TorchForce object has no attribute addGlobalParameter

[dominicrufa]

I'm trying to make a mixed system and tether a scale to the TorchForce as described here but I'm seeing
. specifically, there is no addGlobalParameter when i dir(openmmtorch.TorchForce). the openmmtorch is coming from the latest conda install

[peastman]

It looks like that feature just missed getting into the 0.1 release. We should do a new release.

[dominicrufa]

is this already cut on the source repo? i think @jaimergp can build the packages for conda.

[dominicrufa]

@peastman , @jaimergp built a new openmm-torch (attached) from the current master. it is conda-installable via

conda create -n openmm-torch-0.2rc1 file.tar.gz
conda activate openmm-torch-0.2rc1
conda update --all -c conda-forge/label/openmm_rc -c conda-forge

,but it still doesnt have addGlobalParameter attr with the TorchForce. could you take a look?

openmm-torch-0.2rc1-py39h64e9529_0.tar.gz

[peastman]

Looks like we need to update the Python binding to include those methods. Let me add that!

[peastman]

I just submitted a PR with the fix. Can you test it and verify it fixes the problem for you?

[dominicrufa]

ive been having trouble installing this from source. I'll only be able to test opencl if i can get manage to do that, though

[peastman]

That's fine. It only has changes to the Python wrapper, so it doesn't matter what platform you use.

[dominicrufa]

>>> dir(openmmtorch.TorchForce)
['__class__', '__copy__', '__deepcopy__', '__delattr__', '__dict__', '__dir__', '__doc__', '__eq__', '__format__', '__ge__', '__getattribute__', '__getstate__', '__gt__', '__hash__', '__init__', '__init_subclass__', '__le__', '__lt__', '__module__', '__ne__', '__new__', '__reduce__', '__reduce_ex__', '__repr__', '__setattr__', '__setstate__', '__sizeof__', '__str__', '__subclasshook__', '__swig_destroy__', '__weakref__', 'addGlobalParameter', 'cast', 'getFile', 'getForceGroup', 'getGlobalParameterDefaultValue', 'getGlobalParameterName', 'getNumGlobalParameters', 'isinstance', 'setForceGroup', 'setGlobalParameterDefaultValue', 'setGlobalParameterName', 'setUsesPeriodicBoundaryConditions', 'thisown', 'usesPeriodicBoundaryConditions']

alright i was able to get opencl necessaries to install the PR from source after some troubles, and it seems that the appropriate python wrappers are in and define addGlobalParameter and the other necessary methods. @peastman, could you merge when you can? @jaimergp , could you build the conda package at your earliest convenience?

[peastman]

Merged!

[mikemhenry]

Thanks! Would you mind cutting a release os it gets picked up by conda-forge?

[jaimergp]

We'll need a tag + GitHub release for that.