merge of cookie into main

.codecov.yml

@@ -1,2 +1,37 @@
+# codecov can find this file anywhere in the repo, so we don't need to clutter
+# the root folder.
+#comment: false
+
 fixes:
   - ".*/site-packages/::src/"
+
+codecov:
+  notify:
+    require_ci_to_pass: no
+
+coverage:
+  status:
+    patch:
+      default:
+        target: '70'
+        if_no_uploads: error
+        if_not_found: success
+        if_ci_failed: failure
+    project:
+      default: false
+      library:
+        target: auto
+        if_no_uploads: error
+        if_not_found: success
+        if_ci_failed: error
+        paths: '!*/tests/.*'
+
+      tests:
+        target: 97.9%
+        paths: '*/tests/.*'
+        if_not_found: success
+
+flags:
+  tests:
+    paths:
+      - tests/

.coveragerc

@@ -1,22 +1,26 @@
-# Configuration of the coverage.py tool for reporting test coverage.
-
+[run]
+source =
+    diffpy.pdffit2
+omit =
+    # exclude debug.py from codecov report
+    */tests/debug.py
 [report]
+omit =
+    */python?.?/*
+    */site-packages/nose/*
+    # ignore _version.py and versioneer.py
+    .*version.*
+    *_version.py
 # RE patterns for lines to be excluded from consideration.
 exclude_lines =
-    ## Have to re-enable the standard pragma
+    # Have to re-enable the standard pragma
     pragma: no cover
-    ## Don't complain if tests don't hit defensive assertion code:
+    # Don't complain if tests don't hit defensive assertion code:
     raise AssertionError
     raise NotImplementedError
     ^[ ]*assert False
 
-    ## Don't complain if non-runnable code isn't run:
+    # Don't complain if non-runnable code isn't run:
     ^[ ]*@unittest.skip\b
     ^[ ]{4}unittest.main()
-    if __name__ == .__main__.:
-
-
-[run]
-omit =
-    ## exclude debug.py from codecov report
-    */tests/debug.py
+    if __name__ == '__main__':

.flake8

@@ -0,0 +1,11 @@
+[flake8]
+exclude =
+    .git,
+    __pycache__,
+    build,
+    dist,
+    doc/source/conf.py
+max-line-length = 115
+# Ignore some style 'errors' produced while formatting by 'black'
+# https://black.readthedocs.io/en/stable/guides/using_black_with_other_tools.html#labels-why-pycodestyle-warnings
+extend-ignore = E203

.github/workflows/docs.yml

@@ -0,0 +1,44 @@
+name: Build Documentation
+
+on:
+  push:
+    branches:
+      - main
+      - cookie # to be removed during merge to main
+  release:
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        shell: bash -l {0}
+    steps:
+      - uses: actions/checkout@v3
+        with:
+          fetch-depth: 0
+
+      - uses: conda-incubator/setup-miniconda@v2
+        with:
+          activate-environment: build
+          auto-update-conda: true
+
+      - name: install requirements
+        run: >-
+          conda install -n build -c conda-forge
+          --file requirements/build.txt
+          --file requirements/run.txt
+          --file requirements/docs.txt
+          --quiet --yes
+
+      - name: install the package
+        run: python -m pip install . --no-deps
+
+      - name: build documents
+        run: make -C doc html
+
+      - name: Deploy
+        uses: peaceiris/actions-gh-pages@v3
+        with:
+          github_token: ${{ secrets.GITHUB_TOKEN }}
+          publish_dir: ./doc/build/html

.github/workflows/main.yml

@@ -0,0 +1,66 @@
+name: CI
+
+on:
+  push:
+    branches:
+      - main
+      - CI
+  pull_request:
+  workflow_dispatch:
+
+jobs:
+  miniconda:
+    name: Miniconda ${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+        matrix:
+            python-version: ['3.10', '3.11', '3.12']
+            os: ["macos-latest", "ubuntu-latest", "windows-latest"]
+    steps:
+      - name: check out diffpy.pdffit2
+        uses: actions/checkout@v3
+        with:
+          repository: diffpy/diffpy.pdffit2
+          path: .
+          fetch-depth: 0  # avoid shallow clone with no tags
+
+      - name: initialize miniconda
+        # this uses a marketplace action that sets up miniconda in a way that makes
+        # it easier to use.  I tried setting it up without this and it was a pain
+        uses: conda-incubator/setup-miniconda@v3
+        with:
+          miniconda-version: "latest"
+          activate-environment: test
+          # environment.yml file is needed by this action.  Because I don't want
+          # maintain this but rather maintain the requirements files it just has
+          # basic things in it like conda and pip
+          environment-file: environment.yml
+          python-version: ${{ matrix.python-version }}
+          auto-activate-base: false
+
+      - name: install diffpy.pdffit2 requirements
+        shell: bash -l {0}
+        run: |
+          conda config --set always_yes yes --set changeps1 no
+          conda config --add channels conda-forge
+          conda activate test
+          conda install --file requirements/build.txt
+          conda install --file requirements/run.txt
+          conda install --file requirements/test.txt
+          pip install .
+      - name: Validate diffpy.pdffit2
+        shell: bash -l {0}
+        run: |
+          conda activate test
+          coverage run src/diffpy/pdffit2/tests/run.py
+          coverage report -m
+          codecov
+
+# Use this after migrating to pytest
+#      - name: Validate diffpy.pdffit2
+#          shell: bash -l {0}
+#          run: |
+#            conda activate test
+#            coverage run -m pytest -vv -s
+#            coverage report -m
+#            codecov

.github/workflows/pre-commit.yml

@@ -0,0 +1,19 @@
+name: pre-commit
+
+on:
+  pull_request:
+  push:
+  workflow_dispatch:
+
+jobs:
+  pre-commit:
+    # pull requests are a duplicate of a branch push if within the same repo.
+    if: github.event_name != 'pull_request' || github.event.pull_request.head.repo.full_name != github.repository
+
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v3
+      - uses: actions/setup-python@v4
+      - uses: pre-commit/action@v3.0.0
+        with:
+          extra_args: --all-files

.gitignore

@@ -22,6 +22,10 @@ lib64
 tags
 errors.err
 
+# IDE configs
+.idea
+.vscode
+
 # Installer logs
 pip-log.txt
 MANIFEST

.isort.cfg

@@ -0,0 +1,4 @@
+[settings]
+line_length = 115
+multi_line_output = 3
+include_trailing_comma = True

.pre-commit-config.yaml

@@ -0,0 +1,45 @@
+default_language_version:
+    python: python3
+ci:
+    autofix_commit_msg: |
+        [pre-commit.ci] auto fixes from pre-commit hooks
+    autofix_prs: true
+    autoupdate_branch: 'pre-commit-autoupdate'
+    autoupdate_commit_msg: '[pre-commit.ci] pre-commit autoupdate'
+    autoupdate_schedule: monthly
+    skip: [no-commit-to-branch]
+    submodules: false
+repos:
+  - repo: https://github.com/pre-commit/pre-commit-hooks
+    rev: v4.6.0
+    hooks:
+      - id: check-yaml
+        exclude: ^conda-recipe/meta\.yaml$
+      - id: end-of-file-fixer
+      - id: trailing-whitespace
+        exclude: '\.(rst|txt)$'
+  - repo: https://github.com/psf/black
+    rev: 24.4.2
+    hooks:
+      - id: black
+  - repo: https://github.com/pycqa/flake8
+    rev: 7.0.0
+    hooks:
+      - id: flake8
+  - repo: https://github.com/pycqa/isort
+    rev: 5.13.2
+    hooks:
+      - id: isort
+        args: ["--profile", "black", "--order-by-type"]
+        exclude: ^src/diffpy/pdffit2/__init__\.py$
+  - repo: https://github.com/kynan/nbstripout
+    rev: 0.7.1
+    hooks:
+      - id: nbstripout
+  - repo: https://github.com/pre-commit/pre-commit-hooks
+    rev: v4.4.0
+    hooks:
+      - id: no-commit-to-branch
+        name: Prevent Commit to Main Branch
+        args: ["--branch", "main"]
+        stages: [pre-commit]