schrodinger.utils.openmpi module¶
Provide functions for integration with OpenMPI.
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class
schrodinger.utils.openmpi.
OpenMPIVersion
(value)[source]¶ Bases:
enum.Enum
An enumeration.
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VERSION_1_6_5
= 1¶
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LATEST
= 2¶
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class
schrodinger.utils.openmpi.
EnvVar
(value)[source]¶ Bases:
str
,enum.Enum
An enumeration.
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LD_LIBRARY_PATH
= 'LD_LIBRARY_PATH'¶
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OPAL_PREFIX
= 'OPAL_PREFIX'¶
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PATH
= 'PATH'¶
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SCHRODINGER_OPENMPI
= 'SCHRODINGER_OPENMPI'¶
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schrodinger.utils.openmpi.
get_openmpi_prefix
(version: schrodinger.utils.openmpi.OpenMPIVersion, *, env: Optional[Dict[str, str]] = None) → pathlib.Path[source]¶ 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
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schrodinger.utils.openmpi.
get_openmpi_env
(version=<OpenMPIVersion.LATEST: 2>, *, env: Optional[Dict[str, str]] = None) → Dict[str, str][source]¶ - Parameters
version – version of openmpi to use
env – Optional environment to start calculations from, defaults to os.environ
- Returns
updated environment directionary