oimeitei / quemb

QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.
Apache License 2.0
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Add CI using pytest & Github Actions #23

Open mscho527 opened 3 months ago

mscho527 commented 3 months ago

We would eventually want the example code in example (and possibly a few more scripts) exist as a pytest routine that gets checked everytime a commit (or PR) is submitted. This issue should track the necessary steps until we have a fully working CI environment set up in the repository.

List originally suggested by @oimeitei

A few more tasks for CI integration

oimeitei commented 3 months ago

Yes, I have been planning to add this. We can set up a separate test with testing for different things like say energy, density, ... Can you start adding some test sets (maybe those from example cases)?