Commit 1e148518 authored by Samuel Tan's avatar Samuel Tan
Browse files

added # to comment title genPsi4SAPT and psi4mp2

parent 4d6f1a65
......@@ -64,7 +64,7 @@ def genPsi4(curr_sys, tsk_d):
if "basis" in tsk_d:
out_f = [re.sub("basis.+", "basis " + tsk_d["basis"], x) for x in out_f]
if "title" in tsk_d:
out_f[0] = tsk_d["title"]
out_f[0] = '# ' + tsk_d["title"]
# this is for dimer SAPT
......@@ -96,7 +96,7 @@ def mp2Psi4(curr_sys, tsk_d):
if "basis" in tsk_d:
out_f = [re.sub("basis.+", "basis " + tsk_d["basis"], x) for x in out_f]
if "title" in tsk_d:
out_f[0] = tsk_d["title"]
out_f[0] = '# ' + tsk_d["title"]
# better looking indentation
pos1 = pos_uniq(out_f, "set globals {")
......
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