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.
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
[ ] 1-electron energy, for each fragments
[ ] 1-electron energy for the full system, technically building full 1-rdm -> contract with 1e- integral should give identical result to building each fragment at a time.
[ ] same for two rdm, may be an additional check for only the Kumulant.
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)?
We would eventually want the example code in
example
(and possibly a few more scripts) exist as apytest
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