Commit c9468b19 authored by Samuel Tan's avatar Samuel Tan
Browse files

added better indentation block to psi4sapt inp_formats.py

parent 0193b5a4
......@@ -66,6 +66,15 @@ def genPsi4(curr_sys, tsk_d):
if "title" in tsk_d:
out_f[0] = '# ' + tsk_d["title"]
# better looking indentation
pos1 = pos_uniq(out_f, "set globals {")
# fancy stuff to look for next closing brace (assuming only one)
# and then get correct position by adding pos1 back in
pos2 = pos_uniq(out_f[pos1:], "^}$") + pos1
# start at pos1 +1 because not indenting set globals
for i in range(pos1 + 1, pos2):
out_f[i] = " " + out_f[i]
# this is for dimer SAPT
if len(curr_sys.molDict) == 2:
......
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