chemparseplot.parse.eon.minimization#

Module Contents#

Functions#

min_e_result

Reads and parses the results.dat file.

API#

chemparseplot.parse.eon.minimization.min_e_result(eresp: pathlib.Path) → float | None[source]#

Reads and parses the results.dat file.

Added in version 0.0.3.

Args: eresp: Path to the eOn results directory.

Returns: The minimized energy from results.dat, or None if the file does not exist or the run did not terminate successfully.