New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Issue with NWChem and anlready optimized systems #1314

Open

eduardob999 opened this issue Dec 6, 2023 · 1 comment

Labels

Milestone

eduardob999 commented Dec 6, 2023

Cclib fails to parse nwchem output coordinates when checking upon an already optimized system

[NWChem tmp/71530623-19c5-472a-9c17-89867299ade5.out ERROR] Encountered error when parsing.
2023-12-06 16:30:16,775:ERROR - Encountered error when parsing.
[NWChem tmp/71530623-19c5-472a-9c17-89867299ade5.out ERROR] Last line read: 

2023-12-06 16:30:16,776:ERROR - Last line read: 

Error: Failed to parse tmp/71530623-19c5-472a-9c17-89867299ade5.out. list index out of range

It might be related to the program not finding the sentence that indicates convergence.
Greetings.

The text was updated successfully, but these errors were encountered:

shivupa added bug NWChem labels

Contributor

shivupa commented Dec 6, 2023

Thanks for reporting this! Are you able to provide an example output file that triggers this?

berquist added this to the v1.8.1 milestone

berquist modified the milestones: v1.8.1, v2.0

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment