htmd.config module

htmd.config.config(ncpus: int | None = None, njobs: int = 1, configfile: str | None = None, lsf: str | None = None, slurm: str | None = None) → None

Change HTMD configuration variables.

Parameters:

• ncpus (int, optional) – Deprecated. Use njobs instead.

• njobs (int, optional) – Number of parallel jobs spawned for several HTMD operations. Negative numbers spawn as many jobs as CPU threads: -1 for all CPUs, -2 for all except one, etc.

• configfile (str, optional) – HTMD configuration file called at the beginning of importing.

• lsf (str, optional) – YAML file that can contain default profile configurations for an LsfQueue.

• slurm (str, optional) – YAML file that can contain default profile configurations for a SlurmQueue.