search

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
59 stars 31 forks source link

SHARC-ADF Error #119

Closed lukhman9020 closed 2 days ago

lukhman9020 commented 1 month ago

Dear Sir, I am trying to run the $SHARC/ADF_input.py commond but I got error like this "Traceback (most recent call last): File "/home/mhgroup1/kumar/sharc/bin/ADF_input.py", line 615, in main() File "/home/mhgroup1/kumar/sharc/bin/ADF_input.py", line 596, in main displaywelcome() File "/home/mhgroup1/kumar/sharc/bin/ADF_input.py", line 106, in displaywelcome string+='||'+centerstring('',80)+'||\n' File "/home/mhgroup1/kumar/sharc/bin/ADF_input.py", line 101, in centerstring return pad((n-l+1)/2)+string+pad((n-l)/2) " Could you please assist me in resolving this issue at your earliest convenience?.

Looking forward to your guidance.

Best regards, LUKHMANUL HAKEEM K.

maisebastian commented 1 month ago

Dear Lukhmanul, this was a small bug in the formatting of the banner at the top of the output. It is sufficient if you replace: return pad((n-l+1)/2)+string+pad((n-l)/2) by: return pad((n-l+1)//2)+string+pad((n-l)//2) in line 101 of ADF_input.py.

This change is already pushed to the main branch.

Best, Sebastian

lukhman9020 commented 1 month ago

Dear Lukhmanul, this was a small bug in the formatting of the banner at the top of the output. It is sufficient if you replace: return pad((n-l+1)/2)+string+pad((n-l)/2) by: return pad((n-l+1)//2)+string+pad((n-l)//2) in line 101 of ADF_input.py.

This change is already pushed to the main branch.

Best, Sebastian

Thank your sir for your reply.