Atomic Simulation Environment (ASE)

To compile ASE on DelftBlue:

1. Load necessary software modules:

   module load 2022r2
   module load python
   

2. Load necessary Python-specific modules:

   module load py-numpy
   module load py-scipy
   module load py-matplotlib
   module load py-pip
   

3. Install ASE locally:

   python -m pip install --upgrade --user ase
   

   The ASE binaries will be installed in ~/.local/bin/ase:

   [<netid>@login01 ~]$ which ase
   ~/.local/bin/ase
   
   [<netid>@login01 ~]$ ase --version
   ase-3.22.1
   

GUI, GPAW, and other advanced features

If you want to use more advanced features of ASE, such as GUI (which depends on correctly compiled TK) or GPAW (which depends on correctly compiled LibXC), we recommend you to use a conda environment. For this:

1. Load necessary software modules:

   module load 2022r2
   module load openmpi
   module load miniconda3
   

2. Create a new conda environment:

   conda create --name ase python
   conda activate ase
   

3. Install dependencies inside of conda:

   python -m pip install ase[test]
   conda install -c conda-forge libxc
   conda install -c conda-forge blas
   python -m pip install gpaw
   python -m pip install mpi4py
   

4. Submit your job:

   #!/bin/bash
   #SBATCH --job-name="jobname"
   #SBATCH --time=01:00:00
   #SBATCH --ntasks=4
   #SBATCH --cpus-per-task=1
   #SBATCH --mem-per-cpu=1G
   #SBATCH --partition=compute
   #SBATCH --account=research-eemcs-diam
   
   # Load modules:
   module load 2022r2
   module load openmpi
   module load miniconda3
   
   # Set conda env:
   unset CONDA_SHLVL
   source "$(conda info --base)/etc/profile.d/conda.sh"
   
   # Activate conda, run job, deactivate conda
   conda activate ase
   srun python myscript.py
   conda deactivate