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Upgrade runner environment#152

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pm-blanco merged 1 commit into
pyMBE-dev:mainfrom
jngrad:runner_updates
Jul 2, 2026
Merged

Upgrade runner environment#152
pm-blanco merged 1 commit into
pyMBE-dev:mainfrom
jngrad:runner_updates

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@jngrad

@jngrad jngrad commented Jul 2, 2026

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@jngrad jngrad requested a review from pm-blanco July 2, 2026 15:21
@jngrad

jngrad commented Jul 2, 2026

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I gave the matrix options more generic names, so that we can later decide to write eessi_modules: ESPResSo/4.2.2-foss-2023b LAMMPS/29Aug2024-foss-2023b-kokkos to get both ESPResSo and LAMMPS in the same testsuite, or any other package that is too time-consuming to install via pip install. Alternatively, we could modify the job matrix with LAMMPS-only packages; that would be cleaner in my opinion, since pyMBE should be able to run with either engine even when the other engine is missing.

jngrad
jngrad commented Jul 2, 2026
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Comment thread testsuite/CTestTestfile.cmake

cmake_minimum_required(VERSION 3.22.1)
find_package(Python 3.8 REQUIRED COMPONENTS Interpreter NumPy)
find_package(Python 3.8 REQUIRED COMPONENTS Interpreter)

@jngrad jngrad Jul 2, 2026

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The NumPy option was actually superfluous. It instructs CMake to search for NumPy header files, but those are not actually needed, since we are not compiling any source code. The presence of NumPy here can trigger a CMake runtime error on HPC clusters under unclear (and hard to reproduce) circumstances.

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pm-blanco commented Jul 2, 2026

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LGTM

@pm-blanco pm-blanco merged commit d6a9d07 into pyMBE-dev:main Jul 2, 2026
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@jngrad jngrad deleted the runner_updates branch July 3, 2026 09:56
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