Build q‐e‐sirius on Daint.Alps

We mostly follow the CSCS guideline for building Quantum ESPRESSO.

• Create and jump into working directory:

mkdir qe-sirius-project && cd qe-sirius-project

• Clone source codes:

git clone [email protected]:electronic-structure/SIRIUS.git
git clone [email protected]:electronic-structure/q-e-sirius.git

• Clone spack-1.0.2:

git clone --branch v1.0.2 https://github.com/spack/spack.git

This is a recommended version because UENV for q-e-sirius (after rebase on qe7.5) is also based on this version. It is also recommended to keep separate versions of Spack for separate development projects to avoid any dependency conflicts. Also, don't forget to remove ~/.spack/ global config folder because it might conflict with the local environment setup.

• Pull the UENV image on Daint.Alps login nodes (this is done only once):

uenv image pull prgenv-gnu/25.6:v2

• Start the UENV and point Spack to use it as an upstream:

uenv start prgenv-gnu/25.6:v2
source ~/qe-sirius-project/spack/share/spack/setup-env.sh
export SPACK_USER_CONFIG_PATH=/user-environment/config

• (Optionally) check that spack is enabled:

spack find
# this should list you the available packages found in the upstream

spack compiler list
# this should give available compiler:
# -- gcc sles15-aarch64 -------------------------------------------
# [e] [email protected] [^] [email protected]

• Create spack environment file spack.yaml that describes the specifics of how to build qe/sirius (substitute USERNAME with your daint username):

# This is a Spack Environment file.
#
# It describes a set of packages to be installed, along with
# configuration settings.
spack:
  # add package specs to the `specs` list
  specs:
  - sirius@develop               build_type=Release +apps+cuda+fortran+pugixml+tests %gcc  ^openblas
    threads=openmp ^cray-mpich ^libxc@7
  - q-e-sirius@develop-ristretto build_type=Release ~scalapack +libxc hdf5=serial %gcc ^openblas
    threads=openmp ^cray-mpich
  view: true
  concretizer:
    unify: true
    reuse: true
  packages:
    perl:
      externals:
      - spec: [email protected]~cpanm+opcode+open+shared+threads
        prefix: /usr
    git:
      externals:
      - spec: [email protected]~tcltk
        prefix: /usr
    all:
      variants: cuda_arch=90
  develop:
    q-e-sirius:
      spec: q-e-sirius@develop-ristretto
      path: /users/USERNAME/qe-sirius-project/q-e-sirius
    sirius:
      spec: sirius@develop
      path: /users/USERNAME/qe-sirius-project/SIRIUS

• Concretize the environment. This is done whenever spack.yaml changes:



spack -e . concretize -f


* Build the source codes. This is done whenever sources are modified:

spack -e . install

The full installation tree will be located at ./.spack-env/view and the binaries at ./.spack-env/view/bin. Be aware that binaries linked to UENV must have it enabled before they can be run. The robust way to avoid forgetting this is to add --uenv=prgenv-gnu/25.6:v2 to the srun command: srun --uenv=prgenv-gnu/25.6:v2 ...

Older version of qe-sirius (before rebase on qe7.5)

If you want to install a version of q-e-sirius prior to the rebase on qe7.5, follow the previous instructions with the following changes.

• Clone spack-0.23 using:

git clone --branch releases/v0.23 --depth 1 https://github.com/spack/spack.git

This is the recommended version because UENV for q-e-sirius (before rebase on qe7.5) is also based on v0.23.

• Use q-e-sirius/v1.0.1:v2 as your UENV.

• The spack.yaml` to create the spack environment file will be:

# This is a Spack Environment file.
#
# It describes a set of packages to be installed, along with
# configuration settings.
spack:
  # add package specs to the `specs` list
  specs:
  - sirius@develop               build_type=Release +apps+cuda+fortran+pugixml+tests %gcc  ^openblas
    threads=openmp ^cray-mpich ^[email protected]
  - q-e-sirius@develop-ristretto build_type=Release ~scalapack +libxc hdf5=serial %gcc ^openblas
    threads=openmp ^cray-mpich
  view: true
  concretizer:
    unify: true
    reuse: true
  packages:
    all:
      variants: cuda_arch=90
  develop:
    q-e-sirius:
      spec: q-e-sirius@develop-ristretto
      path: /users/USERNAME/qe-sirius-project/q-e-sirius
    sirius:
      spec: sirius@develop
      path: /users/USERNAME/qe-sirius-project/SIRIUS

To enable the binaries linked to this UENV add --uenv=q-e-sirius/v1.0.1:v2 to the srun command: srun --uenv=q-e-sirius/v1.0.1:v2 ...