Daria Van Hende

Singularity definition files.

2

**Short description** This PR provides `Singularity` definition files to build images from scratch instead of depending on Docker images. **Related issues** Closes #1003. **To do** - [ ] (if applicable,...

**To do** - [ ] (if applicable, when creating new source files): don't forget to update the Doxygen file, the collective `gqcp.hpp` include header and the CMake files - [...

Add CIS with CUHF reference example notebook.

4

**Short description** This notebook can be used for @ruvdrsti's reference CIS calculations with a CUHF determinant. **To do** - [x] (if applicable, when creating new source files): don't forget to...

By solving issue #1043, I have encountered that updating our conda `libint` dependency from 2.6.0 to 2.7.2 breaks our `LibintInterfacer` by causing an error of the form: ``` //gqcp/src/Basis/Integrals/Interfaces/LibintInterfacer.cpp:192: error:...

**Describe the bug** The Docker build hangs when solving the environment, which causes the build to exceed the time limit of 6 hours. See commits https://github.com/GQCG/GQCP/commit/b9625021b262e93cee87fd042caa7b19f22c531c, https://github.com/GQCG/GQCP/commit/8ff5d54f8d617d700a7ea89563e03b789ff8f881 and https://github.com/GQCG/GQCP/commit/0b8216329c6ef2bd8c344c255fd3e8b87074e11f. **To...