Commit 19fd01f0 authored by Samuel Tan's avatar Samuel Tan
Browse files

mv fmo.gen int_e_gamess.gen

parent 5023e76d
task=gen_int_e
task=int_e_gam
nfrag=4
mwords=200
guess_charges=true
......
task=optGamess
task=opt_gam
nfrag=2
mwords=300
memddi=100
......
ppqc 100755 → 100644
......@@ -108,7 +108,7 @@ def main():
return 0
# GAMESS optimisation
elif taskDict["task"] == "optGamess":
elif taskDict["task"] == "opt_gam":
key_list = [str(a).lower() for a in taskDict.keys()]
if [b for b in key_list if b in ["basis", "gbasis"]]:
print("No support for Basis group in GAMESS at the moment")
......@@ -139,7 +139,7 @@ def main():
return 0
# GAMESS interaction energy (FMO version)
elif taskDict["task"] == "gen_int_e":
elif taskDict["task"] == "int_e_gam":
a = genGamessIE(curr_sys = curr_sys, tsk_d = taskDict)
for mol in a.values():
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment