schrodinger.application.desmond.driver_utils module

schrodinger.application.desmond.driver_utils.get_signal_name(signum: int) → str

Return a symbolic name for a signal or “signal NNN” if there is no corresponding SIG name in the signal module.

schrodinger.application.desmond.driver_utils.get_nodefilename() → str
schrodinger.application.desmond.driver_utils.parse_nodefile(nodefilename: Optional[str]) → Dict[str, int]

Parses node file that is expcted to look as follows:

host_1:n_proc2 host_2 host_3:n_proc3

(n_proc? are expected to be integer, host* should not include spaces)

Returns

Dictionary mapping host names onto number of processors.

schrodinger.application.desmond.driver_utils.print_hosts(product: str)
schrodinger.application.desmond.driver_utils.get_environ_with_mpi() → Dict[str, str]
schrodinger.application.desmond.driver_utils.detect_queue() → Tuple[Optional[str], bool]

Strives to guess cluster queue type based on presence of certain environment variables.

Returns

known queue type (SGE, PBS/Torque, LSF and SLURM), or None and whether hostfile is needed.

class schrodinger.application.desmond.driver_utils.MPISettings(nproc: int, env: List[str], mca: List[str], env_dict: Dict[str, str], verbose: bool, debugger: str, prefix: str = '')

Bases: object

Variables that affect mpirun arguments

nproc: int
env: List[str]
mca: List[str]
env_dict: Dict[str, str]
verbose: bool
debugger: str
prefix: str = ''
__init__(nproc: int, env: List[str], mca: List[str], env_dict: Dict[str, str], verbose: bool, debugger: str, prefix: str = '') → None
schrodinger.application.desmond.driver_utils.get_mpirun_cmd(obj: schrodinger.application.desmond.driver_utils.MPISettings) → List[str]

Returns “mpirun … ” part of the command line.

schrodinger.application.desmond.driver_utils.get_error_file(jobname: str) → Optional[str]