diff --git a/.gitignore b/.gitignore index 94568a6fe..f4f4c268d 100644 --- a/.gitignore +++ b/.gitignore @@ -158,7 +158,7 @@ local_config.yml local_config_inference.yml local_config_filtering.yml temp1.py -temp5.py +temp2.py temp3.py temp4.py temp5.py diff --git a/Dockerfile b/Dockerfile index d96c7674b..464ed00f5 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,7 +1,7 @@ # Stage 1: Build Environment Setup -FROM nvidia/cuda:11.7.1-devel-ubuntu22.04 as builder +FROM nvidia/cuda:11.7.1-devel-ubuntu22.04 AS builder -RUN apt-get update -y && apt-get install -y wget curl git tar bzip2 unzip && rm -rf /var/lib/apt/lists/* +RUN apt-get update -y && apt-get install -y gcc wget curl git tar bzip2 unzip && rm -rf /var/lib/apt/lists/* # Create a user ENV APPUSER="appuser" @@ -25,12 +25,6 @@ RUN ~/bin/micromamba env create --file $ENV_FILE_NAME && ~/bin/micromamba clean # Copy application code COPY --chown=$APPUSER:$APPUSER . $HOME/$DIR_NAME -# Download models -# These should download automatically on first inference -# RUN curl -L -o diffdock_models_v1.1.zip "https://www.dropbox.com/scl/fi/drg90rst8uhd2633tyou0/diffdock_models.zip?rlkey=afzq4kuqor2jb8adah41ro2lz&dl=1" \ -# && mkdir -p $HOME/$DIR_NAME/workdir \ -# && unzip diffdock_models_v1.1.zip -d $HOME/$DIR_NAME/workdir - # Stage 2: Runtime Environment FROM nvidia/cuda:11.7.1-runtime-ubuntu22.04 diff --git a/environment.yml b/environment.yml index 22a4c89f0..1a9f8a6c7 100644 --- a/environment.yml +++ b/environment.yml @@ -8,29 +8,26 @@ channels: dependencies: - python=3.9.18 - pip + - python-devtools # Need older setuptools for openfold - setuptools=69.5.1 + # ProDy needs to be installed with conda + - prody==2.2.0 + - scipy==1.12.0 # Need to install torch in order to build openfold, so install it first - pip: - --extra-index-url https://download.pytorch.org/whl/cu117 - --find-links https://pytorch-geometric.com/whl/torch-1.13.1+cu117.html - torch==1.13.1+cu117 - - pip: - - --extra-index-url https://download.pytorch.org/whl/cu117 - - --find-links https://pytorch-geometric.com/whl/torch-1.13.1+cu117.html - dllogger @ git+https://github.com/NVIDIA/dllogger.git - e3nn==0.5.1 - fair-esm[esmfold]==2.0.0 - networkx==2.8.4 - - openfold @ git+https://github.com/aqlaboratory/openfold.git@4b41059694619831a7db195b7e0988fc4ff3a307 - pandas==1.5.1 - - prody==2.2.0 - - prody==2.2.0 - pybind11==2.11.1 - pytorch-lightning==1.9.5 - rdkit==2022.03.3 - scikit-learn==1.1.0 - - scipy==1.12.0 - torch==1.13.1+cu117 - torch-cluster==1.6.0+pt113cu117 - torch-geometric==2.2.0 @@ -38,6 +35,8 @@ dependencies: - torch-sparse==0.6.16+pt113cu117 - torch-spline-conv==1.2.1+pt113cu117 - torchmetrics==0.11.0 + - pip: + - openfold @ git+https://github.com/aqlaboratory/openfold.git@4b41059694619831a7db195b7e0988fc4ff3a307 - pip: - gradio==3.50.* - requests