Failure to import openmmtorch #67
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Can you post We've been running into a lot of conda issues lately with PyTorch, CUDA, OpenMM, and other packages. See for example torchmd/torchmd-net#266 and conda-forge/openmm-torch-feedstock#48. I'm not sure what the cause is. @RaulPPelaez might have some insight. |
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I do not know what is going on these days. Seems like conda is falling apart -.- Please provide the commands you ran from a clean environment and the result of conda-list so we can provide more help. Be careful with settings like CONDA_CUDA_OVERRIDE, they are tricky and may cause unexpected inconsistencies. For me, running something like this: mamba create -n test openmm-torch "cuda-version>=12" openmm-mlTries to install the cpu versions of pytorch and some other packages, which is incorrect behavior. I also checked with conda and same behavior. mamba create -n test openmm-torch openmm-ml pytorch=*=*cuda*This results in an env in which I can import openmm-ml without issue. There are these commented lines in the openmm-torch feedstock: #run_constrained:
# 2022/02/05 hmaarrfk
# While conda packaging seems to allow us to specify
# constraints on the same package in different lines
# the resulting package doesn't have the ability to
# be specified in multiples lines
# This makes it tricky to use run_exports
# we add the GPU constraint in the run_constrained
# to allow us to have "two" constraints on the
# running package
#- pytorch =*={{ torch_proc_type }}*It really looks to me like that should be uncommented. Lets try... |
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Working on it here conda-forge/openmm-torch-feedstock#49 |
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Thank you both! |
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We have new packages for OpenMM and OpenMM-Torch. Hopefully they fix the problem. Can you try again and see? |
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Confirmed, no problems now, thanks again! |
I'm stuck trying to make dependencies work, related to openmm/openmm-torch#127.
After standard mamba installation of
openmm-mlI get:on trying to
createSystem. I have the same problem with separately installingopenmmtorchand this solution worked. But trying to installopenmm-mlon top of that workingopenmmtorch(which requires using--no-deps) leads to the 'undefined symbol' error fromtorchaniimport, as seen here.The text was updated successfully, but these errors were encountered: