Second VeloxChem Progress Meeting

The new year starts with a progress update on the ergonomics aspects of the work of ENCCS with VeloxChem. In the previous progress meeting, we described the aim of VeloxChem to provide a platform that is equally well-suited for experienced practitioners and learners of quantum chemistry, due to its ease of use and ease of development. In order to make the code as easily accessible as possible, we developed a binary package distributed through Anaconda.org and installable using the popular package and environment manager conda. An isolated environment with VeloxChem and its dependencies can be created with the following commands:

$ conda create -n vlxenv veloxchem -c robertodr -c conda-forge
$ conda activate vlxenv

The binary package is, for the moment, available for the GNU/Linux and macOS platforms.

For more information visit https://veloxchem.org.

RECENT NEWS

LUMI, one of the EuroHPC pre-exascale supercomputers, is located at CSC’s data center in Kajaani, Finland. The supercomputer is hosted Read more
Nine Swedish applications for compute resources to European HPC systems have been successfully accepted through the DECI17 call for proposals Read more
ENCCS is collaborating with the eminent CodeRefinery project, the partly NeIC-funded, partly community-driven project which has been teaching better software Read more

Categories: