Enable mixed pbc #34
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Enable mixed pbc #34
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−235
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It is slower and nobody was using it
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| auto a = cell[periodic_idx_1]; | ||
| auto b = torch::tensor({0, 1, 0}, cell.options()); | ||
| if (torch::abs(torch::dot(a / a.norm(), b)).item<double>() > 0.9) { | ||
| b = torch::tensor({0, 0, 1}, cell.options()); | ||
| } | ||
| auto c = torch::cross(a, b); |
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Are we sure this still works if the existing cell vector is aligned along y?
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If it's aligned along y, we hit the if line 61, and change b to be along z. So with a along y and b along z, we create c along x.
frostedoyster
approved these changes
Dec 2, 2025
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This was tested against the ASE version.
Fix #6