diff --git a/.github/workflows/quip-full.yml b/.github/workflows/quip-full.yml new file mode 100644 index 0000000..482ba0a --- /dev/null +++ b/.github/workflows/quip-full.yml @@ -0,0 +1,38 @@ +name: Build full three stage QUIP image + +on: [ push ] + +jobs: + + build: + + runs-on: ubuntu-latest + + steps: + - uses: actions/checkout@v2 + + - name: Log in to Docker Hub + uses: docker/login-action@v1 + with: + username: ${{ secrets.DOCKER_USERNAME }} + password: ${{ secrets.DOCKER_PASSWORD }} + + # Pull the latest version of the image + # in order to use unchanged layers + - name: pull last version of image + run: docker pull libatomsquip/quip:latest || true + + - name: Build quip-base + run: | + docker build --tag libatomsquip/quip-base:latest --cache-from libatomsquip/quip quip-base + docker push libatomsquip/quip-base:latest + + - name: Build quip-gap + run: | + docker build --tag libatomsquip/quip-gap:latest --cache-from libatomsquip/quip quip-gap + docker push libatomsquip/quip-gap:latest + + - name: Build quip + run: | + docker build --tag libatomsquip/quip:latest --cache-from libatomsquip/quip quip + docker push libatomsquip/quip:latest \ No newline at end of file diff --git a/quip-base/Dockerfile b/quip-base/Dockerfile index 5ce4c51..3b1703a 100644 --- a/quip-base/Dockerfile +++ b/quip-base/Dockerfile @@ -133,7 +133,7 @@ RUN mkdir -p ${JULIA_PATH} \ RUN julia -e 'using Pkg;Pkg.REPLMode.pkgstr("registry add https://github.com/JuliaRegistries/General.git")' RUN julia -e 'using Pkg;Pkg.REPLMode.pkgstr("registry add https://github.com/JuliaMolSim/MolSim.git")' -RUN julia -e 'using Pkg;Pkg.REPLMode.pkgstr("add ACE"); using ACE' +RUN julia -e 'using Pkg;Pkg.REPLMode.pkgstr("add ACE@0.8.4"); using ACE' RUN julia -e 'using Pkg;Pkg.REPLMode.pkgstr("add JuLIP"); using JuLIP' RUN julia -e 'using Pkg;Pkg.REPLMode.pkgstr("add ASE"); using ASE' RUN julia -e 'using Pkg;Pkg.REPLMode.pkgstr("add IPFitting"); using IPFitting' diff --git a/quip-gap/Dockerfile b/quip-gap/Dockerfile index 4fc28bb..f778ce8 100644 --- a/quip-gap/Dockerfile +++ b/quip-gap/Dockerfile @@ -32,11 +32,9 @@ RUN make libquip > /dev/null \ ENV QUIP_ARCH linux_x86_64_gfortran_openmp ADD Makefile.inc build/${QUIP_ARCH}/Makefile.inc -RUN pip install src/f90wrap - RUN make \ && make install \ - && make install-quippy + && make install-quippy #################################################################################