Nonbonded Slicing v0.2.2

What's Changed

• Uses conda-installed openmm dir by default by @craabreu in #10
• Fix for OpenMM 8.1 by @craabreu in #11
• Make vkFFT source available at compile time by @craabreu in #12
• Moves documentation to GH pages by @craabreu in #13
• Updates CMake configuration by @craabreu in #14
• Fixes how CMake handles the OpenMM version by @craabreu in #15

Full Changelog: v0.1...v0.2.2

Nonbonded Slicing 0.1

This is the first official release.

Content

The SlicedNonbondedForce class inherits all features of OpenMM's NonbondedForce class. It requires specifying the number of particle subsets at creation and has the following additional methods:

1. getNumSubsets: gets the specified number of subsets.
2. getNumSlices: gets the number of energy slices determined by the number of subsets.
3. setParticleSubset: sets the subset of a given particle.
4. getParticleSubset: gets the subset of a given particle.
5. addScalingParameter: add a scaling parameter to the Coulomb and/or Lennard-Jones components of an energy slice.
6. getNumScalingParameters: gets the number of added scaling parameters.
7. getScalingParameter: gets the properties of a given scaling parameter.
8. setScalingParameter: resets the properties of a given scaling parameter.
9. addScalingParameterDerivative: adds computation of energy derivative w.r.t. a given scaling parameter.
10. getScalingParameterDerivativeName: get the scaling parameter corresponding to a given derivative computation.
11. setScalingParameterDerivative: resets the scaling parameters corresponding to a given derivative computation.
12. getNonbondedMethodName: equivalent to getNonbondedMethod, but resulting in a descriptive string instead of an enumerator.
13. setUseCudaFFT: sets whether to use CUDA Toolkit's FFT library in the CUDA platform.
14. getUseCudaFFT: gets whether the CUDA Toolkit's FFT library is being used in the CUDA platform.