EasyBuild on MeluXina

The MeluXina system environment provides the EasyBuild package for managing, building and installing software packages.

EasyBuild module description

EasyBuild is a software build and installation framework written in Python that allows you to install software in a structured, repeatable and robust way.

You can use EasyBuild to configure your software environment and install your own packages locally.

EasyBuild usage

Interactive

Reserve an interactive session:

salloc -A COMPUTE_ACCOUNT -t 01:00:00 -q dev --res cpudev -p cpu -N 1

The example above will allocate one CPU node in interactive mode (dev QoS with cpudev reservation). Load the EasyBuild module as in below script.

module load EasyBuild

export EASYBUILD_PREFIX=$HOME/install
export EASYBUILD_BUILDPATH=/dev/shm
export EASYBUILD_SOURCES=/apps/sources

eb -r QuantumESPRESSO-6.7-foss-2021a.eb

Batch

EasyBuild can also be used in a batch job using Slurm. The script below install QuantumESPRESSO package on one CPU node allocated for 1h.

#!/bin/bash -l
#SBATCH -N 1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=1
#SBATCH -p cpu
#SBATCH -q short

#Load EasyBuild module
module load EasyBuild

#Check EasyBuild version
eb --version

#Set install configuration
export EASYBUILD_PREFIX=$HOME/install
export EASYBUILD_BUILDPATH=/dev/shm
export EASYBUILD_SOURCES=/apps/sources

#Search for QuantumESPRESSO easyconfig files
eb -S '^QuantumESPRESSO.*foss-2021a'

#Inspecting easyconfigs
eb --show-ec QuantumESPRESSO-6.7-foss-2021a.eb

#Dry run (without installing)
eb -D QuantumESPRESSO-6.7-foss-2021a.eb

#Check the missing dependencies (if there is any)
eb -M QuantumESPRESSO-6.7-foss-2021a.eb

#Inspecting install procedures
eb -x QuantumESPRESSO-6.7-foss-2021a.eb

#Install QuantumESPRESSO with EasyBuild
eb -r QuantumESPRESSO-6.7-foss-2021a.eb