SOF-7915: implement primitive cell in the python interface#274
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pranabdas wants to merge 20 commits into
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SOF-7915: implement primitive cell in the python interface#274pranabdas wants to merge 20 commits into
pranabdas wants to merge 20 commits into
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pranabdas
commented
May 30, 2026
| Routines for calculating primitive cell vectors from conventional cell Bravais parameters. | ||
| Python equivalent of src/js/cell/primitive_cell.ts. | ||
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| Following Setyawan, W., & Curtarolo, S. (2010). doi:10.1016/j.commatsci.2010.05.010 |
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This convention is different from Quantum ESPRESSO logic, however they are identical from the symmetry perspective, just the cell vectors' directions are different.
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| PRIMITIVE_CELLS = { |
| needs: run-py-linter | ||
| runs-on: ubuntu-24.04 | ||
| strategy: | ||
| fail-fast: false |
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@VsevolodX - Do you know why https://github.com/Exabyte-io/made/actions/runs/26576640996/job/78304796772 had failed? Looks like a small discrepancy in comparing numbers. How can we avoid this in the future?
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It's certainly a flaky condition
These are the tests:
timurbazhirov
approved these changes
Jun 2, 2026
| from tests.py.unit.utils import assert_two_entities_deep_almost_equal | ||
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| class TestPrimitiveCell: |
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We can just have these at the top level, like other tests
timurbazhirov
approved these changes
Jun 19, 2026
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src/py/mat3ra/made/cell/primitive_cell.pysimilar to JS interfacesrc/py/mat3ra/made/cell.py→src/py/mat3ra/made/cell/__init__.py