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()