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print for cap eta in output

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Loris Burth 2025-04-30 11:02:11 +02:00
parent 53eb2cdd5d
commit 95dc377107
1 changed files with 1 additions and 0 deletions
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PyDuck.py
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@ -203,6 +203,7 @@ if use_cap:
f = open(working_dir+'/input/eta_opt.dat', 'w') f = open(working_dir+'/input/eta_opt.dat', 'w')
f.write(" {} ".format(str(eta_opt))) f.write(" {} ".format(str(eta_opt)))
f.close() f.close()
print(f"CAP eta = {eta_opt}")
# xyz file # xyz file
with open(working_dir + "/mol/" + xyz, "r") as f: with open(working_dir + "/mol/" + xyz, "r") as f:
lines = f.readlines() lines = f.readlines()