Mercurial > repos > galaxy-australia > alphafold2
comparison docker/Dockerfile @ 1:6c92e000d684 draft
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
| author | galaxy-australia |
|---|---|
| date | Tue, 01 Mar 2022 02:53:05 +0000 |
| parents | |
| children |
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| 0:7ae9d78b06f5 | 1:6c92e000d684 |
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| 1 FROM clairemcwhite/alphafold | |
| 2 | |
| 3 ARG CUDA=11.2 | |
| 4 ARG CUDA_FULL=11.2.2 | |
| 5 | |
| 6 # Copy in updated alphafold repo (last commit 05/11/2021) | |
| 7 # https://github.com/deepmind/alphafold/tree/be37a41d6f83e4145bd4912cbe8bf6a24af80c29 | |
| 8 RUN rm -rf /app/alphafold/alphafold | |
| 9 COPY alphafold /app/alphafold/ | |
| 10 | |
| 11 RUN conda update -qy conda \ | |
| 12 && conda install -y -c conda-forge \ | |
| 13 openmm=7.5.1 \ | |
| 14 cudatoolkit==${CUDA_FULL} \ | |
| 15 pdbfixer \ | |
| 16 pip \ | |
| 17 python=3.7 | |
| 18 | |
| 19 RUN wget -q -P /app/alphafold/alphafold/common/ \ | |
| 20 https://git.scicore.unibas.ch/schwede/openstructure/-/raw/7102c63615b64735c4941278d92b554ec94415f8/modules/mol/alg/src/stereo_chemical_props.txt | |
| 21 | |
| 22 # Fix correct jax version for Cuda 11.2: https://github.com/google/jax/issues/5668 | |
| 23 RUN pip3 install --upgrade pip \ | |
| 24 && pip3 install -r /app/alphafold/requirements.txt \ | |
| 25 && pip3 install --upgrade jax jaxlib==0.1.61+cuda112 -f \ | |
| 26 https://storage.googleapis.com/jax-releases/jax_releases.html |