@@ -64,3 +64,109 @@ jobs:
6464 run : pytest -v --pyargs xtb
6565 env :
6666 OMP_NUM_THREADS : 2,1
67+
68+ manylinux :
69+ needs :
70+ - sdist
71+ runs-on : ubuntu-latest
72+ container : condaforge/linux-anvil-cos7-x86_64
73+ strategy :
74+ fail-fast : false
75+ matrix :
76+ python : ['3.7', '3.8', '3.9', '3.10', '3.11']
77+
78+ defaults :
79+ run :
80+ shell : ${{ matrix.shell || 'bash -l {0}' }}
81+
82+ steps :
83+ - name : Create environment
84+ run : >-
85+ mamba create -n wheel
86+ --yes
87+ c-compiler
88+ fortran-compiler
89+ python=${{ matrix.python }}
90+ auditwheel
91+ git
92+ python-build
93+ pkg-config
94+ patchelf
95+ cffi
96+ numpy
97+ meson
98+ unzip
99+ wheel
100+ xtb
101+ name : Download sdist
102+ uses : actions/download-artifact@v2
103+ with :
104+ name : xtb-python-sdist
105+ - name : Build wheel
106+ run : |
107+ conda activate wheel
108+ set -ex
109+ tar xvf xtb-*.tar.gz
110+ python -m build xtb-*/ --wheel ${{ env.SETUP_ARGS }}
111+ auditwheel show xtb-*/dist/*.whl
112+ auditwheel repair -w . xtb-*/dist/*.whl --plat ${{ env.plat }}
113+ env :
114+ plat : manylinux${{ matrix.python == '3.6' && '2010' || '_2_12' }}_x86_64
115+ SETUP_ARGS : >-
116+ -Csetup-args=-Dxtb-6.5.1:la_backend=netlib
117+ -Csetup-args=-Dmctc-lib:json=disabled
118+ uses : actions/upload-artifact@v3
119+ with :
120+ name : xtb-python-${{ matrix.python }}
121+ path : ./*.whl
122+ retention-days : 5
123+
124+ release :
125+ needs :
126+ - sdist
127+ - manylinux
128+ runs-on : ubuntu-latest
129+ steps :
130+ - name : Download artifacts
131+ uses : actions/download-artifact@v2
132+ with :
133+ path : ${{ github.workspace }} # This will download all files
134+
135+ - name : Create SHA256 checksums
136+ run : |
137+ set -ex
138+ for output in xtb*/xtb*; do
139+ pushd $(dirname "$output")
140+ sha256sum $(basename "$output") | tee $(basename "$output").sha256
141+ popd
142+ done
143+
144+ name : Copy release artifacts
145+ run : |
146+ mkdir dist/
147+ cp -v xtb*/xtb*.whl xtb*/xtb*.tar.gz dist/
148+
149+ # - name: Publish to Test PyPI
150+ # if: ${{ github.event_name == 'release' }}
151+ # uses: pypa/gh-action-pypi-publish@release/v1
152+ # with:
153+ # user: __token__
154+ # password: ${{ secrets.TEST_PYPI_TOKEN }}
155+ # repository_url: https://test.pypi.org/legacy/
156+
157+ - name : Upload assets
158+ uses : svenstaro/upload-release-action@v2
159+ if : ${{ github.event_name == 'release' }}
160+ with :
161+ repo_token : ${{ secrets.GITHUB_TOKEN }}
162+ file : xtb*/xtb*
163+ file_glob : true
164+ tag : ${{ github.ref }}
165+ overwrite : true
166+
167+ # - name: Publish to PyPI
168+ # if: ${{ github.event_name == 'release' }}
169+ # uses: pypa/gh-action-pypi-publish@release/v1
170+ # with:
171+ # user: __token__
172+ # password: ${{ secrets.PYPI_TOKEN }}
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