Open hebrewsnabla opened 1 year ago
I think most of users
gxxroot
Thus, there's only one line of Gxx_Environment that is not useless:
g09 "$1"
Maybe there could be an option passed to run_GauJob to replace the annoying Gxx_Environment by exe = "g09" (or g03, g16, depending on the value of __gaussian__). https://github.com/igor-1982/xDH4Gau/blob/a75999d24e3f06f85d7adff281681fa032dc8077/gaussian_manage.py#L1144-L1157
exe = "g09"
__gaussian__
I think most of users
gxxrootand GAUSS_SCRDIR already and do not need to set them againThus, there's only one line of Gxx_Environment that is not useless:
Maybe there could be an option passed to run_GauJob to replace the annoying Gxx_Environment by
exe = "g09"(or g03, g16, depending on the value of__gaussian__). https://github.com/igor-1982/xDH4Gau/blob/a75999d24e3f06f85d7adff281681fa032dc8077/gaussian_manage.py#L1144-L1157