Oliver Barker
Oliver Barker
I seem to be encountering this consistently with both the tutorial data and my own systems. Has anyone come up with a fix or workaround? Both the md and rerun...
Adding the package versions in the conda environment: # packages in environment at /work/obarker/anaconda3/envs/PyAutoFEP_Output: # # Name Version Build Channel _libgcc_mutex 0.1 conda_forge conda-forge _openmp_mutex 4.5 2_gnu conda-forge alchemlyb 0.6.0...
Oh, and it's using commit 11da24d
Ah, I see the problem. DataFrame.append() was removed in pandas 2.0. Had a stab at replacing the instances of append on lines 195 and 578 with concat as suggested but...
I've gone back to look at this as I needed to specify the mcs for the current system I'm looking at, and the older version I had been using that...
Full error output from first attempt: Looking in indexes: https://pypi.org/simple, https://download.pytorch.org/whl/cu117 Looking in links: https://pytorch-geometric.com/whl/torch-1.13.1+cu117.html Collecting git+https://github.com/aqlaboratory/openfold.git@4b41059694619831a7db195b7e0988fc4ff3a307 Cloning https://github.com/aqlaboratory/openfold.git (to revision 4b41059694619831a7db195b7e0988fc4ff3a307) to /tmp/pip-req-build-f4m3pp8g Running command git clone --filter=blob:none --quiet...
Full output from second attempt: Collecting openfold@ git+https://github.com/aqlaboratory/openfold.git@4b41059694619831a7db195b7e0988fc4ff3a307 Cloning https://github.com/aqlaboratory/openfold.git (to revision 4b41059694619831a7db195b7e0988fc4ff3a307) to /tmp/pip-install-jbp541x2/openfold_505a5225e2ba4112a59f2eb35c36361c Running command git clone --filter=blob:none --quiet https://github.com/aqlaboratory/openfold.git /tmp/pip-install-jbp541x2/openfold_505a5225e2ba4112a59f2eb35c36361c Running command git rev-parse -q --verify 'sha^4b41059694619831a7db195b7e0988fc4ff3a307'...
Quick follow-up, I realised after posting that the docker-compose-plugin package was a holdover from the prior release. I've purged everything related to docker, reinstalled it (now 27.5.1) and rebuilt the...