Comments (3)
Option C: Hybrid between option A & B: manually specifiy the point group, automatically find all symmetry equivalent positions.
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Added the find_equivalent_atoms() function, which finds and returns the indices of symmetry equivalent atoms. @JBelic: A potential (start of a) solution for the symmetry problem?
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Cool. I saw it. It's a good start, I'll make a little change with focus on molecules.
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Related Issues (20)
- Bump the CAT __version__
- Change the default ligand allignment from "sphere" to "surface"
- Race condition when running multiple parallel instances of CAT
- Error computing bulkiness HOT 3
- Error running CAT, update_csv HOT 1
- Bug validating the input HOT 2
- Add aliases for `optional.core.dummy` and `optional.ligand.functional_groups`
- Error running CAT
- Error specifying custom job type HOT 4
- Error Running when there is a network file system
- HDF5 error running CAT
- Issue with ADF environmental variables HOT 5
- ENH: Bring the core anchor options up to par with its ligand anchor counterpart HOT 2
- Name too long
- optional.ligand.anchor.mean
- TST: Update the `test_multi_ligand` coordinates
- Changing only ligand chain HOT 1
- BUG: Investigate potential PLAMS-related failures
- Failed to employ polyatomic core anchors HOT 4
- Ligand order in CAT HOT 1
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