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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

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chryswoods
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This PR contains some minor changes to move all the OpenMM forces in LambdaLever over to the experimental updateSomeParametersInContext code. It has no impact unless the custom OpenMM is used.

Also bumped the gemmi version so that it can be enabled by default :-)

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
  • I confirm that I have added a test for any new functionality in this pull request: [n/a]
  • I confirm that I have added documentation (e.g. a new tutorial page or detailed guide) for any new functionality in this pull request: [n/a]
  • I confirm that I have added a changelog entry to the changelog (we will add a link to this PR as part of the review): [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

Suggested reviewers:

This doesn't need reviewing - it is a test to see if the bumped gemmi works

@chryswoods
Put proper guards around the updateSomeParametersInContext calls
58cffa7 
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
Updated lambda lever to be able to work with updateSomeParametersInCo…
4e14d01 
…ntext for

bond, angle and torsion forces
@chryswoods
Updated the ghost_14 force to use updateSomeParametersInContext
c5b921d 
All the forces now use this, which has sped things up a lot
@chryswoods
Added a short-cut around a simple morph, calculating it directly rath…
ac629fa 
…er than

via a SireCAS::Expression
@chryswoods
Added a .step(num_steps: int) function to the .dynamics() object …
0725a55 
…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
Updated requirements for gemmi
66e1b8a
@chryswoods
Updated gemmi requirement, plus updated changelog
0d69ba6
@chryswoods
Forgot that conda build sets the compiler in a different place. Tryin…
f42727c 
…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 chryswoods merged commit 64edfe8 into devel Jan 2, 2024
0 of 5 checks passed
@chryswoods chryswoods deleted the feature_optimise_openmm branch January 2, 2024 09:05
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@chryswoods