print for cap eta in output

2025-05-06 07:05:33 +02:00 · 2025-04-30 11:02:11 +02:00 · 2025-04-30 11:02:11 +02:00 · 95dc377107
commit 95dc377107
parent 53eb2cdd5d
1 changed files with 1 additions and 0 deletions
--- a/PyDuck.py
+++ b/PyDuck.py
@ -203,6 +203,7 @@ if use_cap:
    f = open(working_dir+'/input/eta_opt.dat', 'w')
    f.write(" {} ".format(str(eta_opt)))
    f.close()
+    print(f"CAP eta = {eta_opt}")
    # xyz file
    with open(working_dir + "/mol/" + xyz, "r") as f:
        lines = f.readlines()