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Feature optimise openmm #139
Commits on Dec 21, 2023
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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
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Commits on Dec 22, 2023
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Updated lambda lever to be able to work with updateSomeParametersInCo…
…ntext for bond, angle and torsion forces
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Commits on Dec 24, 2023
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Updated the ghost_14 force to use updateSomeParametersInContext
All the forces now use this, which has sped things up a lot
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Commits on Dec 25, 2023
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Added a short-cut around a simple morph, calculating it directly rath…
…er than via a SireCAS::Expression
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Commits on Dec 28, 2023
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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
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Commits on Dec 30, 2023
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Commits on Dec 31, 2023
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Updated setup.py to use Visual Studio 2022 by default. This should be…
… installed on the Windows GH Actions runners.
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Updated the Windows source build instructions to use Visual Studio di…
…rectly. [ci skip]
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Commits on Jan 1, 2024
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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
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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.
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That didn't work - try this - setting the compiler version using
conda_build_config.yaml
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Commits on Jan 2, 2024
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