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GQCG / GQCP

The Ghent Quantum Chemistry Package for electronic structure calculations
https://gqcg.github.io/GQCP/
GNU Lesser General Public License v3.0
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Feature/sylabs #1021

Open guacke opened 2 years ago

guacke commented 2 years ago

Short description

This PR will focus on providing Sylabs.io cloud support for Singularity containers.

Related issues

When converting our Docker files to Singularity containers, we encounter difficulties with hanging kernels when using np.linalg.

guacke commented 2 years ago

The Singularity SIF can be built using GA. Replacing upload to sylabs.io with upload to Github Container Registry.