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bpuchalabpuchala
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Merge branch '2.X' into 2.3.0
2 parents b7308ad + d6b0c1c commit b199042

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‎.github/workflows/build_wheels.yml‎

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runs-on: ubuntu-24.04
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steps:
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- uses: actions/checkout@v4
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- uses: actions/checkout@v6
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- name: Build wheels
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uses: pypa/cibuildwheel@v3.0.1
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uses: pypa/cibuildwheel@v3.3.0
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env:
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CIBW_ARCHS_LINUX: x86_64
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- uses: actions/upload-artifact@v4
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- uses: actions/upload-artifact@v6
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with:
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name: dist_linux_x86_64
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path: ./wheelhouse/*.whl
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runs-on: ubuntu-24.04-arm
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steps:
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- uses: actions/checkout@v4
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- uses: actions/checkout@v6
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- name: Build wheels
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uses: pypa/cibuildwheel@v3.0.1
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uses: pypa/cibuildwheel@v3.3.0
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env:
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CIBW_ARCHS_LINUX: aarch64
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- uses: actions/upload-artifact@v4
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- uses: actions/upload-artifact@v6
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with:
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name: dist_linux_aarch64
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path: ./wheelhouse/*.whl
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runs-on: macos-13
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steps:
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- uses: actions/checkout@v4
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- uses: actions/checkout@v6
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- name: Build wheels
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uses: pypa/cibuildwheel@v3.0.1
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uses: pypa/cibuildwheel@v3.3.0
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env:
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CIBW_ARCHS_MACOS: x86_64
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- uses: actions/upload-artifact@v4
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- uses: actions/upload-artifact@v6
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with:
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name: dist_macos13_x86_64
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path: ./wheelhouse/*.whl
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runs-on: macos-15
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steps:
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- uses: actions/checkout@v4
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- uses: actions/checkout@v6
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- name: Build wheels
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uses: pypa/cibuildwheel@v3.0.1
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uses: pypa/cibuildwheel@v3.3.0
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env:
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CIBW_ARCHS_MACOS: arm64
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- uses: actions/upload-artifact@v4
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- uses: actions/upload-artifact@v6
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with:
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name: dist_macos15_arm64
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path: ./wheelhouse/*.whl
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runs-on: ubuntu-latest
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timeout-minutes: 60
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steps:
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- uses: actions/checkout@v4
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- uses: actions/setup-python@v5
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- uses: actions/checkout@v6
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- uses: actions/setup-python@v6
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with:
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python-version: '3.13'
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- name: upload sdist
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if: always()
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uses: actions/upload-artifact@v4
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uses: actions/upload-artifact@v6
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with:
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name: dist_sdist
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path: dist/*.tar.gz

‎.github/workflows/test-linux-build.yml‎

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@@ -18,8 +18,8 @@ jobs:
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runs-on: ubuntu-latest
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timeout-minutes: 60
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steps:
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- uses: actions/checkout@v4
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- uses: actions/setup-python@v5
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- uses: actions/checkout@v6
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- uses: actions/setup-python@v6
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with:
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python-version: '3.13'
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### libcasm-global ###
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- name: restore libcasm-global cache
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id: cache-libcasm-global-restore
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uses: actions/cache/restore@v4
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uses: actions/cache/restore@v5
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with:
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path: CASMcode_global/dist
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key: ${{ runner.os }}-libcasm-global-v2-3-0

‎.github/workflows/test-linux-cxx-only.yml‎

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runs-on: ubuntu-latest
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timeout-minutes: 60
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steps:
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- uses: actions/checkout@v4
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- uses: actions/setup-python@v5
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- uses: actions/checkout@v6
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- uses: actions/setup-python@v6
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with:
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python-version: '3.13'
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### libcasm-global ###
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- name: restore libcasm-global cache
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id: cache-libcasm-global-restore
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uses: actions/cache/restore@v4
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uses: actions/cache/restore@v5
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with:
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path: CASMcode_global/dist
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key: ${{ runner.os }}-libcasm-global-v2-3-0
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- name: upload test log
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if: always()
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uses: actions/upload-artifact@v4
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uses: actions/upload-artifact@v6
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with:
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name: libcasm-xtal-cxx-test-log
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path: build_cxx_test/Testing/Temporary/LastTest.log

‎.github/workflows/test-linux-dependencies.yml‎

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runs-on: ubuntu-latest
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timeout-minutes: 60
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steps:
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- uses: actions/setup-python@v5
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- uses: actions/setup-python@v6
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with:
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python-version: '3.13'
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### libcasm-global ###
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- name: restore libcasm-global cache
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id: cache-libcasm-global-restore
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uses: actions/cache/restore@v4
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uses: actions/cache/restore@v5
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with:
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path: CASMcode_global/dist
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key: ${{ runner.os }}-libcasm-global-v2-3-0
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- name: checkout libcasm-global
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if: steps.cache-libcasm-global-restore.outputs.cache-hit != 'true'
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uses: actions/checkout@v4
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uses: actions/checkout@v6
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with:
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repository: prisms-center/CASMcode_global
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path: CASMcode_global
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- name: save libcasm-global cache
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id: cache-libcasm-global-save
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uses: actions/cache/save@v4
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uses: actions/cache/save@v5
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with:
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path: CASMcode_global/dist
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key: ${{ steps.cache-libcasm-global-restore.outputs.cache-primary-key }}

‎.github/workflows/test-linux.yml‎

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runs-on: ubuntu-latest
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timeout-minutes: 60
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steps:
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- uses: actions/checkout@v4
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- uses: actions/setup-python@v5
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- uses: actions/checkout@v6
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- uses: actions/setup-python@v6
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with:
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python-version: '3.13'
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### libcasm-global ###
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- name: restore libcasm-global cache
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id: cache-libcasm-global-restore
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uses: actions/cache/restore@v4
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uses: actions/cache/restore@v5
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with:
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path: CASMcode_global/dist
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key: ${{ runner.os }}-libcasm-global-v2-3-0
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- name: upload docs
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if: always()
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uses: actions/upload-artifact@v4
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uses: actions/upload-artifact@v6
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with:
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name: libcasm-xtal-docs
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path: python/doc/_build/html

‎.github/workflows/test-macos-build.yml‎

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runs-on: macOS-latest
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timeout-minutes: 60
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steps:
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- uses: actions/checkout@v4
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- uses: actions/setup-python@v5
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- uses: actions/checkout@v6
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- uses: actions/setup-python@v6
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with:
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python-version: '3.13'
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- name: upload libcasm-xtal-macos-latest-x86_64-dist
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if: always()
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uses: actions/upload-artifact@v4
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uses: actions/upload-artifact@v6
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with:
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name: libcasm-xtal-macos-latest-x86_64-dist
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path: dist

‎.github/workflows/test-macos.yml‎

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runs-on: macOS-latest
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timeout-minutes: 60
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steps:
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- uses: actions/checkout@v4
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- uses: actions/setup-python@v5
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- uses: actions/checkout@v6
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- uses: actions/setup-python@v6
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with:
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python-version: '3.13'
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‎CHANGELOG.md‎

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@@ -7,6 +7,10 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
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## [2.3.0] - 2025-12-15
99

10+
### Fixed
11+
12+
- Fixed a bug in `xtal.make_primitive_structure` that resulted in the wrong atom coordinates.
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### Changed
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- Build for Python 3.14

‎python/src/xtal.cpp‎

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Original file line numberDiff line numberDiff line change
@@ -963,7 +963,7 @@ xtal::SimpleStructure make_primitive_simplestructure(
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atom_type.push_back(site_names[0]);
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}
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966-
return make_simplestructure(prim->lattice(), get_prim_coordinate_cart(prim),
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return make_simplestructure(prim->lattice(), get_prim_coordinate_frac(prim),
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atom_type);
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}
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‎python/tests/conftest.py‎

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@@ -454,3 +454,51 @@ def example_structure_2():
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),
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atom_type=["A", "Va", "B", "A"],
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)
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@pytest.fixture
460+
def example_structure_3():
461+
"""Diamond cubic primitive structure."""
462+
lattice = xtal.Lattice(
463+
np.array([[0.0, 1.0, 1.0], [1.0, 0.0, 1.0], [1.0, 1.0, 0.0]]).transpose()
464+
)
465+
466+
atom_coordinate_frac = np.array(
467+
[
468+
[0.0, 0.0, 0.0],
469+
[0.25, 0.25, 0.25],
470+
]
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).transpose()
472+
473+
return xtal.Structure(
474+
lattice=lattice,
475+
atom_coordinate_frac=atom_coordinate_frac,
476+
atom_type=["A", "A"],
477+
)
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480+
@pytest.fixture
481+
def example_structure_4():
482+
"""Diamond cubic conventional structure."""
483+
lattice = xtal.Lattice(
484+
np.array([[2.0, 0.0, 0.0], [0.0, 2.0, 0.0], [0.0, 0.0, 2.0]]).transpose()
485+
)
486+
487+
atom_coordinate_frac = np.array(
488+
[
489+
[0.0, 0.0, 0.0],
490+
[0.5, 0.5, 0.0],
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[0.5, 0.0, 0.5],
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[0.0, 0.5, 0.5],
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[0.75, 0.75, 0.25],
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[0.75, 0.25, 0.75],
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[0.25, 0.75, 0.75],
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[0.25, 0.25, 0.25],
497+
]
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).transpose()
499+
500+
return xtal.Structure(
501+
lattice=lattice,
502+
atom_coordinate_frac=atom_coordinate_frac,
503+
atom_type=["A", "A", "A", "A", "A", "A", "A", "A"],
504+
)

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