def tearDownModule():
cp2k.finalize()
"""
def sample_run(input_file_path):
with cp2k.ForceEnvironment(input_file_path, "/dev/null") as fenv:
print("potential energy: {:e}".format(fenv.potential_energy))
print("calculating energy..")
fenv.calc_energy()
print(".. done!")
print("potential energy: {:e}".format(fenv.potential_energy))
print("positions:")
pos = fenv.positions
print(pos)
print("zeroify positions..")
fenv.positions = np.zeros(pos.shape)
print("positions:")
print(fenv.positions)
if __name__ == "__main__":
cp2k.init()
tempfile = NamedTemporaryFile(mode="w+")
tempfile.write(TEST_FILE_CONTENT)
tempfile.flush()
sample_run(tempfile.name)
cp2k.finalize()