Skip to content
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.

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

Check if the parser is general #11

Open
danieleongari opened this issue Oct 8, 2019 · 0 comments
Open

Check if the parser is general #11

danieleongari opened this issue Oct 8, 2019 · 0 comments

Comments

@danieleongari
Copy link
Contributor

        output_cif = xyz2cif(
            os.path.join(out_folder._repository._get_base_folder().abspath,
                         'DDEC6_even_tempered_net_atomic_charges.xyz'))

https://github.com/yakutovicha/aiida-ddec/blob/develop/aiida_ddec/parsers/__init__.py#L134

The plugin is currently parsing a file with name DDEC6_even_tempered_net_atomic_charges.xyz, but since you can use the chargemol program to compute also DDEC3 charges, I think it can probably print outputs with different names.

This is not a big problem since we are not using the deprecated DDEC3, but it may suggest that for different options different filenames are printed, causing problems in the parser.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant