Commit 317045a1 authored by Samuel Tan's avatar Samuel Tan
Browse files

moved *.gen to taskfiles, changed default xyz paths in *.gen

parent 04686c5e
......@@ -91,7 +91,7 @@ def main():
and must be prefixed with a marker""")
usage()
else:
readTaskFile(scriptPath("intEgamess.gen"))
readTaskFile(scriptPath("taskfiles/intEgamess.gen"))
warning("Task file cannot be found: did you forget to specify it?")
usage()
#sys.exit(2)
......
task=genefpinput
nfrag=2
#basis=GBASIS=N311 NGAUSS=6 DIFFS=.TRUE. DIFFSP=.TRUE. NDFUNC=1 NPFUNC=1
mwords=300
memddi=100
guess_charges=true
using=/short/k96/apps/src/ppqc/xyz_files/c1mim-br-p1.xyz
title=random title
task=gen-geod-inp
mwords=200
# no need memddi it seems
title=geodesic file
using=/short/k96/apps/src/ppqc/xyz_files/c1mim-br-p1.xyz
task=gen_cluster_intE
nfrag=4
sam=hello
mwords=200
guess_charges=true
using=/short/k96/apps/src/ppqc/xyz_files/rand.xyz
title=My_Awesome_Input_File
RUNTYP=ENERGY
template=/short/k96/apps/src/ppqc/templates/fmo.template
task=opt_gam
nfrag=2
mwords=300
memddi=100
guess_charges=true
using=/hort/k96/apps/src/ppqc/xyz_files/c1mim-br-p1.xyz
title=stuff
runtyp=OPTIMIZE
# this is a comment
task=psi4sapt
title=c1mim-bf4-p1-opt_IL_aTZ_sapt2plus3
using=/short/k96/apps/src/ppqc/xyz_files/c1mim-bf4-p1.xyz
nfrag=2
basis=aug-cc-pVTZ
memory=32 Gb
guess_charges=true
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