Installation

Dependencies

• Python

• ASE

• numpy

• scipy

• matplotlib

The simplest way to install XEspresso is to use pip.

pip install --upgrade --user xespresso

Configuration

Add xespresso to your PYTHONPATH. On windows, you can edit the system environment variables.

export PYTHONPATH="/path/to/xespresso":$PYTHONPATH
export ASE_ESPRESSO_COMMAND="/path/to/PACKAGE.x  PARALLEL  -in  PREFIX.PACKAGEi  >  PREFIX.PACKAGEo"
export ESPRESSO_PSEUDO="/path/to/pseudo"

HPC

For a job running in HPC, one can set the prefix for the job. Create a file .xespressorc in the home folder. Here is an example of loading modules and setting some environment variables.

module purge
module load QuantumESPRESSO/6.4.1-intel-2020b
ulimit -s unlimited
unset I_MPI_PMI_LIBRARY

Note

Only supports the SLURM system now.