sharc-md / sharc

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
https://www.sharc-md.org
GNU General Public License v3.0
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Error with wigner.py #61

Open Yuanypu opened 1 year ago

Yuanypu commented 1 year ago

Hello,

I am using sharc3.0.0, and received error while running wigner.py. Traceback (most recent call last): File "/usr/local/sharc-3.0.0/bin/wigner.py", line 1524, in main() File "/usr/local/sharc-3.0.0/bin/wigner.py", line 1504, in main ic_list = create_initial_conditions_list(amount, molecule, modes) File "/usr/local/sharc-3.0.0/bin/wigner.py", line 1317, in create_initial_conditions_list sys.stdout.write('\rProgress: [' + '=' done + ' ' (width - done) + '] %3i%%' % (done * 100 / width)) TypeError: can't multiply sequence by non-int of type 'float'

However, when using sharc2.1, it works smoothly.

Does anyone know what the problem is? Thanks in advance!

rafaelpap commented 1 year ago

I believe the problem is solved in version 3.0.1. Line 1316 in wigner.py should be done = idone width // (amount) instead of done = idone width / (amount)

Yuanypu commented 1 year ago

Oh, thank you for your help!