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Drop support for NumPy 1.26 - #156
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jngrad
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Oct 27, 2026
| run: | | ||
| export NUM_PROC=$(nproc) | ||
| export OMP_PROC_BIND=false OMP_NUM_THREADS=1 | ||
| export PRTE_MCA_hwloc_default_binding_policy=none |
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This new addition has become necessary with OpenMPI 5, where PRRTE by default binds two ESPResSo processes to the same CPU core, causing congestion. Documentation: 17.1.2.6.5. Defaults for Mapping, Ranking, and Binding.
We will soon update pypresso to disable core pinning, but since pyMBE doesn't use the pypresso script, we need to hardcode it here. HTCondor and slurm users don't typically need to set these environment variables, since they are configured globally by the IT team.
jngrad
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Oct 27, 2026
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| numpy>=2.2.4 | ||
| pandas>=3.0.3 | ||
| pint>=0.25.2 | ||
| pint-pandas>=0.8.0 | ||
| biopandas==0.5.2 | ||
| scipy>=1.16.0 | ||
| matplotlib>=3.10.5 | ||
| pydantic>=2.11.9 |
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These new version requirements were chosen to satisfy both Ubuntu 26.04 and EESSI foss/2025a.
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