Iaquinta, J. (2024). j34ni/OpenMolcas_container: Version 1.0.3 (1.0.3). Zenodo. https://doi.org/10.5281/zenodo.11671552

This is a Dockerfile based on Ubuntu 22.04.01 for OpenMolcas with the DMRG (Density Matrix Renormalization Group) option activated

This Dockerfile is for OpenMolcas 24.02 with GSL 2.7.1, MKL 2024.1.0, GA 5.8.2, OpenMPI 4.1.2 and GCC 11.4.0

1. Build the Docker image using docker build --progress=plain -t openmolcas_dmrg_mkl -f Dockerfile .

2. Save the image docker save openmolcas_dmrg_mkl -o openmolcas_dmrg_mkl.tar

3. Convert it to Singularity Image File apptainer build openmolcas_dmrg_mkl.sif docker-archive://openmolcas_dmrg_mkl.tar

Prebuild images are made available from https://quay.io/repository/jeani/openmolcas_dmrg

1. with Docker: docker pull quay.io/jeani/openmolcas_dmrg:latest

2. with Apptainer (or Singulalrity): apptainer pull docker://quay.io/jeani/openmolcas_dmrg:latest