dev.eessi.io-espresso

Repository for pre-release builds of ESPResSo. Builds are deployed to the dev.eessi.io repository.

Run workflow with the bot

See our wiki.

Run workflow locally

source /cvmfs/software.eessi.io/versions/2025.06/init/bash
module load EasyBuild/5.1.2
eb easyconfigs/ESPResSo-foss-2025a-software-commit.eb \
   --include-easyblocks=easyconfigs/e/ESPResSo/espresso.py \
   --software-commit=dfda2d8 --max-parallel $(nproc)
module use ~/.local/easybuild/modules/all
module spider ESPResSo
module load ESPResSo/dfda2d8-foss-2025a

Build missing dependencies locally

source /cvmfs/software.eessi.io/versions/2025.06/init/bash
module load EasyBuild/5.1.2
eb easybuild/easyconfigs/b/Boost.MPI/Boost.MPI-1.88.0-gompi-2025a.eb \
   --dump-test-report=Boost.MPI-1.88.0-gompi-2025a_$(date "+%Y%m%d").md \
   --robot --max-parallel $(nproc)
module use ~/.local/easybuild/modules/all
module spider Boost.MPI
eb easyconfigs/ESPResSo-foss-2025a-software-commit.eb \
   --include-easyblocks=easyconfigs/e/ESPResSo/espresso.py \
   --software-commit=dfda2d8 --max-parallel $(nproc)
module load ESPResSo/dfda2d8-foss-2025a
python -c 'import numpy, espressomd;print(f"numpy {numpy.__version__}, ESPResSo {espressomd.__version__}")'

Contribute missing dependencies upstream

• contribute the easyconfig with a test report (instructions, example: easybuilders/easybuild-easyconfigs#24421)
• add easyconfig to the software layer (instructions, example: EESSI/software-layer#1279)
• deploy new software (instructions)

Migrate to a newer toolchain

• go to the top-level directory of your local dev.eessi.io-espresso fork
• select new foss toolchain version, e.g. 2025a, and create the corresponding easyconfig file using any available older easyconfig file from that toolchain, e.g. cp easyconfigs/ESPResSo-foss-2023b-software-commit.eb easyconfigs/ESPResSo-foss-2025a-software-commit.eb
• select the software layer version that ships the selected toolchain version (see EESSI versions), and create the corresponding easystack file with the updated EasyBuild version, e.g. cp easystacks/software.eessi.io/2023.06/espresso-eb-5.1.0-dev.yml easystacks/software.eessi.io/2025.06/espresso-eb-5.1.2-dev.yml
• lookup GCC version for that toolchain version (toolchain list)
• for each ESPResSo dependency, find the dependency version that matches the GCC version or toolchain version
  • use module spider followed by the dependency name, or the online database of supported software (example: c/CMake)
  • toolchains GCCcore, GCC, gfbf, and gompi are subsets of foss (dependency tree), therefore package variants matched by a module spider search from any of these base toolchains can be ingested by a foss easyconfig
• source the chosen software layer version, e.g. source /cvmfs/software.eessi.io/versions/2025.06/init/bash
• load the chosen EasyBuild version, e.g. module load EasyBuild/5.1.2
• make sure that GCC and other modules are not loaded!
• make sure you are not in a Python environment!
• run eb easyconfigs/ESPResSo-foss-2025a-software-commit.eb