Raimondas Galvelis

As a short-term fix, I'll move `import torchani` into the classes.

On Tuesday, we decided: - Move the top level import into classes/functions as a short-term fix -- #45 - Refactor the wrapper of `ANISymmetryFunctions`, so it doesn't depend on TorchANI...

OpenMM states files doesn't store the number of steps, just a simulation time. I guess, the rational is that OpenMM have variable-timestep integrators. So, when you restart a simulation from...

After https://github.com/openmm/openmm/pull/3248 is merged and released, we can solve this issues.

@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?

@peastman I have remove `pocl` for MacOS, but now the OpenCL test fail because ``` exception: No compatible OpenCL platform is available ```

I have disabled the OpenCL test on MacOS. I have no experience with MacOS to fix that.

@peastman could you review?

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...

You can override the CUDA detection: https://conda.io/projects/conda/en/latest/user-guide/tasks/manage-virtual.html#overriding-detected-packages