tfep.potentials.psi4.configure_psi4

tfep.potentials.psi4.configure_psi4(memory=None, n_threads=None, psi4_output_file_path=None, psi4_scratch_dir_path=None, active_molecule=None, global_options=None)[source]

Helper function to set common configurations of Psi4.

Parameters:

  • memory (str, optional) – Set the total memory available to psi4 (e.g., '1 KiB' or '1 KB'). Note that this is the memory per job, not per thread. This sets a limit on the memory used by the major data structures in psi4, but the actual memory consuption is slightly higher.

  • n_threads (int, optional) – Number of MP threads available to psi4.

  • psi4_output_file_path (str, optional) – Redirect stdout to this file. If the string “quiet” is passed, the output is suppressed.

  • psi4_scratch_dir_path (str, optional) – Path to the scratch directory. It is recommended that this directory allows fast reading/writing operations.

  • active_molecule (psi4.core.Molecule, optional) – If given, the active molecule is set to this.

  • global_options (dict) – General global options.