def testValidGromacsVersionsAccepted(self):
for opt in _SUPPORTED_GMX_VERSIONS:
checkArgs(
parseArgs([
"generate", "--gmx_version", opt, "--cpu_ids", 0,
"--gpu_ids", 0, "--run_file", "test.sh"
]))
def gromax():
logger: logging.Logger = logging.getLogger("gromax")
parsed_args: argparse.Namespace = parseArgs(sys.argv[1:])
_setLoggingLevel(logger, parsed_args.log_level)
checkArgs(parsed_args)
logger.info("Executing gromax.")
workflow: Callable[[argparse.Namespace],
None] = _selectWorkflow(parsed_args)
workflow(parsed_args)
sys.exit(0)
def testInvalidGromacsVersionCaught(self):
args = ["generate", "--gmx_version", "2015"]
with self.assertRaises(SystemExit):
checkArgs(parseArgs(args))
def testBothGpuOptionsSelected(self):
self.args.extend(
["--cpu_ids", "0", "--gpu_ids", "0", "--num_gpus", "4"])
with self.assertRaises(SystemExit) as sysexit:
checkArgs(parseArgs(self.args))
self.assertGreater(sysexit.exception.code, 0)
def testNeitherGpuOptionSelected(self):
self.args.extend(["--cpu_ids", "0"])
with self.assertRaises(SystemExit) as sysexit:
checkArgs(parseArgs(self.args))
self.assertGreater(sysexit.exception.code, 0)
def testInvalidModeCaught(self):
with self.assertRaises(SystemExit) as sysexit:
checkArgs(parseArgs(["some_command"]))
self.assertGreater(sysexit.exception.code, 0)