"""The top-level module ManipulateAggregates.
Please refer to the submodules' documentations for more details.
Submodules:
- collection:
read and write several file formats used in computational chemistry,
control OpenGL from Python energyscan: estimate energetically
favourable aggregate (dimers and higher ones) geometries in a
three-step procedure
- aggregate:
manipulate (internal) degrees of freedom of molecules and aggregates
and visualize distributions of electrostatic potentials and electron
densities
- orbitalcharacter:
compute electrostatic potentials and electron densities from quantum
chemical orbitals
"""
# This file is part of ManipulateAggregates.
#
# Copyright (C) 2016 by Torsten Sachse
#
# ManipulateAggregates is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# ManipulateAggregates is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with ManipulateAggregates. If not, see <http://www.gnu.org/licenses/>.
from __future__ import absolute_import
from __future__ import division
from __future__ import print_function
import sys, os, logging
logfile = os.getenv("MALOGFILE", None)
loglevel = getattr(logging, os.getenv("MALOGLEVEL", "WARNING").upper())
logging.basicConfig(filename=logfile, level=loglevel)
logger = logging.getLogger(__name__)
if logfile is None:
logger.info(
"Set the environment variable MALOGFILE to log errors to a file of that name."
)
[docs]def get_data_dir():
"""Get the path to the data directory of this package"""
package_dir = os.path.dirname(os.path.realpath(__file__))
data_dir = os.path.join(package_dir, "data")
return data_dir
from . import collection
from . import energyscan
from . import aggregate
from . import orbitalcharacter