='''
+#         Reuss bulk modulus
+#         ''',
+#         a_legacy=LegacyDefinition(name='x_elastic_Reuss_bulk_modulus'))
+
+#     x_elastic_Reuss_shear_modulus = Quantity(
+#         type=np.float64,
+#         shape=[],
+#         unit='pascal',
+#         description='''
+#         Reuss shear modulus
+#         ''',
+#         a_legacy=LegacyDefinition(name='x_elastic_Reuss_shear_modulus'))
+
+#     x_elastic_Hill_bulk_modulus = Quantity(
+#         type=np.float64,
+#         shape=[],
+#         unit='pascal',
+#         description='''
+#         Hill bulk modulus
+#         ''',
+#         a_legacy=LegacyDefinition(name='x_elastic_Hill_bulk_modulus'))
+
+#     x_elastic_Hill_shear_modulus = Quantity(
+#         type=np.float64,
+#         shape=[],
+#         unit='pascal',
+#         description='''
+#         Hill shear modulus
+#         ''',
+#         a_legacy=LegacyDefinition(name='x_elastic_Hill_shear_modulus'))
+
+#     x_elastic_Voigt_Young_modulus = Quantity(
+#         type=np.float64,
+#         shape=[],
+#         unit='pascal',
+#         description='''
+#         Voigt Young modulus
+#         ''',
+#         a_legacy=LegacyDefinition(name='x_elastic_Voigt_Young_modulus'))
+
+#     x_elastic_Voigt_Poisson_ratio = Quantity(
+#         type=np.float64,
+#         shape=[],
+#         description='''
+#         Voigt Poisson ratio
+#         ''',
+#         a_legacy=LegacyDefinition(name='x_elastic_Voigt_Poisson_ratio'))
+
+#     x_elastic_Reuss_Young_modulus = Quantity(
+#         type=np.float64,
+#         shape=[],
+#         unit='pascal',
+#         description='''
+#         Reuss Young modulus
+#         ''',
+#         a_legacy=LegacyDefinition(name='x_elastic_Reuss_Young_modulus'))
+
+#     x_elastic_Reuss_Poisson_ratio = Quantity(
+#         type=np.float64,
+#         shape=[],
+#         description='''
+#         Reuss Poisson ratio
+#         ''',
+#         a_legacy=LegacyDefinition(name='x_elastic_Reuss_Poisson_ratio'))
+
+#     x_elastic_Hill_Young_modulus = Quantity(
+#         type=np.float64,
+#         shape=[],
+#         unit='pascal',
+#         description='''
+#         Hill Young modulus
+#         ''',
+#         a_legacy=LegacyDefinition(name='x_elastic_Hill_Young_modulus'))
+
+#     x_elastic_Hill_Poisson_ratio = Quantity(
+#         type=np.float64,
+#         shape=[],
+#         description='''
+#         Hill Poisson ratio
+#         ''',
+#         a_legacy=LegacyDefinition(name='x_elastic_Hill_Poisson_ratio'))
+
+#     x_elastic_eigenvalues = Quantity(
+#         type=np.float64,
+#         shape=[6],
+#         unit='pascal',
+#         description='''
+#         Eigemvalues of the stiffness matrix
+#         ''',
+#         a_legacy=LegacyDefinition(name='x_elastic_eigenvalues'))
+
+#     x_elastic_section_strain_diagrams = SubSection(
+#         sub_section=SectionProxy('x_elastic_section_strain_diagrams'),
+#         repeats=True,
+#         a_legacy=LegacyDefinition(name='x_elastic_section_strain_diagrams'))
+
+
+class System(runschema.system.System):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_elastic_space_group_number = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        Space-group number of the system
+        """,
+    )
+
+    x_elastic_unit_cell_volume = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='m ** 3',
+        description="""
+        Volume of the equilibrium unit cell
+        """,
+    )