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 1/7] 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 2/7] 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 3/7] 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: ${{ contains(github.event.head_commit.message, 'trigger-ci') || steps.changed-dockerfile-base.outputs.any_changed == 'true'}} with: context: . file: ./docker/Dockerfile.base From 0e67c09b2d04839f2e5d2d485d049c162da5aa57 Mon Sep 17 00:00:00 2001 From: Peter Ercius ncem-gauss jupyter Date: Fri, 5 Sep 2025 09:27:17 -0700 Subject: [PATCH 4/7] change a file to trigger updating the base image --- docker/Dockerfile.base | 1 + 1 file changed, 1 insertion(+) diff --git a/docker/Dockerfile.base b/docker/Dockerfile.base index d7c959c4..1ac22c6e 100644 --- a/docker/Dockerfile.base +++ b/docker/Dockerfile.base @@ -1,3 +1,4 @@ +# update to use python 3.11 ARG PYTHON_VERSION FROM python:${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 5/7] 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 \ +# $(cat /tmp/apt-packages-common.txt) && \ +# apt-get clean all && \ +# rm -rf /var/lib/apt/lists/* FROM base as mpi From b23edc6d6759c0c329e97a265f29d411945a1708 Mon Sep 17 00:00:00 2001 From: Peter Ercius ncem-gauss jupyter Date: Fri, 5 Sep 2025 10:03:25 -0700 Subject: [PATCH 6/7] Revert "remove DEV from Docker base" This reverts commit 2c0297f60ea0e32598109bea34eafbdf1356712f. --- docker/Dockerfile.base | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/docker/Dockerfile.base b/docker/Dockerfile.base index 3157b32c..1ac22c6e 100644 --- a/docker/Dockerfile.base +++ b/docker/Dockerfile.base @@ -11,18 +11,18 @@ COPY ./docker/apt-packages-common.txt /tmp/apt-packages-common.txt # Install dev packages if DEV is set COPY ./docker/apt-packages-dev.txt /tmp/apt-packages-dev.txt -#ARG DEV -#RUN if [ "$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 \ + $(cat /tmp/apt-packages-common.txt) && \ + apt-get clean all && \ + rm -rf /var/lib/apt/lists/* FROM base as mpi From 518a30d74c0c10bea37e5dc895d419715dfc869a Mon Sep 17 00:00:00 2001 From: Peter Ercius ncem-gauss jupyter Date: Fri, 5 Sep 2025 10:04:57 -0700 Subject: [PATCH 7/7] pin to bookworm --- docker/Dockerfile.base | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docker/Dockerfile.base b/docker/Dockerfile.base index 1ac22c6e..6fbdbf6b 100644 --- a/docker/Dockerfile.base +++ b/docker/Dockerfile.base @@ -1,6 +1,6 @@ # update to use python 3.11 ARG PYTHON_VERSION -FROM python:${PYTHON_VERSION} as base +FROM python:${PYTHON_VERSION}-bookworm as base ENV DEBIAN_FRONTEND noninteractive WORKDIR /build