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

workflowparsers/quantum_espresso_phonon/metainfo/quantum_espresso_phonon.py

@@ -0,0 +1,389 @@
+#
+# 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
+
+from nomad.metainfo import (  # pylint: disable=unused-import
+    MSection,
+    MCategory,
+    Category,
+    Package,
+    Quantity,
+    Section,
+    SubSection,
+    SectionProxy,
+    Reference,
+    JSON,
+)
+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_qe_phonon_n_parallel(MSection):
+    m_def = Section(validate=False)
+
+    x_qe_phonon_n_parallel_min = Quantity(
+        type=np.float64,
+        shape=[3],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_n_parallel_max = Quantity(
+        type=np.float64,
+        shape=[3],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_n_parallel_sum = Quantity(
+        type=np.float64,
+        shape=[3],
+        description="""
+        """,
+    )
+
+
+class Method(runschema.method.Method):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_qe_phonon_kinetic_energy_cutoff = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='joule',
+        description="""
+        """,
+    )
+
+    x_qe_phonon_charge_density_cutoff = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='joule',
+        description="""
+        """,
+    )
+
+    x_qe_phonon_convergence_threshold = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_beta = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_exchange_correlation = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_n_kohn_sham_states = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_parameters = Quantity(
+        type=JSON,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_fft_g_cutoff = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_fft_g_vectors = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_fft_grid = Quantity(
+        type=np.int32,
+        shape=[3],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_smooth_g_cutoff = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_smooth_g_vectors = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_smooth_grid = Quantity(
+        type=np.int32,
+        shape=[3],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_n_kpoints = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_alpha_ewald = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_negative_rho = Quantity(
+        type=np.float64,
+        shape=[2],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_n_parallel_sticks = SubSection(sub_section=x_qe_phonon_n_parallel.m_def)
+
+    x_qe_phonon_n_parallel_g_vectors = SubSection(
+        sub_section=x_qe_phonon_n_parallel.m_def
+    )
+
+
+class System(runschema.system.System):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_qe_phonon_bravais_lattice_index = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_lattice_parameter = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='m',
+        description="""
+        """,
+    )
+
+    x_qe_phonon_unit_cell_volume = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='m ** 3',
+        description="""
+        """,
+    )
+
+    x_qe_phonon_n_atoms_cell = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_n_atomic_sites = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_point_group = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+
+class x_qe_phonon_scf_iteration(MSection):
+    m_def = Section(validate=False)
+
+    x_qe_phonon_fermi_energy_shift = Quantity(
+        type=np.float64,
+        shape=['*', '*'],
+        unit='joule',
+        description="""
+        """,
+    )
+
+    x_qe_phonon_iter = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_time = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='s',
+        description="""
+        """,
+    )
+
+    x_qe_phonon_total_cpu_time = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='s',
+        description="""
+        """,
+    )
+
+    x_qe_phonon_threshold = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_alpha_mix = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_ddv_scf_2 = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+
+class x_qe_phonon_representation(MSection):
+    m_def = Section(validate=False)
+
+    x_qe_phonon_number = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_converged = Quantity(
+        type=bool,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_modes = Quantity(
+        type=np.int32,
+        shape=['*'],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_scf_iteration = SubSection(
+        sub_section=x_qe_phonon_scf_iteration.m_def, repeats=True
+    )
+
+
+class Calculation(runschema.calculation.Calculation):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_qe_phonon_representation = SubSection(
+        sub_section=x_qe_phonon_representation.m_def
+    )
+
+
+class AtomParameters(runschema.method.AtomParameters):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_qe_phonon_file = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_md5_check_sum = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_type = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_n_radial_grid_points = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_n_beta_functions = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_l = Quantity(
+        type=np.int32,
+        shape=['x_qe_phonon_n_beta_functions'],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_n_q_coefficients = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_phonon_l = Quantity(
+        type=np.float64,
+        shape=['x_qe_phonon_n_q_coefficients'],
+        description="""
+        """,
+    )