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Feature optimise openmm #139

Merged
merged 18 commits into from
Jan 2, 2024
Merged

Feature optimise openmm #139

merged 18 commits into from
Jan 2, 2024

Commits on Dec 21, 2023

  1. Put proper guards around the updateSomeParametersInContext calls

    Also added automatic detection of the right platform to the OpenMM tests.
    This lets me catch errors on OpenCL, rather than missing them becuase
    it was all reference or CPU
    chryswoods committed Dec 21, 2023
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Commits on Dec 22, 2023

  1. Updated lambda lever to be able to work with updateSomeParametersInCo…

    …ntext for
    
    bond, angle and torsion forces
    chryswoods committed Dec 22, 2023
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Commits on Dec 24, 2023

  1. Updated the ghost_14 force to use updateSomeParametersInContext

    All the forces now use this, which has sped things up a lot
    chryswoods committed Dec 24, 2023
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Commits on Dec 25, 2023

  1. Added a short-cut around a simple morph, calculating it directly rath…

    …er than
    
    via a SireCAS::Expression
    chryswoods committed Dec 25, 2023
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Commits on Dec 28, 2023

  1. Added a .step(num_steps: int) function to the .dynamics() object …

    …so that it
    
    is easier to perform just steps of dynamics without any extra overhead.
    
    This is as fast as calling step on the underlying OpenMM integrator. It lets
    us do lambda scans using the dynamics interface
    chryswoods committed Dec 28, 2023
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Commits on Dec 30, 2023

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Commits on Dec 31, 2023

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  4. Updated setup.py to use Visual Studio 2022 by default. This should be…

    … installed on the Windows GH Actions runners.
    chryswoods committed Dec 31, 2023
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Commits on Jan 1, 2024

  1. Realised that the issue was the difference in compiler version on Lin…

    …ux. Some minor changes, plus fixing the version of gcc to be the same as used on conda-forge
    chryswoods committed Jan 1, 2024
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  2. Forgot that conda build sets the compiler in a different place. Tryin…

    …g this to set the
    
    compiler version on Linux, while hopefully leaving it alone for other OSs.
    
    This does work - a local test shows that gemmi now passes when the compiler versions
    match.
    chryswoods committed Jan 1, 2024
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  3. That didn't work - try this - setting the compiler version using

    conda_build_config.yaml
    chryswoods committed Jan 1, 2024
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Commits on Jan 2, 2024

  1. Updated the changelog

    [ci skip]
    chryswoods committed Jan 2, 2024
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