mirror of
https://github.com/OpenFreeEnergy/openfe.git
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e8492ea43c
* debug script for people to test openmm * Added news entry * added checking which platforms can do mixed p * fix typo in debug script * added how to run script * point to new showcase * give full path to assests to avoid copying notebooking into build env * rerun ci * fix mypy env * looks like we still need to pin mypy but can relax python --------- Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com>
32 lines
929 B
Bash
Executable File
32 lines
929 B
Bash
Executable File
#!/usr/bin/env bash
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echo "Run this script with your conda env activated"
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echo "Invoke the script like this: "
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echo "./debug_openmm.sh | tee -a debug.log"
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echo "Then send us debug.log"
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set -euo pipefail
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date
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which -a python
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conda info -a || echo "no conda"
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mamba info -a || echo "no mamba"
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micromamba info || echo "no micromamba"
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nvidia-smi || echo "no nvidia-smi, are you on a gpu node?"
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echo "test openmm"
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python -m openmm.testInstallation || echo "testing openmm"
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echo "checking plugin load failures"
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python -c "import openmm; print(openmm.Platform.getPluginLoadFailures())" || echo "plugin load failures"
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echo "checking which platforms support mixed precision"
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python -c "import openmmtools; [print(_.getName()) for _ in openmmtools.utils.get_available_platforms(minimum_precision='mixed')]" || echo "openmm errors"
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conda list || echo "no conda"
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mamba list || echo "no mamba"
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micromamba list || echo "no micromamba"
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