Now parsing .xml instead of .out for Molpro
Rewrote energy parsing routine for Molpro, now parses .xml instead of .out-files. This cuts runtime by up to 90%. Also added a version check for python to ensure no issues with format strings occur.
Rewrote energy parsing routine for Molpro, now parses .xml instead of .out-files. This cuts runtime by up to 90%. Also added a version check for python to ensure no issues with format strings occur.