From afcbe74686444726a8429c0bf53f71f0ab822de0 Mon Sep 17 00:00:00 2001 From: Calvin Date: Wed, 1 Nov 2023 17:57:03 +0200 Subject: [PATCH] Adjusted Dockerfile_rmgpy to work with current PyCall version --- .github/workflows/docker_build.yml | 2 +- devtools/Dockerfile => Dockerfile | 0 devtools/Dockerfile_rmgpy | 3 ++- 3 files changed, 3 insertions(+), 2 deletions(-) rename devtools/Dockerfile => Dockerfile (100%) diff --git a/.github/workflows/docker_build.yml b/.github/workflows/docker_build.yml index 97bc5427..c86c0a85 100644 --- a/.github/workflows/docker_build.yml +++ b/.github/workflows/docker_build.yml @@ -29,7 +29,7 @@ jobs: uses: docker/build-push-action@v2 with: context: . - file: ./devtools/Dockerfile + file: ./Dockerfile push: false build-and-push: diff --git a/devtools/Dockerfile b/Dockerfile similarity index 100% rename from devtools/Dockerfile rename to Dockerfile diff --git a/devtools/Dockerfile_rmgpy b/devtools/Dockerfile_rmgpy index 99057312..0bdb0e69 100644 --- a/devtools/Dockerfile_rmgpy +++ b/devtools/Dockerfile_rmgpy @@ -64,6 +64,7 @@ WORKDIR /home/rmguser/Code/RMG-Py # Install RMG-Py and then clean up the micromamba cache RUN micromamba create -y -f environment.yml && \ + micromamba install -n rmg_env -c conda-forge conda && \ micromamba clean --all -f -y # Activate the RMG environment @@ -88,7 +89,7 @@ RUN make \ # The extra arguments are required to install PyCall and RMS in this Dockerfile. Will not work without them. # Final command is to compile the RMS during Docker build - This will reduce the time it takes to run RMS for the first time RUN touch /opt/conda/envs/rmg_env/condarc-julia.yml -RUN CONDA_JL_CONDA_EXE=/bin/micromamba julia -e 'using Pkg;Pkg.add(PackageSpec(name="PyCall", rev="master")); Pkg.build("PyCall"); Pkg.add(PackageSpec(name="ReactionMechanismSimulator", rev="main"))' \ +RUN CONDA_JL_CONDA_EXE=/bin/micromamba julia -e 'ENV["CONDA_JL_CONDA_EXE"]="/opt/conda/envs/rmg_env/bin/conda";using Pkg;Pkg.add(PackageSpec(name="PyCall", rev="master")); Pkg.build("PyCall"); Pkg.add(PackageSpec(name="ReactionMechanismSimulator", rev="main"))' \ && python -c "import julia; julia.install(); import diffeqpy; diffeqpy.install()" \ && python-jl -c "from pyrms import rms"