add parameters to the tolerance for space group finding#23
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bkmi wants to merge 6 commits intoLeMaterial:fix/bawl-primitivefrom
Open
add parameters to the tolerance for space group finding#23bkmi wants to merge 6 commits intoLeMaterial:fix/bawl-primitivefrom
bkmi wants to merge 6 commits intoLeMaterial:fix/bawl-primitivefrom
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Ramlaoui
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Apr 23, 2025
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Ramlaoui
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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
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fixed it. a couple things:
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… other for space group identification.
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added parameters to the
SPGLibSymmetryandMoyoSymmetryclasses along with theget_structure_graphfunction. 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,
AFLOWSymmetrydoes not have the same parameters. Right now, it ignores user settings with a warning.