Guillaume Acke
Guillaume Acke
Based on work done in PR #12582.
The Singularity SIF can be built using GA. Replacing upload to sylabs.io with upload to Github Container Registry.
[Current tests](https://github.com/GQCG/GQCP/blob/develop/gqcp/tests/Basis/Integrals/IntegralCalculator_test.cpp) are only implemented for STO-3G and 6-31G. There is a discrepancy between the cc-pVDZ basis set included in the version of Libint included in the Docker container (see...
Related to https://github.com/jjgoings/McMurchie-Davidson/issues/1 and https://github.com/theochem/horton/issues/39.
Reassigned to @GQCG/docs-developers.
@lelemmen @dariatols what do you think about adding checks for the maximum allowed time for each benchmark? In this case, the additional build step would check for DOCI matvec
@lelemmen Can you briefly indicate what this 're-enabling' implies so that @xdvriend can implement the required changes? Tagging @pbultink.