Related Issues (20)
- [QoL] Add trajectory slice parameter to HDFTo.getXYZfromTrajGroup HOT 1
- I need to change the action to reflect the new build settings HOT 1
- Refactor tests
- Create CI for updating the documentation and add a gh page
- BUG in SOAP classify
- Test: having at least a 95% of coverage
- Box not updating
- Toward 0.1.0
- Passing to 64-bit float for SOAP distances
- Removing the old ReferenceMaker
- Compact HDF5er into SOAPify
- Reorganize the structure
- Problem with the flyout in RTD
- Creating an easier interface for hdf5 files HOT 1
- doOverride in SOAPify.Saponify.saponify needs to act also on settings like the chunks HOT 1
- Give the user the choice of precision to use, defaulting to float64
- Allow for atom selection in functions for easier usability HOT 2
- Mismatching in labels of clusters and transition matrix HOT 2
- Can't open attribute (can't locate attribute: 'l_max') when running timeSOAP.ipynb HOT 3
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