Job

nimbus_splash.job.add_core_to_input(input_file: str, n_cores: int) → None

Adds number of cores (NPROCS) definition to specified input file

Parameters:

  • input_file (str) – Name of orca input file

  • n_cores (int) – Number of cores to specify

Return type:

None

nimbus_splash.job.add_mem_to_input(input_file: str, mem: float) → None

Adds memory (maxcore) definition to specified input file

Parameters:

  • input_file (str) – Name of orca input file

  • mem (int) – Amount of memory to specify in MB

Return type:

None

nimbus_splash.job.locate_dependencies(files: dict[str, str], input_file: str) → dict[str, str]

Locates each dependency in either input directory or results directory

Parameters:

  • files (dict[str, str]) –

    Keys are filetype [xyz, gbw]

    Values are name file (no path information)

  • input_file (str) – Full path of input file

Returns:

Absolute path of each file, keys are same as files.

Return type:

dict[str, str]

nimbus_splash.job.parse_input_contents(input_file: str, max_mem: int, max_cores: int) → dict[str, str]

Checks contents of input file and returns file dependencies

Also checks if maxcore (memory) specified is appropriate

Parameters:

  • input_file (str) – Full path to orca input file

  • max_mem (int) – Max memory (MB) total on node

  • max_cores (int) – Maximum number of cores on node

Returns:

Relative paths of files required by this this input file

Key is identifier (xyz, gbw, hess), Value is file name

Return type:

dict[str, str]

nimbus_splash.job.write_file(input_file: str, node_type: str, time: str, dependency_paths: dict[str, str], verbose: bool = False, email: str = '') → str

Writes slurm jobscript to file for ORCA calculation on nimbus

Output file name is input_file with .slm extension

Parameters:

  • input_file (str) – Full path to input file, including extension

  • node_type (str) – Name of Nimbus node to use

  • time (str) – Job time limit formatted as HH:MM:SS

  • verbose (bool, default=False) – If True, prints job file name to screen

  • dependency_paths (list[str]) – Full path to each file required by this job

  • email (str, optional) –

    If provided, adds the specified email to the jobscript.

    Users recieve an email for all changes in job status

Returns:

Name of jobscript file

Return type:

str