schrodinger.utils.openmpi module

Provide functions for integration with OpenMPI.

class schrodinger.utils.openmpi.OpenMPIVersion(value)

Bases: enum.Enum

An enumeration.

VERSION_1_6_5 = 1
LATEST = 2
class schrodinger.utils.openmpi.EnvVar(value)

Bases: schrodinger.StrEnum

An enumeration.

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