Install Dalton on Linux Machine

Note: This blog based on the Dalton 2022.0 version. OpenMPI is needed for parallel run on multi-cores, check this blog for more information about install OpenMPI on a linux machine.

1. Download and Setup Dalton from GitLab

Execute following commands:

git clone --recursive https://gitlab.com/dalton/dalton.git
cd dalton
./setup --mpi
cd build
make

2. Enviromental Variables

Assuming that the Dalton folder is download to ~/dalton, create a folder in ~/dalton for scratch files.

Add following environmental variables to ~/.bashrc:

export PATH=~/dalton/build:$PATH
export DALTON_TMPDIR=~/dalton/scratch
alias dalton=~/dalton/build/dalton

3. Run Dalton

A filename.dal and a filename.mol are necessary for running calculation with Dalton. Execute following command to run Dalton with 6 cores.

dalton -N 6 filename filename

Error: Cmake version is too old

If the Cmake version is too old to complie the Dalton code, run pip3 install cmake --upgrade to update the Cmake to the newest version. Python3 should be installed first before running pip3 command.