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Update Dockerfile
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gerritgr authored Nov 2, 2023
1 parent 312f6bf commit 3971a48
Showing 1 changed file with 3 additions and 2 deletions.
5 changes: 3 additions & 2 deletions Dockerfile
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Expand Up @@ -3,8 +3,6 @@ FROM jupyter/datascience-notebook
RUN git clone https://github.com/gerritgr/moleculediffusiongan
RUN rm -rf moleculediffusiongan/.git

RUN jupyter nbconvert --to script --output "moleculediffusiongan/main.py" "moleculediffusiongan/main.ipynb"

RUN cd moleculediffusiongan && mamba env create -f environment.yml -n moldiffgan

RUN /opt/conda/envs/moldiffgan/bin/python -m ipykernel install --user --name=moldiffgan
Expand All @@ -13,3 +11,6 @@ RUN mamba clean -ya

RUN conda env export --name moldiffgan > environment_export.yml.txt # txt filending makes sure it is uploaded to wandb
RUN conda env export --name moldiffgan

RUN jupyter nbconvert --to script "moleculediffusiongan/main.ipynb" --output "moleculediffusiongan/main.py"

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