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add parameters to the tolerance for space group finding#23

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bkmi wants to merge 6 commits intoLeMaterial:fix/bawl-primitivefrom
bkmi:fix/bawl-primitive
Open

add parameters to the tolerance for space group finding#23
bkmi wants to merge 6 commits intoLeMaterial:fix/bawl-primitivefrom
bkmi:fix/bawl-primitive

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@bkmi
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@bkmi bkmi commented Apr 23, 2025

added parameters to the SPGLibSymmetry and MoyoSymmetry classes along with the get_structure_graph function. This enables a user to choose the tolerances for symmetry finding and for finding the primitive cell. This makes the hash significantly more useful.

The defaults were chosen to be the same as SpacegroupAnalyzer

Notably, AFLOWSymmetry does not have the same parameters. Right now, it ignores user settings with a warning.

@msiron-entalpic
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This looks good to me, adding @Ramlaoui for further review. Related to discussion on #21 . @bkmi would you mind adding a description in the PR for future people looking at this? And then pending comment above.

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LGTM! Thanks for spotting that, we'll update the fingerprint in LeMat-Bulk to take into account those parameters as well in future versions

@bkmi
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bkmi commented Jun 11, 2025

fixed it.

a couple things:

  • I used the defaults for SpacegroupAnalyzer from spglib
  • it doesn't work with AFLOWSymmetry because they use a different system that I did not take the time to understand. I added a warning that your parameters will be ignored.

@bkmi bkmi force-pushed the fix/bawl-primitive branch from 97523da to ff2d37a Compare August 5, 2025 23:08
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3 participants