From 0d7933031b6b0a9919ba24b91c45c1eae8e528f4 Mon Sep 17 00:00:00 2001
From: Eric Berquist <eric.berquist@gmail.com>
Date: Tue, 4 Jul 2023 12:05:45 -0400
Subject: [PATCH] Add Python 3.11-based image

---
 .github/workflows/py311.yaml | 59 ++++++++++++++++++++++++++++++++++++
 py311/Dockerfile             | 39 ++++++++++++++++++++++++
 py311/condarc                |  7 +++++
 py311/environment.yml        | 17 +++++++++++
 py311/test.bash              |  9 ++++++
 5 files changed, 131 insertions(+)
 create mode 100644 .github/workflows/py311.yaml
 create mode 100644 py311/Dockerfile
 create mode 100644 py311/condarc
 create mode 100644 py311/environment.yml
 create mode 100755 py311/test.bash

diff --git a/.github/workflows/py311.yaml b/.github/workflows/py311.yaml
new file mode 100644
index 0000000..1af2add
--- /dev/null
+++ b/.github/workflows/py311.yaml
@@ -0,0 +1,59 @@
+name: py311img
+
+on:
+  push:
+    branches:
+      - 'main'
+  schedule:
+    - cron: '0 11 * * 2'
+  pull_request:
+    branches:
+      - 'main'
+
+jobs:
+  docker:
+    runs-on: ubuntu-latest
+    steps:
+      -
+        name: Checkout
+        uses: actions/checkout@v3
+      -
+        name: Gather metadata
+        id: meta
+        uses: docker/metadata-action@v4
+        with:
+          images: |
+            shivupa/cclib-ci
+          flavor: |
+            latest=true
+          tags: |
+            type=schedule,pattern={{date 'YYYYMMDD'}},prefix=py311-
+            type=sha,prefix=py311-
+            type=edge,prefix=py311-
+      -
+        name: Set up QEMU
+        uses: docker/setup-qemu-action@v2
+      -
+        name: Set up Docker Buildx
+        uses: docker/setup-buildx-action@v2
+      -
+        name: Build and export to Docker
+        uses: docker/build-push-action@v3
+        with:
+          context: py311
+          push: false
+          load: true
+          tags: ${{ steps.meta.outputs.tags }}
+      -
+        name: Login to DockerHub
+        uses: docker/login-action@v2
+        with:
+          username: ${{ secrets.DOCKERHUB_USERNAME }}
+          password: ${{ secrets.DOCKERHUB_TOKEN }}
+      -
+        name: Build and push
+        uses: docker/build-push-action@v3
+        with:
+          context: py311
+          push: ${{ github.event_name != 'pull_request'}}
+          tags: ${{ steps.meta.outputs.tags }}
diff --git a/py311/Dockerfile b/py311/Dockerfile
new file mode 100644
index 0000000..c25dda7
--- /dev/null
+++ b/py311/Dockerfile
@@ -0,0 +1,39 @@
+FROM condaforge/mambaforge:22.9.0-2@sha256:a508942c46f370f2bebd94801d6094d0d5be77c4f36ad0edd608b118998fbca8 as install
+
+LABEL org.opencontainers.image.authors="Shiv Upadhyay <shivnupadhyay@gmail.com>, Eric Berquist <eric.berquist@gmail.com>"
+
+SHELL ["/bin/bash", "-l", "-i", "-c"]
+ENV SHELL /bin/bash
+
+ENV HOME /root
+WORKDIR "$HOME"
+
+COPY ./condarc "$HOME"/.condarc
+COPY ./environment.yml .
+
+RUN mamba info -a
+RUN --mount=type=cache,target=/opt/conda/pkgs mamba env create --file="$HOME"/environment.yml --name=cclib
+
+RUN apt-get update && \
+    apt-get install -y -qq --no-install-recommends \
+      build-essential \
+      curl \
+      gcc \
+      git \
+      swig \
+    && rm -rf /var/lib/apt/lists/*
+RUN mamba init && \
+    echo "mamba activate cclib" >> "$HOME"/.bashrc && \
+    curl -o requirements.txt \
+    https://raw.githubusercontent.com/cclib/cclib/master/requirements.txt && \
+    mamba run -n cclib python -m pip install --no-cache-dir -r requirements.txt
+
+FROM install as test
+
+SHELL ["/bin/bash", "-l", "-i", "-c"]
+WORKDIR "$HOME"
+RUN git clone https://github.com/cclib/cclib.git
+WORKDIR "$HOME"/cclib
+COPY test.bash .
+RUN ./test.bash
+WORKDIR "$HOME"
diff --git a/py311/condarc b/py311/condarc
new file mode 100644
index 0000000..43fb86d
--- /dev/null
+++ b/py311/condarc
@@ -0,0 +1,7 @@
+# -*- mode: yaml -*-
+always_yes: true
+changeps1: false
+channel_priority: flexible
+quiet: false
+report_errors: true
+verbosity: 1
diff --git a/py311/environment.yml b/py311/environment.yml
new file mode 100644
index 0000000..d1991d9
--- /dev/null
+++ b/py311/environment.yml
@@ -0,0 +1,17 @@
+---
+channels:
+  - psi4
+  - conda-forge
+  - defaults
+dependencies:
+  - cython  # only needed for pyquante2
+  - h5py
+  - openbabel
+  - pip
+  - psi4
+  - pytest-cov
+  - pytest-shutil
+  - python=3.11
+  - pip:
+      - pyscf
+      - qc-iodata
diff --git a/py311/test.bash b/py311/test.bash
new file mode 100755
index 0000000..1c27fdf
--- /dev/null
+++ b/py311/test.bash
@@ -0,0 +1,9 @@
+#!/usr/bin/env -S bash --login
+
+set -euo pipefail
+set -x
+
+bash ./.github/scripts/run_pytest.bash
+bash ./.github/scripts/run_pytest_methods.bash
+
+set +x