Refactor GQCP-dev support

GQCG / GQCP

The Ghent Quantum Chemistry Package for electronic structure calculations

https://gqcg.github.io/GQCP/

GNU Lesser General Public License v3.0

34 stars 10 forks source link

Refactor GQCP-dev support #999

Closed guacke closed 2 years ago

guacke commented 2 years ago

Short description

In this PR, I will refactor GQCP-dev support such that we can easily change the underlying development environment.

Related issues

Hanging kernel issues with Numpy and Scipy.

To do

[ ] Implement a unit test for GQCP-dev that checks whether Numpy matrices can be inverted.

Tagging @AaronDC60 and @xdvriend.

guacke commented 2 years ago

Currently, I have set GQCP docker to not build directly from the GQCP-dev image, but instead build the development environment itself. This allows for easier testing as no development version of GQCP-dev have to be pushed to Dockerhub. On the other hand, this implies that the developers have to keep both Docker files 'in check'. Related issue on StackExchange: https://stackoverflow.com/questions/36362233/can-a-dockerfile-extend-another-one

guacke commented 2 years ago

Dependencies are not resolving, despite previous successful tests. Refactor Conda invocation.

guacke commented 2 years ago

Numpy matrix inversion is working on my system. Committing to develop. @AaronDC60 Can you check that matrix inversion also works on your end when GA CI/CD has finished on develop?

AaronDC60 commented 2 years ago

Numpy matrix inversion is working on my system. Committing to develop. @AaronDC60 Can you check that matrix inversion also works on your end when GA CI/CD has finished on develop?

@guacke Matrix inversion does not work in singularity.