def _executeGenerateWorkflow(args: argparse.Namespace) -> None:
logger: logging.Logger = logging.getLogger("gromax")
logger.info("Generating run options.")
# Assign hardware config
cpu_ids: List[int] = parseIDString(args.cpu_ids)
logger.info("CPU IDs: {}".format(cpu_ids))
num_cpus: int = len(cpu_ids)
if num_cpus % 2 == 1:
logger.warning(
"Detected an odd number of CPU IDs ({}), this is atypical.".format(
num_cpus))
gpu_ids: List[int] = parseIDString(args.gpu_ids)
logger.info("GPU IDs: {}".format(gpu_ids))
num_gpus: int = len(gpu_ids)
modval: int = num_cpus % num_gpus
if modval != 0:
logger.warning(
"Number of CPUs({}) is not divisible by the number of GPUs({}), will only use {} CPUs."
.format(num_cpus, num_gpus, num_cpus - modval))
cpu_ids = cpu_ids[:-modval]
hw_config: HardwareConfig = HardwareConfig(cpu_ids=cpu_ids,
gpu_ids=gpu_ids)
generate_options: GenerateOptions = _populateGenerateOptions(args)
if args.single_sim_only:
config_splits: List[List[HardwareConfig]] = [[hw_config]]
else:
config_splits: List[List[HardwareConfig]] = generateConfigSplitOptions(
hw_config, max_sims_per_gpu=generate_options.max_sims_per_gpu)
logger.debug("Generated {} hardware config breakdowns".format(
len(config_splits)))
run_opts: List[List[Dict]] = []
for config_split in config_splits:
run_opts.extend(
createRunOptionsForConfigGroup(config_split, args.gmx_version,
generate_options))
# Serialize options.
out_file: str = args.run_file
# TODO Make this configurable and robust
gmx: str = args.gmx_executable + " mdrun"
tpr: str = args.tpr
num_trials: int = args.trials_per_group
WriteRunScript(out_file, ParamsToString(run_opts, tpr, gmx, num_trials))
def testOtherInvalid(self):
with self.assertRaises(ValueError):
parseIDString("a")
def testInvalidDash(self):
with self.assertRaises(ValueError):
parseIDString("3-")
def testInvalidColon(self):
with self.assertRaises(ValueError):
parseIDString("3::")
def testInvalidCommas(self):
with self.assertRaises(ValueError):
parseIDString("0,,,3")
def testValidSingleInt(self):
self.assertEqual(parseIDString("5"), [5])
def testSizeThreeValidColonStrideOther(self):
self.assertEqual(parseIDString("1:3:12"), [1, 4, 7, 10])
def testSizeThreeValidColonStrideOne(self):
self.assertEqual(parseIDString("1:1:5"), [1, 2, 3, 4, 5])
def testSizeTwoValidColon(self):
self.assertEqual(parseIDString("1:3"), [1, 2, 3])
def testValidDash(self):
self.assertEqual(parseIDString("0-5"), [0, 1, 2, 3, 4, 5])
def testValidCommas(self):
self.assertEqual(parseIDString("0,2,3,4"), [0, 2, 3, 4])