Joseph W. Abbott
Joseph W. Abbott
Attempting to fix #206 Hello! I have encountered the issue raised by Alex in the above issue, whilst working with the equisolve wrapper for TensorMap-based sample/feature selection (i.e. in https://github.com/lab-cosmo/equisolve/blob/main/src/equisolve/numpy/sample_selection.py...
Here we outline the steps needed to get to a rascaline release. - [ ] Build steps, outlined in #281 - [x] Renaming metadata to match new conventions in metatensor...
Following on from PR #237, and completes a TODO item in #239 , the next public API function implemented is the `correlate_tensors` method. This takes two arbitrary TensorMaps and performs...
The first 'iteration' of the Python redesign is starting to converge - see #237. In a rough order of chronology and/or complexity, the next steps to be tackled in future...
In the process of writing a new API for Clebsch Gordan iterations (see PR #237), it became apparent that generating pseudo-outputs of the CG calculation process (whereby `TensorMaps` with the...
Currently, the user needs to know a priori the output keys returned by a given calculator's `compute` function to make a valid selection using the `selected_keys` argument. This is inconvenient...
---- 📚 Documentation preview 📚: https://rascaline--318.org.readthedocs.build/en/318/
Some changes: 1. Add a `keep_l_in_keys` parameter for the `DensityCorrelations` calculator. This defaults to false, maintaining the previous behaviour. This makes it easier to write the pair correlator as `l_{x}`...
Implements: 1. a lambda-SOAP (i.e. `EquivariantPowerSpectrum`) calculator that wraps `DensityCorrelations` 2. a `CorrelateTensorWithDensity` calculator that performs a single CG tensor product between a tensor of arbitrary body order and a...
When using the `clebsch_gordan.DensityCorrelations` calculator, one can select keys to be output at each CG iteration step by specifying values of `o3_lambda` and `o3_sigma` in the `selected_keys` parameter. This avoids...