schrodinger.application.desmond.license module¶
Module for license related code in Desmond workflows.
Copyright Schrodinger LLC, All Rights Reserved.
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schrodinger.application.desmond.license.
add_fep_lic
(args: List[str]) → List[str]¶ Add the command line arguments to properly handle the FEP GPU license.
NOTE: If the same license is present with a different number of tokens, this will override the current value.
Parameters: - args – List of command line arguments. This function will look into
args
for the -HOST and -cpu options to determine the number of processors. If these are not found, this function will assume one processor. - use_custom_charges – Set to True when using custom charges (OPLS3e).
Returns: The updated command.
- args – List of command line arguments. This function will look into
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schrodinger.application.desmond.license.
add_md_lic
(args: List[str]) → List[str]¶ Add the command line arguments to properly handle the MD GPU license.
NOTE: If the same license is present with a different number of tokens, this will override the current value.
Parameters: args – List of command line arguments. This function will look into args
for the -HOST and -cpu options to determine the number of processors. If these are not found, this function will assume one processor.Returns: The updated command.
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schrodinger.application.desmond.license.
add_md_cpu_lic
(args: List[str]) → List[str]¶ Add the command line arguments to properly handle the MD CPU license.
NOTE: If the same license is present with a different number of tokens, this will override the current value.
Parameters: args – List of command line arguments. This function will look into args
for the -HOST and -cpu options to determine the number of processors. If these are not found, this function will assume one processor.Returns: The updated command.
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schrodinger.application.desmond.license.
add_watermap_lic
(args: List[str]) → List[str]¶ Add the command line arguments to properly handle the Watermap GPU license.
NOTE: If the same license is present with a different number of tokens, this will override the current value.
Parameters: args – List of command line arguments. This function will look into args
for the -HOST and -cpu options to determine the number of processors. If these are not found, this function will assume one processor.Returns: The updated command.
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schrodinger.application.desmond.license.
add_watermap_cpu_lic
(args: List[str]) → List[str]¶ Add the command line arguments to properly handle the Watermap CPU license.
NOTE: If the same license is present with a different number of tokens, this will override the current value.
Parameters: args – List of command line arguments. This function will look into args
for the -HOST and -cpu options to determine the number of processors. If these are not found, this function will assume one processor.Returns: The updated command.
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schrodinger.application.desmond.license.
protein_mutation_lic
() → str¶ Return the license string needed for Plop, used in the protein mutation generator stage.
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schrodinger.application.desmond.license.
fep_lic
(ngpus: int) → str¶ Return the license string for FEP GPU, given the number of GPUs to be used.
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schrodinger.application.desmond.license.
md_lic
(ngpus: int) → str¶ Return the license string for MD GPU, given the number of GPUs to be used.
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schrodinger.application.desmond.license.
md_cpu_lic
(ncpus: int) → str¶ Return the license string for MD CPU, given the number of CPUs to be used.
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schrodinger.application.desmond.license.
watermap_lic
(ngpus: int) → str¶ Return the license string for Watermap GPU, given the number of GPUs to be used.
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schrodinger.application.desmond.license.
watermap_cpu_lic
(ncpus: int) → str¶ Return the license string for Watermap CPU, given the number of CPUs to be used.