Commit 8c14fb57 authored by Samuel Tan's avatar Samuel Tan
Browse files

fixed file paths (at least for default files)

parent 323b7402
......@@ -166,7 +166,7 @@ def FMOintEnGamess(curr_sys, tsk_d):
if "template" in tsk_d:
tmp = read_file(tsk_d["template"])
else:
tmp = read_file("templates/fmo.template")
tmp = read_file(scriptPath("templates/fmo.template"))
# replacements
for key,val in tsk_d.items():
......
......@@ -3,7 +3,7 @@ nfrag=4
sam=hello
mwords=200
guess_charges=true
using=xyz_files/rand.xyz
using=/short/k96/apps/ppcq_env/ppqc/xyz_files/rand.xyz
title=My_Awesome_Input_File
RUNTYP=ENERGY
template=templates/fmo.template
template=/short/k96/apps/ppcq_env/ppqc/templates/fmo.template
......@@ -91,7 +91,7 @@ def main():
and must be prefixed with a marker""")
usage()
else:
readTaskFile("intEgamess.gen")
readTaskFile(scriptPath("intEgamess.gen"))
print("Task file cannot be found: did you forget to specify it?")
usage()
#sys.exit(2)
......@@ -117,6 +117,9 @@ def main():
# System class from chemF: read in xyz coordinates
print(taskDict['using'])
curr_sys = System(read_xyz = taskDict["using"])
curr_sys.printSys()
try:
curr_sys = System(read_xyz = taskDict["using"])
except FileNotFoundError:
......@@ -171,6 +174,7 @@ def main():
# GAMESS interaction energy (FMO version)
elif taskDict["task"] == "gen_cluster_intE":
print(scriptPath("intEgamess.gen"))
# generates multiple input files, one for the whole cluster
# and individual files for each cation and anion
a = FMOintEnGamess(curr_sys = curr_sys, tsk_d = taskDict)
......
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