Oliver Barker

Absolute rather than relative path in scripts

1

I've run into a problem with the cd0897b release in that in the scripts that run the simulations the path passed via the -n flag includes the full absolute path...

Support pandas-2

4

Hi, I've run into a problem where the GROMACS jobs all appear to complete successfully but analyze_results.py fails: (PyAutoFEP_Output) [obarker@ccrcb-140996 Output]$ analyze_results.py --input ATR_FEP_6_20230517.tgz --output_uncompress_directory ATR_FEP_6_20230517 --center_molecule=Benchmark All available analysis...

Installation failed (Openfold, CUDA issues)

9

I've been trying to get this installed but it consistently fails at installing Openfold. Following the readme (I had to manually install the packages listed in environment.yml) it all works...

docker.errors.DockerException: Error while fetching server API version: Not supported URL scheme http+docker

4

I've been trying to get my installation working again after upgrading to Ubuntu 24.04 Noble. Running with either my old docker image or a new one built using Ross Walker's...