Tests and documentation

sudarshanv01 / coeffnet

Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.

MIT License

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Closed sudarshanv01 closed 1 year ago

sudarshanv01 commented 1 year ago

This PR:

Adds tests for the dataset, including testing for equivariance. All tests are performed for a rotated SN2 reaction example. Relevant json files are committed.
First CI files to github.

sudarshanv01 commented 1 year ago

Tests for predata, dataset and model along with README documentation updates.