conftest.py 2.3 KB
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# Copyright 2018 Markus Scheidgen
#
# 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 pytest

from nomad.parsing import LocalBackend
from nomad.normalizing import normalizers
from nomad.metainfo.encyclopedia import Encyclopedia

from tests.test_parsing import parsed_vasp_example  # pylint: disable=unused-import
from tests.test_parsing import parsed_template_example  # pylint: disable=unused-import
from tests.test_parsing import parsed_example  # pylint: disable=unused-import
from tests.test_parsing import parse_file


def run_normalize(backend: LocalBackend) -> LocalBackend:
    status, _ = backend.status

    assert status == 'ParseSuccess'

    for normalizer_class in normalizers:
        normalizer = normalizer_class(backend)
        normalizer.normalize()
    return backend


@pytest.fixture
def normalized_vasp_example(parsed_vasp_example: LocalBackend) -> LocalBackend:
    return run_normalize(parsed_vasp_example)


@pytest.fixture
def normalized_example(parsed_example: LocalBackend) -> LocalBackend:
    return run_normalize(parsed_example)


@pytest.fixture
def normalized_template_example(parsed_template_example) -> LocalBackend:
    return run_normalize(parsed_template_example)


@pytest.fixture
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def geometry_optimization() -> Encyclopedia:
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    parser_name = "parsers/template"
    filepath = "tests/data/normalizers/fcc_crystal_structure.json"
    backend = parse_file((parser_name, filepath))
    backend = run_normalize(backend)
    enc = backend.get_mi2_section(Encyclopedia.m_def)
    return enc
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@pytest.fixture
def molecular_dynamics() -> Encyclopedia:
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    parser_name = "parsers/cp2k"
    filepath = "tests/data/normalizers/encyclopedia/cp2k_bulk_md/si_md.out"
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    backend = parse_file((parser_name, filepath))
    backend = run_normalize(backend)
    enc = backend.get_mi2_section(Encyclopedia.m_def)
    return enc