Joseph W. Abbott

icon indicating a website link linktr.ee/josephabbott icon indicating an email [email protected]

icon company Lab COSMO, EPFL icon location Lausanne icon location PhD candidate @lab-cosmo, EPFL in ML for atomistic simulations. Currently machine learning real-space densities of electronic states.

Results 16 issues of Joseph W. Abbott

`Lattice` property not properly parsed into `Frame.cell` attribute in non-`extxyz` format case

For an XYZ file such as: ``` 3 Lattice="10.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0" pbc="T T T" O 0.06633400 0.00000000 0.00370100 H -0.52638300 -0.76932700 -0.02936600 H -0.52638300...

A-formats

Implement convenience calculator `EquivariantPowerSpectrum`

2 comment

---- 📚 Documentation preview 📚: https://rascaline--329.org.readthedocs.build/en/329/

Speed up construction of the `ClebschGordanProduct` class and introduce a high default for param `max_angular`.

Currently, construction of a `ClebschGordanProduct` object involves calculation of CG coefficients with `wigners` and then some processing, namely: real complex conversion, reshaping into sparse/dense formats, and wrapping in metadata for...

Python

Tutorials for `clebsch_gordan` module

[📚 Download documentation for this pull-request](https://nightly.link/metatensor/featomic/actions/artifacts/3028087560.zip)

documentation

Explain key matching in docstring of `DensityCorrelations`

4 comment

Closes #372 [📚 Download documentation for this pull-request](https://nightly.link/metatensor/featomic/actions/artifacts/2526988240.zip)

Improve explanation of key matching in the docstring of `DensityCorrelations`

It is not clear from the docs of `DensityCorrelations` how CG combinations of blocks occurs with respect to the matching of key dimensions. Thanks for bringing this to my attention...