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

Ensure kind name uniqueness for pymatgen structures with partial occupancies #1357

Conversation

sphuber
Copy link
Contributor

@sphuber sphuber commented Mar 29, 2018

Fixes #1356

The kind name used to be passed directly to append_atom when there was no
spin species, but this would give the same name to all sites with the
same symbol but potentially different occupancies, causing append_atom
to rightfully throw a ValueError

…pancies

The kind name used to be passed directly to append_atom when there was no
spin species, but this would give the same name to all sites with the
same symbol but potentially different occupancies, causing append_atom
to rightfully throw a ValueError
@sphuber sphuber requested a review from nmounet March 29, 2018 18:00
Copy link

@nmounet nmounet left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

even more beautiful

@nmounet nmounet merged commit 7b3113c into aiidateam:develop Mar 29, 2018
@sphuber sphuber deleted the fix_1356_pymatgen_structure_partial_occupancies branch March 29, 2018 18:29
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

Successfully merging this pull request may close these issues.

None yet

2 participants