schrodinger.utils.openmpi module

Provide functions for integration with OpenMPI.

class schrodinger.utils.openmpi.OpenMPIVersion(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)

Bases: enum.Enum

VERSION_1_6_5 = 1

LATEST = 2

class schrodinger.utils.openmpi.EnvVar(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)

Bases: schrodinger.StrEnum

LD_LIBRARY_PATH = 'LD_LIBRARY_PATH'

OPAL_PREFIX = 'OPAL_PREFIX'

PATH = 'PATH'

SCHRODINGER_OPENMPI = 'SCHRODINGER_OPENMPI'

schrodinger.utils.openmpi.get_openmpi_prefix(version: schrodinger.utils.openmpi.OpenMPIVersion, *, env: Optional[Dict[str, str]] = None) → pathlib.Path

Return openmpi prefix (OPAL_PREFIX).

Parameters

• version – version of openmpi to use

• env – Optional environment to start calculations from, defaults to os.environ

Returns

path to openmpi base directory

schrodinger.utils.openmpi.get_openmpi_env(version=OpenMPIVersion.LATEST, *, env: Optional[Dict[str, str]] = None) → Dict[str, str]

Parameters

• version – version of openmpi to use

• env – Optional environment to start calculations from, defaults to os.environ

Returns

updated environment directionary