Nick J. Browning

Issue with Hydration Free Energies with OpenMM & OpenMMTools

9

Hey guys, I was recommended to post this issue here by @jchodera. I've been trying to use openmmtools' alchemy.py code to compute solvation free energies of an ethanol molecule in...

Any chance you could update this for Windows11? I've installed the latest Windows driver kit. I'm getting an error while building stating that "Windows7 is not a supported OS version."

ccsd(t) forces not included

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Hello, after using your example_loader file, it seems that the ccsd(t)_cbs.forces key is missing from the hd5 dump.

Building in write-disabled containerized environments.

1

At CSCS we have moved onto using images for providing software stacks. These images are mounted into a read-only directory. This creates an issue with Sphericart, since we attempt to...

Allow device compilation without GPU available #116

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Simply changed `CUDA_ARCHITECTURES native` to `CUDA_ARCHITECTURES all` in sphericart/CMakeLists.txt. Should allow "offline" compilation.

fix to build system to limit number of threads #115

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Now uses at most 8 threads.

Templated CUDA Kernel

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This PR includes templated CUDA code to (hopefully) allow NVCC to better optimise compute, compute_with_gradients and compute_with_hessians.

When loading a default view via `uenv` from an image built with `stackinator`, only `/user-environment/env/default/lib` is added to `LD_LIBRARY_FLAGS`. We should also add `lib64` to `LD_LIBRARY_PATH` as well.