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test_pipeline.py

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    • Gerardo Tauriello's avatar
    SCHWED-4333: remove early inf-catch as OpenMM may recover from it.
    Gerardo Tauriello authored 
    Instead, we catch the exception thrown when energy minimization fails. OpenMM
can recover from inf-energy which appears due to clashing hydrogens.
    fa1f00e3
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    Gerardo Tauriello's avatar fa1f00e3
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    test_pipeline.py 24.70 KiB