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28 add md relevant outputs bm #42

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init
jrudz committed Apr 2, 2024
commit b0ab9380a551d08d078637bbc68c6ceb61513909
47 changes: 47 additions & 0 deletions src/nomad_simulations/outputs_MD_temp.py
Original file line number Diff line number Diff line change
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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.
#
#
# 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 re
import numpy as np

from nomad.units import ureg
from nomad.datamodel.data import ArchiveSection
from nomad.metainfo import Quantity, SubSection, SectionProxy, MEnum

from outputs import Outputs