Migrate CI/CD to NWChemEx org, master branch, real PyPI

.github/workflows/merge.yaml

@@ -28,6 +28,24 @@ jobs:
   deploy_nwx_docs:
     uses: NWChemEx/.github/.github/workflows/deploy_nwx_docs.yaml@master
     with:
-      doc_target: "friendzone_cxx_api"
-      generate_module_docs: true
+      doc_target: "Sphinx"
     secrets: inherit
+
+  # No platform_matrix / cibw_build needed: FriendZone is pure Python, so
+  # build_pypi_dist's plain path (cibw_build left unset) applies -- a single
+  # platform-independent sdist+wheel, same shape as NWXCMake's own working
+  # merge.yaml.
+  deploy_to_pypi:
+    needs: tag-commit
+    runs-on: ubuntu-latest
+    permissions:
+      id-token: write
+    steps:
+      - name: Build PyPI Distribution
+        uses: NWChemEx/.github/.github/actions/build_pypi_dist@master
+        with:
+
+      - name: Publish to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          packages-dir: dist/

.github/workflows/nightly.yaml

@@ -14,13 +14,16 @@
 #
 
 name: Nightly Workflow
+# Re-runs the same build/test jobs pull_request.yaml runs, on a schedule, to
+# catch breakage that originates outside the repo (upstream dependency
+# releases, refreshed GitHub runner images) rather than from a code change.
+# Both callers share test_python_build.yaml, so there is nothing to keep in
+# sync by hand.
 
 on:
   schedule:
     - cron: "0 6 * * *" # Every day at 06:00 UTC (00:00 CST)
 
 jobs:
-  test_library:
-    uses: NWChemEx/.github/.github/workflows/test_nwx_library.yaml@master
-    with:
-      compilers: '["gcc-14", "clang-18"]'
+  test_python_build:
+    uses: ./.github/workflows/test_python_build.yaml

.github/workflows/pull_request.yaml

@@ -27,9 +27,9 @@ jobs:
   test_nwx_docs:
     uses: NWChemEx/.github/.github/workflows/test_nwx_docs.yaml@master
     with:
-      doc_target: "friendzone_cxx_api"
+      doc_target: "Sphinx"
 
-  test_library:
-    uses: NWChemEx/.github/.github/workflows/test_nwx_library.yaml@master
-    with:
-      compilers: '["gcc-14", "clang-18"]'
+  # Shared with nightly.yaml -- see that file's comments for why this repo
+  # doesn't use the shared test_nwx_cmake_build/test_nwx_pip_build workflows.
+  test_python_build:
+    uses: ./.github/workflows/test_python_build.yaml

.github/workflows/test_python_build.yaml

@@ -0,0 +1,103 @@
+# Copyright 2026 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+
+name: Test Python Build
+# Builds FriendZone's distribution and runs its test suite. pull_request.yaml
+# and nightly.yaml both need exactly these jobs, so they live here instead of
+# being duplicated in each.
+#
+# This is a repo-local reusable workflow rather than one of the shared
+# NWChemEx/.github ones because FriendZone is pure Python (no CMakeLists.txt):
+# test_nwx_cmake_build/test_nwx_pip_build both drive a scikit-build-core CMake
+# build and don't apply. It isn't a composite action because the duplication
+# includes the job's matrix and runs-on, which an action can't own.
+#
+# Callers reference it as `uses: ./.github/workflows/test_python_build.yaml`,
+# which resolves at the caller's own commit -- so a PR that edits this file
+# tests the edited version.
+
+on:
+  workflow_call:
+
+jobs:
+  # Dry-run of the actual sdist/wheel build (not just an editable install via
+  # test_python below) -- catches e.g. files missing from the sdist manifest
+  # that an editable install wouldn't. Matches NWXCMake's own pull_request.yaml.
+  test_pypi_deploy:
+    runs-on: ubuntu-latest
+    steps:
+      - name: Build PyPI Distribution
+        uses: NWChemEx/.github/.github/actions/build_pypi_dist@master
+
+  # FriendZone is pure Python (no CMakeLists.txt), so there's nothing to
+  # compile and the compiler axis of the shared dev matrix is meaningless
+  # here -- just a lean OS-only matrix. setup_nwx_dev_env still runs (via its
+  # unconditional MPI/Boost install) because nwchemex-simde's prebuilt wheel
+  # dynamically links against libmpi at import time, and bare GitHub runners
+  # have no MPI by default.
+  test_python:
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, macos-latest]
+    runs-on: ${{ matrix.os }}
+    steps:
+      - name: Checkout Source
+        uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+      # Pinned to 3.12, not "3.x" (whatever's newest, e.g. 3.14 today):
+      # nwchemex-simde and its own transitive deps are only published as
+      # prebuilt wheels for cp312 (platform_matrix.yaml's release_matrix).
+      # Under a newer ambient Python, pip falls back to building those from
+      # source, which succeeds (setup_nwx_dev_env provides MPI/Boost/etc.)
+      # but produces a binary missing the rpath-bundled shared libs that
+      # cibuildwheel+delocate/auditwheel normally provide for the real
+      # published wheel, so it fails to import at runtime.
+      - name: Set up Python
+        uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+      - name: Setup NWX Dev Environment
+        uses: NWChemEx/.github/.github/actions/setup_nwx_dev_env@master
+        with:
+          compiler: gcc-14
+          needs_nwchem: "true"
+      - name: Sanity-check NWChem Is On PATH
+        shell: bash
+        run: which nwchem
+      - name: Install
+        shell: bash
+        run: |
+          # molssi/ase are optional friends (extra deps only needed if the
+          # corresponding external program is present); install them
+          # explicitly here since needs_nwchem above means this job now has
+          # a real NWChem to exercise both wrapper paths against, rather
+          # than everything just no-op'ing via is_molssi_enabled()/
+          # is_ase_enabled().
+          pip install -e ".[dev,molssi,ase]"
+      - name: Test Python
+        shell: bash
+        run: |
+          set +e
+          pytest -v
+          pytest_exit=$?
+          set -e
+
+          if [ "$pytest_exit" -eq 5 ]; then
+              echo "::error::zero pytest tests were found."
+              exit 1
+          fi
+          exit "$pytest_exit"

.gitignore

@@ -80,3 +80,6 @@ uuid.db
 
 # This is a generated file
 # src/python/friendzone/friends.py
+
+# Automatically installed in dev mode
+.pre-commit-config.yaml