Commits (1)
import sys
from nomad.metainfo import Environment
from nomad.metainfo.legacy import LegacyMetainfoEnvironment
import cp2kparser.metainfo.cp2k
import cp2kparser.metainfo.cp2k_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['cp2kparser.metainfo.cp2k'].m_package) # type: ignore
m_env.m_add_sub_section(Environment.packages, sys.modules['cp2kparser.metainfo.cp2k_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 2015-2018 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.
......@@ -637,7 +637,7 @@ class CP2KCommonParser(CommonParser):
# If anything found, push the results to the correct section
if len(force_array) != 0:
# self.cache_service["atom_forces"] = force_array
self.backend.addArrayValues("x_cp2k_atom_forces", force_array, unit="forceAu")
self.backend.addArrayValues("x_cp2k_atom_forces", force_array, unit="hartree / bohr")
def adHoc_stress_tensor(self, parser):
"""Used to extract the stress tensor printed at the end of a
......
# Copyright 2015-2018 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.
......@@ -36,7 +36,7 @@ class CP2KSinglePointForceParser(AbstractBaseParser):
continue
elif line.startswith(" SUM"):
forces = np.array(forces)
self.backend.addArrayValues("atom_forces", forces, unit="forceAu")
self.backend.addArrayValues("atom_forces", forces, unit="hartree / bohr")
break
elif start:
components = [float(comp) for comp in line.split()[-3:]]
......
......@@ -160,7 +160,7 @@ class TestForceFiles(unittest.TestCase):
[-0.00000001, -0.00000001, -0.00000001],
[-0.00000001, -0.00000001, -0.00000001],
]),
"forceAu"
"hartree / bohr"
)
self.assertTrue(np.array_equal(result, expected_result))
......@@ -519,7 +519,7 @@ class TestEnergyForce(unittest.TestCase):
[-0.00000001, -0.00000001, -0.00000001],
[-0.00000001, -0.00000001, -0.00000001],
]),
"forceAu"
"hartree / bohr"
)
self.assertTrue(np.array_equal(result, expected_result))
......