Parsing of magres files

electronicparsers/magres/__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 .parser import MagresParser

electronicparsers/magres/__main__.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 sys
+import json
+import logging
+
+from nomad.utils import configure_logging
+from nomad.datamodel import EntryArchive
+from electronicparsers.magres import MagresParser
+
+if __name__ == "__main__":
+    configure_logging(console_log_level=logging.DEBUG)
+    archive = EntryArchive()
+    MagresParser().parse(sys.argv[1], archive, logging)
+    json.dump(archive.m_to_dict(), sys.stdout, indent=2)

electronicparsers/magres/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 nomad.metainfo import Environment
+
+from . import magres
+
+m_env = Environment()
+m_env.m_add_sub_section(Environment.packages, magres.m_package)

electronicparsers/magres/metainfo/magres.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
+)
+
+
+m_package = Package()

electronicparsers/magres/nomad_plugin.yaml

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+code_category: Atomistic code
+code_homepage: https://www.ccpnc.ac.uk/docs/magres
+code_name: magres
+metadata:
+  codeCategory: Atomistic code
+  codeLabel: magres
+  codeLabelStyle: all in lower case
+  codeName: magres
+  codeUrl: https://www.ccpnc.ac.uk/docs/magres
+  parserDirName: dependencies/electronic/electronicparsers/magres/
+  parserGitUrl: https://github.com/nomad-coe/electronic-parsers.git
+  preamble: ''
+  status: production
+  tableOfFiles: ''
+name: parsers/magres
+parser_class_name: electronicparsers.magres.parser.MagresParser
+python_package: electronicparsers.magres
+plugin_source_code_url: https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/magres