Merge two years of devel into master to create v0.6.0

.github/workflows/python-publish-test.yml

@@ -0,0 +1,42 @@
+# This workflow will upload a Python Package using Twine when a release is created
+# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python#publishing-to-package-registries
+
+# This workflow uses actions that are not certified by GitHub.
+# They are provided by a third-party and are governed by
+# separate terms of service, privacy policy, and support
+# documentation.
+
+name: Test Upload Python Package
+
+on:
+  release:
+    types: [published]
+  workflow_dispatch:
+
+permissions:
+  contents: read
+
+jobs:
+  deploy:
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v3
+      - name: Set up Python 3.8
+        uses: actions/setup-python@v3
+        with:
+          python-version: "3.8"
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install build
+      - name: Build package
+        run: python -m build
+      - name: Publish package 📦️ on PyPi Test
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          user: __token__
+          password: ${{ secrets.PYPI_TEST_API_TOKEN }}
+          verbose: true
+          skip-existing: true
+          repository-url: https://test.pypi.org/legacy/

.github/workflows/python-publish.yml

@@ -0,0 +1,42 @@
+# This workflow will upload a Python Package using Twine when a release is created
+# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python#publishing-to-package-registries
+
+# This workflow uses actions that are not certified by GitHub.
+# They are provided by a third-party and are governed by
+# separate terms of service, privacy policy, and support
+# documentation.
+
+name: Upload Python Package
+
+on:
+  release:
+    types: [published]
+  workflow_dispatch:
+
+permissions:
+  contents: read
+
+jobs:
+  deploy:
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v3
+      - name: Set up Python 3.8
+        uses: actions/setup-python@v3
+        with:
+          python-version: "3.8"
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install build
+      - name: Build package
+        run: python -m build
+      - name: Publish package 📦️ on PyPi
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          user: __token__
+          password: ${{ secrets.PYPI_API_TOKEN }}
+          verbose: true
+          skip-existing: true
+          repository-url: https://upload.pypi.org/legacy/

.github/workflows/run-test.yml

@@ -0,0 +1,37 @@
+name: run-test
+
+## run for all branches
+
+on:
+  push:
+  workflow_dispatch:
+
+jobs:
+  test_and_doc:
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        python-version: ["3.8", "3.9", "3.10", "3.11"]
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v2
+
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v2
+        with:
+          python-version: ${{ matrix.python-version }}
+
+      - name: Install package
+        run: pip install .
+
+      - name: Run tests
+        run: |
+          export PYTHONPATH=$PWD
+          mkdir -p tesdata
+          pytest --junitxml=tesdata/pymicro${{ matrix.python-version }}.xml
+
+      - name: Upload test results
+        uses: actions/upload-artifact@v2
+        with:
+          name: test-results
+          path: tesdata/pymicro${{ matrix.python-version }}.xml

MANIFEST.in

@@ -12,3 +12,7 @@ include pymicro/crystal/cif/*
 
 # Include the x-ray data files
 include pymicro/xray/data/*
+
+include requirements.txt 
+
+include requirements-docs.txt

config.py

@@ -1,5 +1,11 @@
 import os
+import pathlib as pl 
 
-PYMICRO_ROOT_DIR = os.path.dirname(os.path.abspath(__file__))
-PYMICRO_EXAMPLES_DATA_DIR = os.path.join(PYMICRO_ROOT_DIR, 'examples', 'data')
-PYMICRO_XRAY_DATA_DIR = os.path.join(PYMICRO_ROOT_DIR, 'pymicro', 'xray', 'data')
+PYMICRO_ROOT_DIR = pl.Path(__file__).parent
+PYMICRO_EXAMPLES_DATA_DIR = PYMICRO_ROOT_DIR / 'examples' / 'data'
+
+if not PYMICRO_EXAMPLES_DATA_DIR.exists():
+    data_home = os.environ.get("PYMICRO_DATA", pl.Path.home() / ".pymicro_data")
+    PYMICRO_EXAMPLES_DATA_DIR = pl.Path(data_home)
+
+PYMICRO_XRAY_DATA_DIR = os.path.join(PYMICRO_ROOT_DIR, 'pymicro', 'xray', 'data')

conftest.py

@@ -0,0 +1,5 @@
+from pymicro import dowload_datadir
+
+def pytest_sessionstart(session):
+    print("sessionstart", session)
+    dowload_datadir()