Commits (1)
......@@ -131,23 +131,5 @@ class section_single_configuration_calculation(public.section_single_configurati
''',
a_legacy=LegacyDefinition(name='x_dftbp_force_max_mov'))
energy_total = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
-
''',
categories=[public.energy_value, public.energy_component, public.energy_total_potential],
a_legacy=LegacyDefinition(name='energy_total'))
energy_free = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
-
''',
categories=[public.energy_value, public.energy_component, public.energy_total_potential],
a_legacy=LegacyDefinition(name='energy_free'))
m_package.__init_metainfo__()
# Copyright 2016-2018 Fawzi Mohamed, Adriel Domínguez
#
# 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, os, os.path
baseDir = os.path.dirname(os.path.abspath(__file__))
commonDir = os.path.normpath(os.path.join(baseDir,"../../../../python-common/common/python"))
if not commonDir in sys.path:
sys.path.insert(0, commonDir)