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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
The text was updated successfully, but these errors were encountered:
After some more digging, it seems that the test is broken rather than the function itself. I'll try to fix the test.
Sorry, something went wrong.
JPBergsma
Successfully merging a pull request may close this issue.
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
The text was updated successfully, but these errors were encountered: