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microsoft / AI2BMD

AI-powered ab initio biomolecular dynamics simulation
MIT License
394 stars 46 forks source link

Provide environment file or docker container to install and run ViSNet? #23

Closed sarmaier closed 1 week ago

sarmaier commented 1 week ago

Hello! I have been trying to install and train VisNet (using the VisNet branch), but have been having trouble with dependencies. Would it be possible to upload a relevant environment.yml file or a docker container to properly install and run this code? Thanks so much for all your work so far!

sarmaier commented 1 week ago

I realized I needed to downgrade pip and downgrade MKL. Thanks!

CellLz commented 1 week ago

Just need to docker pull ghcr.io/microsoft/ai2bmd:latest Then enter the container to run conda activate base You will get all the environment variables. You need to use conda to manage the dependency, rather than pip.