From 5a4ba14aed03e27bd5e5b6805704123411acddd1 Mon Sep 17 00:00:00 2001 From: Peter Ercius ncem-gauss jupyter Date: Fri, 5 Sep 2025 09:07:00 -0700 Subject: [PATCH 01/11] update docker builds to python 3.11 --- .github/workflows/docker.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml index fcdb25c0..6bfc6fa1 100644 --- a/.github/workflows/docker.yml +++ b/.github/workflows/docker.yml @@ -15,7 +15,7 @@ jobs: strategy: fail-fast: false matrix: - python-version: ['3.9'] + python-version: ['3.11'] mpi: ['ON', 'OFF'] ipykernel: ['', 'ipykernel'] dev: ['', 'dev'] From 8f5c4961706d0cbbcde0465469321e0cd5ccfce2 Mon Sep 17 00:00:00 2001 From: Peter Ercius ncem-gauss jupyter Date: Fri, 5 Sep 2025 09:08:15 -0700 Subject: [PATCH 02/11] add python 3.7 and 3.8 and 3.14 to skip. Remove 3.13 from skip. --- .github/workflows/build_wheels.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/build_wheels.yml b/.github/workflows/build_wheels.yml index 3a6bcd1d..1fc72886 100644 --- a/.github/workflows/build_wheels.yml +++ b/.github/workflows/build_wheels.yml @@ -10,7 +10,7 @@ on: env: # Only support 64-bit CPython > 3.6 - CIBW_SKIP: "cp36-* pp* *-manylinux_i686 *-musllinux_* *-win32 cp313-*" + CIBW_SKIP: "cp36-* cp37-* cp38-* pp* *-manylinux_i686 *-musllinux_* *-win32 cp314-*" # This has some of the software we need pre-installed on it CIBW_MANYLINUX_X86_64_IMAGE: openchemistry/stempy_wheel_builder_x86_64 From e53cbebd6cd14c6a69283437cc8d48874253b973 Mon Sep 17 00:00:00 2001 From: Peter Ercius ncem-gauss jupyter Date: Fri, 5 Sep 2025 09:19:08 -0700 Subject: [PATCH 03/11] remove if statement --- .github/workflows/docker.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml index 6bfc6fa1..4d8eb2ef 100644 --- a/.github/workflows/docker.yml +++ b/.github/workflows/docker.yml @@ -104,7 +104,7 @@ jobs: - name: Build/push Dockerfile.base uses: docker/build-push-action@v3 - if: ${{ contains(github.event.head_commit.message, 'trigger-ci') || steps.changed-dockerfile-base.outputs.any_changed == 'true'}} + # if: ${{ contains(github.event.head_commit.message, 'trigger-ci') || steps.changed-dockerfile-base.outputs.any_changed == 'true'}} with: context: . file: ./docker/Dockerfile.base From 0e67c09b2d04839f2e5d2d485d049c162da5aa57 Mon Sep 17 00:00:00 2001 From: Peter Ercius ncem-gauss jupyter Date: Fri, 5 Sep 2025 09:27:17 -0700 Subject: [PATCH 04/11] change a file to trigger updating the base image --- docker/Dockerfile.base | 1 + 1 file changed, 1 insertion(+) diff --git a/docker/Dockerfile.base b/docker/Dockerfile.base index d7c959c4..1ac22c6e 100644 --- a/docker/Dockerfile.base +++ b/docker/Dockerfile.base @@ -1,3 +1,4 @@ +# update to use python 3.11 ARG PYTHON_VERSION FROM python:${PYTHON_VERSION} as base From 2c0297f60ea0e32598109bea34eafbdf1356712f Mon Sep 17 00:00:00 2001 From: Peter Ercius ncem-gauss jupyter Date: Fri, 5 Sep 2025 09:48:17 -0700 Subject: [PATCH 05/11] remove DEV from Docker base --- docker/Dockerfile.base | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/docker/Dockerfile.base b/docker/Dockerfile.base index 1ac22c6e..3157b32c 100644 --- a/docker/Dockerfile.base +++ b/docker/Dockerfile.base @@ -11,18 +11,18 @@ COPY ./docker/apt-packages-common.txt /tmp/apt-packages-common.txt # Install dev packages if DEV is set COPY ./docker/apt-packages-dev.txt /tmp/apt-packages-dev.txt -ARG DEV -RUN if [ "$DEV" = "dev" ]; then \ - cat /tmp/apt-packages-common.txt /tmp/apt-packages-dev.txt > /tmp/apt-packages.txt; \ - else \ - cp /tmp/apt-packages-common.txt /tmp/apt-packages.txt; \ - fi && \ - apt-get update && \ - apt-get upgrade --yes && \ - apt-get install --yes \ - $(cat /tmp/apt-packages-common.txt) && \ - apt-get clean all && \ - rm -rf /var/lib/apt/lists/* +#ARG DEV +#RUN if [ "$DEV" = "dev" ]; then \ +# cat /tmp/apt-packages-common.txt /tmp/apt-packages-dev.txt > /tmp/apt-packages.txt; \ +# else \ +# cp /tmp/apt-packages-common.txt /tmp/apt-packages.txt; \ +# fi && \ +# apt-get update && \ +# apt-get upgrade --yes && \ +# apt-get install --yes \ +# $(cat /tmp/apt-packages-common.txt) && \ +# apt-get clean all && \ +# rm -rf /var/lib/apt/lists/* FROM base as mpi From b23edc6d6759c0c329e97a265f29d411945a1708 Mon Sep 17 00:00:00 2001 From: Peter Ercius ncem-gauss jupyter Date: Fri, 5 Sep 2025 10:03:25 -0700 Subject: [PATCH 06/11] Revert "remove DEV from Docker base" This reverts commit 2c0297f60ea0e32598109bea34eafbdf1356712f. --- docker/Dockerfile.base | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/docker/Dockerfile.base b/docker/Dockerfile.base index 3157b32c..1ac22c6e 100644 --- a/docker/Dockerfile.base +++ b/docker/Dockerfile.base @@ -11,18 +11,18 @@ COPY ./docker/apt-packages-common.txt /tmp/apt-packages-common.txt # Install dev packages if DEV is set COPY ./docker/apt-packages-dev.txt /tmp/apt-packages-dev.txt -#ARG DEV -#RUN if [ "$DEV" = "dev" ]; then \ -# cat /tmp/apt-packages-common.txt /tmp/apt-packages-dev.txt > /tmp/apt-packages.txt; \ -# else \ -# cp /tmp/apt-packages-common.txt /tmp/apt-packages.txt; \ -# fi && \ -# apt-get update && \ -# apt-get upgrade --yes && \ -# apt-get install --yes \ -# $(cat /tmp/apt-packages-common.txt) && \ -# apt-get clean all && \ -# rm -rf /var/lib/apt/lists/* +ARG DEV +RUN if [ "$DEV" = "dev" ]; then \ + cat /tmp/apt-packages-common.txt /tmp/apt-packages-dev.txt > /tmp/apt-packages.txt; \ + else \ + cp /tmp/apt-packages-common.txt /tmp/apt-packages.txt; \ + fi && \ + apt-get update && \ + apt-get upgrade --yes && \ + apt-get install --yes \ + $(cat /tmp/apt-packages-common.txt) && \ + apt-get clean all && \ + rm -rf /var/lib/apt/lists/* FROM base as mpi From 518a30d74c0c10bea37e5dc895d419715dfc869a Mon Sep 17 00:00:00 2001 From: Peter Ercius ncem-gauss jupyter Date: Fri, 5 Sep 2025 10:04:57 -0700 Subject: [PATCH 07/11] pin to bookworm --- docker/Dockerfile.base | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docker/Dockerfile.base b/docker/Dockerfile.base index 1ac22c6e..6fbdbf6b 100644 --- a/docker/Dockerfile.base +++ b/docker/Dockerfile.base @@ -1,6 +1,6 @@ # update to use python 3.11 ARG PYTHON_VERSION -FROM python:${PYTHON_VERSION} as base +FROM python:${PYTHON_VERSION}-bookworm as base ENV DEBIAN_FRONTEND noninteractive WORKDIR /build From 65d3f1d9d6d40a2e84eb1cc3a166731a576b4ec2 Mon Sep 17 00:00:00 2001 From: swelborn Date: Mon, 8 Sep 2025 13:41:38 -0400 Subject: [PATCH 08/11] add load so that other builds can see base --- .github/workflows/docker.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml index 4d8eb2ef..b4291c50 100644 --- a/.github/workflows/docker.yml +++ b/.github/workflows/docker.yml @@ -116,6 +116,7 @@ jobs: target: ${{ env.BASE_TARGET }} cache-to: type=gha, mode=max cache-from: type=gha, mode=max + load: ${{ github.event_name == 'pull_request' }} - name: Build/push Dockerfile.stempy uses: docker/build-push-action@v3 From 4f148559986d063668235300a649caf505e3d5f8 Mon Sep 17 00:00:00 2001 From: swelborn Date: Mon, 8 Sep 2025 13:50:44 -0400 Subject: [PATCH 09/11] update build action version --- .github/workflows/docker.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml index b4291c50..66b435d5 100644 --- a/.github/workflows/docker.yml +++ b/.github/workflows/docker.yml @@ -103,7 +103,7 @@ jobs: echo "LATEST_TAG=${LATEST_TAG}" >> $GITHUB_ENV - name: Build/push Dockerfile.base - uses: docker/build-push-action@v3 + uses: docker/build-push-action@v6 # if: ${{ contains(github.event.head_commit.message, 'trigger-ci') || steps.changed-dockerfile-base.outputs.any_changed == 'true'}} with: context: . @@ -119,7 +119,7 @@ jobs: load: ${{ github.event_name == 'pull_request' }} - name: Build/push Dockerfile.stempy - uses: docker/build-push-action@v3 + uses: docker/build-push-action@v6 with: context: . file: ./docker/Dockerfile.stempy From db06d9c59cff7a14859d08266b92399fcb727f14 Mon Sep 17 00:00:00 2001 From: swelborn Date: Mon, 8 Sep 2025 13:56:16 -0400 Subject: [PATCH 10/11] add image inspection --- .github/workflows/docker.yml | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml index 66b435d5..05bae6bf 100644 --- a/.github/workflows/docker.yml +++ b/.github/workflows/docker.yml @@ -118,6 +118,10 @@ jobs: cache-from: type=gha, mode=max load: ${{ github.event_name == 'pull_request' }} + - name: Inspect + run: | + docker image inspect ${{ env.BASE_TAG }} + - name: Build/push Dockerfile.stempy uses: docker/build-push-action@v6 with: From bf976bf5e7ce06afb46afad21628f89d6fca03c4 Mon Sep 17 00:00:00 2001 From: swelborn Date: Mon, 8 Sep 2025 14:23:20 -0400 Subject: [PATCH 11/11] use docker driver --- .github/actions/docker_setup/action.yml | 4 +++- .github/workflows/docker.yml | 4 ---- 2 files changed, 3 insertions(+), 5 deletions(-) diff --git a/.github/actions/docker_setup/action.yml b/.github/actions/docker_setup/action.yml index b4805b96..5e639cc9 100644 --- a/.github/actions/docker_setup/action.yml +++ b/.github/actions/docker_setup/action.yml @@ -29,4 +29,6 @@ runs: username: ${{ inputs.DOCKERHUB_USERNAME }} password: ${{ inputs.DOCKERHUB_TOKEN }} - name: Set up Docker Buildx - uses: docker/setup-buildx-action@v3 \ No newline at end of file + uses: docker/setup-buildx-action@v3 + with: + driver: docker \ No newline at end of file diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml index 05bae6bf..317ec418 100644 --- a/.github/workflows/docker.yml +++ b/.github/workflows/docker.yml @@ -114,8 +114,6 @@ jobs: DEV=${{ matrix.dev }} tags: ${{ env.BASE_TAG }} target: ${{ env.BASE_TARGET }} - cache-to: type=gha, mode=max - cache-from: type=gha, mode=max load: ${{ github.event_name == 'pull_request' }} - name: Inspect @@ -138,5 +136,3 @@ jobs: ${{ env.TAG }} ${{ env.LATEST_TAG }} target: build - cache-to: type=gha, mode=max - cache-from: type=gha, mode=max