Commits (1)
import sys
from nomad.metainfo import Environment
from nomad.metainfo.legacy import LegacyMetainfoEnvironment
import cpmdparser.metainfo.cpmd
import cpmdparser.metainfo.cpmd_general
import nomad.datamodel.metainfo.common
import nomad.datamodel.metainfo.public
import nomad.datamodel.metainfo.general
m_env = LegacyMetainfoEnvironment()
m_env.m_add_sub_section(Environment.packages, sys.modules['cpmdparser.metainfo.cpmd'].m_package) # type: ignore
m_env.m_add_sub_section(Environment.packages, sys.modules['cpmdparser.metainfo.cpmd_general'].m_package) # type: ignore
m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.common'].m_package) # type: ignore
m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.public'].m_package) # type: ignore
m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.general'].m_package) # type: ignore
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# Copyright 2016-2018 Lauri Himanen, Fawzi Mohamed, Ankit Kariryaa
#
#
# 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.
......@@ -208,7 +208,7 @@ class CPMDMDParser(MainHierarchicalParser):
self.backend.addArrayValues("atom_velocities", velocities, unit="bohr/(hbar/hartree)")
forces = values[:, 7:10]
self.backend.addArrayValues("atom_forces", forces, unit="forceAu")
self.backend.addArrayValues("atom_forces", forces, unit="hartree / bohr")
if trajec_file_iterator is None:
pos = values[:, 1:4]
......
# Copyright 2016-2018 Lauri Himanen, Fawzi Mohamed, Ankit Kariryaa
#
#
# 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.
......@@ -474,14 +474,14 @@ class TestMD(unittest.TestCase):
[0.15293653991241, -0.00036559789218, -0.00039617900820],
[-0.15293653991238, 0.00036559789217, 0.00039617900820],
]),
"forceAu"
"hartree / bohr"
)
expected_end = convert_unit(
np.array([
[-0.03595092814462, -0.00079338139843, -0.00085974499854],
[0.03595092814462, 0.00079338139843, 0.00085974499854],
]),
"forceAu"
"hartree / bohr"
)
self.assertTrue(np.array_equal(result[0, :], expected_start))
......