DALTON

The Dalton code is a powerful tool for a wide range of molecular properties at different levels of theory, whereas LSDalton is a linear-scaling HF and DFT code suitable for large molecular systems, now also with some CCSD capabilites. More information can be found here

Available containers

Name	sha256	mpi	labels	descripion
Singularity.Dalton-2020.0-foss-2021b-SMP.localimage.sif	5a79c88f8d739bbdb5dea9829be8147fe3b3e59c7c3fc9cecf8e71e3181cccf1	none	none	benchmark

Running the container

Example invocation of DALTON benchmark

cd $TMPDIR

git clone https://gitlab.com/dalton/dalton.git
cd dalton/DALTON/test
./cc2_r12_aux_h2o_sym_fop

export DALTON_TMPDIR=/host_pwd

time singularity -s run -B $PWD:/host_pwd --pwd /host_pwd $PLCR/images/$CONT dalton -omp $SLURM_CPUS_PER_TASK cc2_r12_aux_h2o_sym_fop
RC=$?
echo  "Test completed, rc=$RC"
rm -rf $TMPDIR