xnn.ffnn.common.frc.find_forcefield#

xnn.ffnn.common.frc.find_forcefield(spec, include_dirs=())[source]#

Resolve a force-field spec to (file, variant).

Parameters:

spec (str) – One of: a variant name shipped with xnn ("oplsaa", "CL&P", "lopls", "reaxff/CHO_cho_2008" or just "CHO_cho_2008"); a path to a .frc file; "<path>.frc:<variant>" to pick one of several variants in a file.
include_dirs (sequence of path, optional) – Extra directories searched for files and variants.

Returns:

(path, variant or None).

Return type:

tuple

Raises:

FileNotFoundError – If nothing matches.