htmd.config module

htmd.config.config(viewer='VMD', ncpus=None, njobs=1, acemdversion=3, configfile=None, lsf=None, slurm=None)

Function to change HTMD configuration variables.

Parameters

  • viewer (str) – Defines the backend viewer for molecular visualization

  • njobs (int) – Defines the number of parallel jobs spawned for several HTMD operations. Negative numbers are used for spawning jobs as many as CPU threads. -1: for all CPUs -2: for all except one etc.

  • configfile (str) – Defines the HTMD configuration file that is called at the beginning of importing

  • lsf (str) – Defines a YAML file that can contain default profile configurations for an LsfQueue

  • slurm (str) – Defines a YAML file that can contain default profile configurations for an SlurmQueue