diff --git a/.github/dependabot.yml b/.github/dependabot.yml new file mode 100644 index 00000000..ae992e33 --- /dev/null +++ b/.github/dependabot.yml @@ -0,0 +1,7 @@ +version: 2 +updates: + + - package-ecosystem: "github-actions" + directory: "/" + schedule: + interval: "daily" diff --git a/.github/workflows/docker-image.yml b/.github/workflows/docker-image.yml index b8ce53bb..44a422ae 100644 --- a/.github/workflows/docker-image.yml +++ b/.github/workflows/docker-image.yml @@ -10,6 +10,6 @@ jobs: build: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v4 - name: Build the Docker image run: docker build . --file Dockerfile --tag openfold:$(date +%s) \ No newline at end of file diff --git a/Dockerfile b/Dockerfile index 207a3b0d..fe6b6d1f 100644 --- a/Dockerfile +++ b/Dockerfile @@ -13,15 +13,15 @@ RUN apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/ RUN apt-get update && apt-get install -y wget libxml2 cuda-minimal-build-11-3 libcusparse-dev-11-3 libcublas-dev-11-3 libcusolver-dev-11-3 git RUN wget -P /tmp \ - "https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh" \ - && bash /tmp/Miniconda3-latest-Linux-x86_64.sh -b -p /opt/conda \ - && rm /tmp/Miniconda3-latest-Linux-x86_64.sh + "https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-Linux-x86_64.sh" \ + && bash /tmp/Miniforge3-Linux-x86_64.sh -b -p /opt/conda \ + && rm /tmp/Miniforge3-Linux-x86_64.sh ENV PATH /opt/conda/bin:$PATH COPY environment.yml /opt/openfold/environment.yml # installing into the base environment since the docker container wont do anything other than run openfold -RUN conda env update -n base --file /opt/openfold/environment.yml && conda clean --all +RUN mamba env update -n base --file /opt/openfold/environment.yml && mamba clean --all COPY openfold /opt/openfold/openfold COPY scripts /opt/openfold/scripts diff --git a/environment.yml b/environment.yml index 7bb387fe..ecb2bc84 100644 --- a/environment.yml +++ b/environment.yml @@ -2,35 +2,32 @@ name: openfold_venv channels: - conda-forge - bioconda - - pytorch dependencies: - - conda-forge::python=3.9 - - conda-forge::setuptools=59.5.0 - - conda-forge::pip - - conda-forge::cudatoolkit==11.3.* - - conda-forge::openmm=7.7.0 - - conda-forge::pdbfixer - - conda-forge::awscli - - conda-forge::biopython==1.79 - - conda-forge::ninja - - conda-forge::numpy==1.21.2 - - conda-forge::scipy==1.7.1 - - conda-forge::pyyaml==5.4.1 - - conda-forge::packaging - - conda-forge::tqdm==4.62.2 - - conda-forge::typing-extensions==3.10.0.2 + - python=3.9 + - setuptools=59.5.0 + - pip + - openmm=7.7 + - pdbfixer + - cudatoolkit==11.3.* + - pytorch=1.12.* + - pytorch-lightning==1.5.10 + - biopython==1.79 + - numpy==1.21 + - PyYAML==5.4.1 + - requests + - scipy==1.7 + - tqdm==4.62.2 + - typing-extensions==3.10 + - wandb==0.12.21 + - modelcif==0.7 + - awscli + - bioconda::aria2 - bioconda::hmmer==3.3.2 - bioconda::hhsuite==3.3.0 - bioconda::kalign2==2.04 - - bioconda::aria2 - - pytorch::pytorch=1.12.* - pip: - - deepspeed==0.5.10 - - dm-tree==0.1.6 - - ml-collections==0.1.0 - - requests==2.26.0 - - pytorch_lightning==1.5.10 - - wandb==0.12.21 - - modelcif==0.7 + - deepspeed==0.5.10 # can this be updated? + - dm-tree==0.1.6 # 0.1.6 yanked from conda-forge - update? + - ml-collections==0.1.0 # 0.1.1 is oldest available on conda-forge - update? - git+https://github.com/NVIDIA/dllogger.git - - git+https://github.com/Dao-AILab/flash-attention.git@5b838a8bef + - git+https://github.com/Dao-AILab/flash-attention.git@5b838a8