Merge branch 'rc'

.github/ISSUE_TEMPLATE/bug_report.md

@@ -0,0 +1,33 @@
+---
+name: Bug report
+about: Create a report to help us improve
+title: ''
+labels: ''
+assignees: ''
+
+---
+
+## Describe the bug
+
+<!-- A clear and concise description of what the bug is. -->
+
+## To Reproduce
+
+<!--
+If you use spglib's Python API, please do not use ASE or Pymatgen's wrapper to make it easier to identify your problem.
+The format for crystal structures is shown here: https://spglib.github.io/spglib/python-spglib.html#variables
+If spglib returns different results by changing `symprec`, `angle_tolerance`, or `mag_symprec`, please report it too.
+-->
+
+## Expected behavior
+
+<!-- A clear and concise description of what you expected to happen. -->
+
+## Environment
+
+- Python version:
+- Spglib's version:
+
+## Additional context
+
+<!-- Add any other context about the problem here. -->

.github/ISSUE_TEMPLATE/feature_request.md

@@ -0,0 +1,24 @@
+---
+name: Feature request
+about: Suggest an idea for this project
+title: ''
+labels: ''
+assignees: ''
+
+---
+
+## Is your feature request related to a problem? Please describe.
+
+<!-- A clear and concise description of what the problem is. Ex. I'm always frustrated when [...] -->
+
+## Describe the solution you'd like
+
+<!-- A clear and concise description of what you want to happen. -->
+
+## Describe alternatives you've considered
+
+<!-- A clear and concise description of any alternative solutions or features you've considered. -->
+
+## Additional context
+
+<!-- Add any other context or screenshots about the feature request here. -->

.github/workflows/pypi-wheel-builds.yml

@@ -0,0 +1,78 @@
+name: Spglib PyPI Wheel builds for linux
+
+on:
+  push:
+    branches:
+      - rc
+      - master
+
+jobs:
+  build_wheels:
+    name: Build wheels on ${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        os: [ubuntu-20.04, windows-2019, macOS-11]
+
+    steps:
+      - uses: actions/checkout@v3
+
+      - name: Set up QEMU
+        if: runner.os == 'Linux'
+        uses: docker/setup-qemu-action@v2
+        with:
+          platforms: all
+
+      - name: Build wheels
+        uses: pypa/[email protected]
+        env:
+          CIBW_ARCHS_LINUX: auto aarch64
+          CIBW_ARCHS_MACOS: x86_64 arm64
+        with:
+          package-dir: python
+          output-dir: wheelhouse
+          config-file: "{package}/pyproject.toml"
+
+      - uses: actions/upload-artifact@v3
+        with:
+          path: ./wheelhouse/*.whl
+
+  build_sdist:
+    name: Build source distribution
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v3
+      - name: Build sdist
+        run: |
+          pip install numpy
+          cd python
+          sh pre-build-script.sh
+          python setup.py sdist
+          cd ..
+      - uses: actions/upload-artifact@v3
+        with:
+          path: python/dist/*.tar.gz
+
+  upload_pypi:
+    needs: [build_wheels, build_sdist]
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/download-artifact@v3
+        with:
+          name: artifact
+          path: dist
+
+      - name: Publish package to TestPyPI
+        if: startsWith(github.ref, 'refs/heads/rc')
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          user: __token__
+          password: ${{ secrets.TEST_PYPI_API_TOKEN }}
+          repository_url: https://test.pypi.org/legacy/
+
+      - name: Publish package to PyPI
+        if: startsWith(github.ref, 'refs/heads/master')
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          user: __token__
+          password: ${{ secrets.PYPI_API_TOKEN }}

CMakeLists.txt

@@ -80,6 +80,17 @@ set(SOURCES ${PROJECT_SOURCE_DIR}/src/arithmetic.c
             ${PROJECT_SOURCE_DIR}/src/spin.c
             ${PROJECT_SOURCE_DIR}/src/symmetry.c)
 
+# avoid One Definition Rule problems
+# only available since 3.16.0
+# VERSION_GREATER_EQUAL only available since 3.7.0, so let's do it manually
+if (NOT CMAKE_MAJOR_VERSION LESS "3")
+  if (CMAKE_MAJOR_VERSION GREATER "3" OR NOT CMAKE_MINOR_VERSION LESS "16")
+    set_source_files_properties(
+        ${SOURCES} PROPERTIES SKIP_UNITY_BUILD_INCLUSION ON
+    )
+  endif()
+endif()
+
 # Shared library
 add_library(symspg SHARED ${SOURCES})
 

admin.md

@@ -0,0 +1,6 @@
+# Releasing a new Spglib version
+
+1. Update <doc/releases.md>
+2. Increment version at <src/version.h>
+3. Push the commit to `rc` branch (Github actions publishes the package to TestPyPI automatically)
+4. Push the commit to `master` branch (Github actions publishes the package to PyPI automatically)

doc/magnetic_symmetry_flags.md

@@ -30,10 +30,10 @@
 - `tensor_rank=1`
     - `with_time_reversal=true`: {math}`1' \circ \mathbf{m} = -\mathbf{m}`
         - `is_axial=true`: {math}`(\mathbf{R}, \mathbf{v}) \circ \mathbf{m} = (\mathrm{det} \mathbf{R}) \mathbf{R} \mathbf{m}`
-        - `is_axial=true`: {math}`(\mathbf{R}, \mathbf{v}) \circ \mathbf{m} = \mathbf{R} \mathbf{m}`
+        - `is_axial=false`: {math}`(\mathbf{R}, \mathbf{v}) \circ \mathbf{m} = \mathbf{R} \mathbf{m}`
     - `with_time_reversal=false`: {math}`1' \circ \mathbf{m} = \mathbf{m}`
         - `is_axial=true`: {math}`(\mathbf{R}, \mathbf{v}) \circ \mathbf{m} = (\mathrm{det} \mathbf{R}) \mathbf{R} \mathbf{m}`
-        - `is_axial=true`: {math}`(\mathbf{R}, \mathbf{v}) \circ \mathbf{m} = \mathbf{R} \mathbf{m}`
+        - `is_axial=false`: {math}`(\mathbf{R}, \mathbf{v}) \circ \mathbf{m} = \mathbf{R} \mathbf{m}`
 
 <!-- ### Correspondence
 

doc/releases.md

@@ -1,6 +1,11 @@
 
 # Summary of releases
 
+## V2.0.2 (6 Nov. 2022)
+
+- Fix segmentation fault in `spgms_get_symmetry_with_site_tensors` with high symprec [[#195]](https://github.com/spglib/spglib/pull/195)
+- Fix possible segmentation fault in `get_magnetic_dataset` with high symprec [[#196]](https://github.com/spglib/spglib/pull/196)
+
 ## V2.0.1 (31 Aug. 2022)
 
 - Fix magnetic tolerance for judging type-II MSG (#187)

python/pyproject.toml

@@ -2,4 +2,6 @@
 requires = ["setuptools", "wheel", "numpy"]
 
 [tool.cibuildwheel]
-skip = ["pp*", "*-win32", "*-manylinux_i686"]
+skip = ["pp*", "*-win32", "*-manylinux_i686", "*-musllinux*"]
+manylinux-x86_64-image = "manylinux2014"
+manylinux-aarch64-image = "manylinux2014"

src/overlap.c

@@ -641,7 +641,7 @@ static int check_total_overlap_for_sorted(
     search_start = 0;
     for (i_orig = 0; i_orig < num_pos; i_orig++) {
         /* Permanently skip positions filled near the beginning. */
-        while (found[search_start]) {
+        while ((search_start < num_pos) && found[search_start]) {
             search_start++;
         }