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.

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

Wrong fractional particle positions in test #1232

Closed
JPBergsma opened this issue Jun 8, 2022 · 1 comment · Fixed by #1233
Closed

Wrong fractional particle positions in test #1232

JPBergsma opened this issue Jun 8, 2022 · 1 comment · Fixed by #1233
Assignees
@JPBergsma
Labels
bug Something isn't working

Comments

@JPBergsma
Copy link
Contributor

JPBergsma commented Jun 8, 2022 •
edited

When the lattice vectors are not perpendicular, the adapters for the cif and mmcif file format generate wrong fractional positions.

I noticed this when the tests.adapters.structures.test_utils.test_scaled_cell_and_fractional_coordinates test failed for the structure in https://aiida.materialscloud.org/2dstructures/optimade/v1/structures?filter=id=19889
@JPBergsma JPBergsma added bug Something isn't working priority/high Issue or PR with a consensus of high priority labels Jun 8, 2022
@JPBergsma JPBergsma self-assigned this Jun 8, 2022
@JPBergsma JPBergsma removed the priority/high Issue or PR with a consensus of high priority label Jun 8, 2022
@JPBergsma
Copy link
Contributor Author

After some more digging, it seems that the test is broken rather than the function itself.
I'll try to fix the test.

@JPBergsma JPBergsma changed the title Wrong fractional particle positions for cif and mmcif file format Wrong fractional particle positions in test Jun 8, 2022
@JPBergsma JPBergsma mentioned this issue Jun 8, 2022
Merged
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@JPBergsma JPBergsma

Labels
bug Something isn't working
Projects
None yet
Milestone
No milestone
1 participant
@JPBergsma