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# -*- coding: utf-8 -*-
#
# Copyright (c) 2023, the cclib development team
#
# This file is part of cclib (http://cclib.github.io) and is distributed under
# the terms of the BSD 3-Clause License.
"""Test Born-Oppenheimer molecular dynamics (BOMD) logfiles in cclib."""
import os
import unittest
__filedir__ = os.path.realpath(os.path.dirname(__file__))
class GenericBOMDTest(unittest.TestCase):
"""Generic Born-Oppenheimer molecular dynamics unittest"""
# To calculate the initial set of forces/velocities, programs
# first converge the energy at the input geometry, so there is
# always one more geometry/energy than MD step.
nsteps = 35
nenergies = 36
def testdimscfenergies(self):
"""Are the number of parsed energies consistent with the number of MD
steps?
"""
assert self.data.scfenergies.shape == (self.nenergies, )
def testdimatomcoords(self):
"""Are the number of parsed geometries consistent with the number of
MD steps?
"""
assert self.data.atomcoords.shape == (self.nenergies, 20, 3)
def testdimtime(self):
"""Are the number of time points consistent with the number of MD
steps?
"""
assert self.data.time.shape == (self.nsteps, )
class GaussianBOMDTest(GenericBOMDTest):
"""Customized Born-Oppenheimer molecular dynamics unittest"""
# This may have something to do with our corrections for
# extrapolation step rejection.
nenergies = 35
if __name__=="__main__":
import sys
sys.path.append(os.path.join(__filedir__, ".."))
from test_data import DataSuite
suite = DataSuite(['BOMD'])
suite.testall()
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