openmm-plumed
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openmm
Update the build system and fix CI
- [x] Build system
- [x] Set the project name
- [x] Use official
FindOpenCL(https://cmake.org/cmake/help/latest/module/FindOpenCL.html)
- [x] CI
- [x] Fix for Ubuntu 22.04
- [x] Test multiple versions
- [x] Clean up
@peastman I cannot revive the MacOS tests. The is an issue with OpenCL tests and I cannot fix it. Any ideas about how to fix?
We shouldn't be installing pocl on Mac. There's no need, since OpenCL is built into the OS. The first thing I'd try is removing it.
@peastman I have remove pocl for MacOS, but now the OpenCL test fail because
exception: No compatible OpenCL platform is available
Do you know what kind of GPU the runner has? Perhaps it's configured in a way that prevents it from accessing the GPU?
When running OpenMM CI builds on Mac, we build the OpenCL platform but don't run any tests for it. I don't remember why. Possibly it was for the same reason?
I have disabled the OpenCL test on MacOS. I have no experience with MacOS to fix that.
With OpenMM plugins, we generally don't want to pin the builds to a particular OpenMM version. Every release of the plugin is designed to work with one particular OpenMM release. We don't try to maintain compatibility with older releases, which often isn't possible. And if a new OpenMM release breaks compatibility, we want CI builds of the plugin to start failing immediately so we know we need to update it.
Ideally, we should build tests against the night builds (if ones still exist) of OpenMM. If we notice an incompatibility after the next OpenMM release, it is a bit too late.