def test_run_failure(self): custom_args = {"vdw_cutoff": 17.0 * u.angstrom} with temporary_directory() as tmp_dir: with temporary_cd(tmp_dir): with pytest.raises(CassandraRuntimeError, match=r"Cassandra exited with"): ex.run_nvt(**custom_args)
def test_run_nvt_custom_mixing(self): mixing_dict = {"opls_138_s1 opls_140_s1": "1.0 1.0"} custom_args = { "mixing_rule": "custom", "custom_mixing_dict": mixing_dict, } with temporary_directory() as tmp_dir: with temporary_cd(tmp_dir): ex.run_nvt(**custom_args) log_files = sorted(glob.glob("./mosdef_cassandra*.log"), key=os.path.getmtime) log_file = log_files[-1] log_data = [] save_data = False with open(log_file) as log: for line in log: if "CASSANDRA STANDARD" in line: save_data = True if save_data: log_data.append(line) completed = False for line in log_data: if "Cassandra simulation complete" in line: completed = True assert completed
def test_run_nvt(self): with temporary_directory() as tmp_dir: with temporary_cd(tmp_dir): ex.run_nvt() log_files = sorted(glob.glob("./mosdef_cassandra*.log"), key=os.path.getmtime) log_file = log_files[-1] log_data = [] save_data = False with open(log_file) as log: for line in log: if "CASSANDRA STANDARD" in line: save_data = True if save_data == True: log_data.append(line) completed = False for line in log_data: if "Cassandra simulation complete" in line: completed = True assert completed