diff --git a/workflow/docker/pulldown.dockerfile b/workflow/docker/pulldown.dockerfile index 7e7d06e..ba99187 100644 --- a/workflow/docker/pulldown.dockerfile +++ b/workflow/docker/pulldown.dockerfile @@ -50,8 +50,7 @@ RUN wget -q -P /tmp \ ENV PATH="/opt/conda/bin:$PATH" ENV LD_LIBRARY_PATH="/opt/conda/lib:$LD_LIBRARY_PATH" -RUN conda install -qy conda==23.5.2 \ - && conda install -y -c conda-forge -c bioconda \ +RUN conda install -y -c conda-forge -c bioconda \ openmm==8.0 \ cudatoolkit==${CUDA_VERSION} \ pdbfixer==1.9 \ @@ -70,7 +69,7 @@ RUN pip3 install --upgrade pip --no-cache-dir \ && pip3 install --upgrade --no-cache-dir \ alphapulldown==1.0.4 \ pytest \ - "jax[cuda11_pip]" \ + jax==0.4.23 \ jaxlib==0.4.23 \ -f https://storage.googleapis.com/jax-releases/jaxlib_nightly_cuda_releases.html diff --git a/workflow/source/alphafold_inference.py b/workflow/source/alphafold_inference.py index bfcb77e..e8ed1c8 100644 --- a/workflow/source/alphafold_inference.py +++ b/workflow/source/alphafold_inference.py @@ -198,9 +198,7 @@ def predict_multimer( flags_dict["gradient_msa_depth"] = gradient_msa_depth flags_dict["model_names_custom"] = model_names flags_dict["msa_depth"] = msa_depth - - - if not isinstance(multimer, MultimericObject): + else: multimer.input_seqs = [multimer.sequence] model_runners, random_seed = create_model_runners_and_random_seed(**flags_dict)