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pyscf: Add version 2.14.0 (#2415) #7
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| # SPDX-FileCopyrightText: 2026 The RISE Project | |
| # SPDX-License-Identifier: MIT | |
| --- | |
| # This workflow follows upstream's own release-pypi-aarch64 job: | |
| # https://github.com/pyscf/pyscf/blob/master/.github/workflows/publish.yml | |
| name: Build pyscf wheels (riscv64) | |
| on: | |
| workflow_dispatch: | |
| inputs: | |
| version: | |
| description: 'Version glob to (re)build; empty builds every version of docs/packages/pyscf.yaml not released yet' | |
| required: false | |
| default: '' | |
| pull_request: | |
| branches: [main] | |
| paths: | |
| - '.github/workflows/build-pyscf.yml' | |
| - 'docs/packages/pyscf.yaml' | |
| push: | |
| branches: [main] | |
| paths: | |
| - '.github/workflows/build-pyscf.yml' | |
| - 'docs/packages/pyscf.yaml' | |
| concurrency: | |
| group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }} | |
| cancel-in-progress: true | |
| permissions: | |
| contents: read | |
| env: | |
| MANYLINUX_RISCV64_IMAGE: quay.io/pypa/manylinux_2_39_riscv64 | |
| LIBCINT_VERSION: v6.1.3 | |
| LIBXC_VERSION: '7.0.0' | |
| XCFUN_REF: a89b783 | |
| jobs: | |
| setup: | |
| uses: $/.github/workflows/_setup.yml | |
| with: | |
| package: pyscf | |
| version: ${{ inputs.version }} | |
| build_wheels: | |
| needs: [setup] | |
| if: needs.setup.outputs.versions != '[]' | |
| name: Build pyscf ${{ matrix.version }} py3-manylinux_riscv64 | |
| runs-on: ubuntu-24.04-riscv | |
| timeout-minutes: 1440 | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| version: ${{ fromJSON(needs.setup.outputs.versions) }} | |
| env: | |
| PYSCF_VERSION: ${{ matrix.version }} | |
| steps: | |
| - name: Checkout pyscf v${{ env.PYSCF_VERSION }} | |
| uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1 # v7.0.1 | |
| with: | |
| repository: pyscf/pyscf | |
| ref: v${{ env.PYSCF_VERSION }} | |
| path: pyscf | |
| persist-credentials: false | |
| - name: Build wheel | |
| run: | | |
| mkdir -p wheelhouse | |
| set -o pipefail | |
| docker run --rm -i --network=host \ | |
| -v "${GITHUB_WORKSPACE}:/work" -w /work/pyscf \ | |
| -e LIBCINT_VERSION -e LIBXC_VERSION -e XCFUN_REF \ | |
| "${MANYLINUX_RISCV64_IMAGE}" \ | |
| bash <<'SCRIPT' 2>&1 | tee build.log | |
| set -eux | |
| dnf -y install openblas-devel gcc | |
| # Upstream's own official Linux wheels ship no licence for any of these; | |
| # send this fix upstream too. | |
| curl -fsSLo LICENSE.libcint "https://raw.githubusercontent.com/sunqm/libcint/${LIBCINT_VERSION}/LICENSE" | |
| curl -fsSLo LICENSE.libxc "https://gitlab.com/libxc/libxc/-/raw/${LIBXC_VERSION}/COPYING" | |
| curl -fsSLo LICENSE.xcfun "https://raw.githubusercontent.com/dftlibs/xcfun/${XCFUN_REF}/LICENSE.md" | |
| cp /usr/share/licenses/openblas/LICENSE LICENSE.openblas | |
| PYTHON_BIN=/opt/python/cp312-cp312/bin/python | |
| export PATH="/opt/python/cp312-cp312/bin:${PATH}" | |
| "${PYTHON_BIN}" -m pip install -q -U pip setuptools wheel auditwheel | |
| export PIP_EXTRA_INDEX_URL=https://pypi.riseproject.dev/simple/ | |
| export PIP_ONLY_BINARY=cmake | |
| # WITH_F12/ENABLE_SMD=OFF matches upstream's own macOS build; the Linux | |
| # jobs turn ENABLE_SMD on, which also links in pyscf's own GPLv3-licensed | |
| # MNSOL solvent code (pyscf/lib/solvent), kept out of scope here. | |
| export CMAKE_CONFIGURE_ARGS="-DWITH_F12=OFF -DENABLE_SMD=OFF" | |
| export CMAKE_BUILD_PARALLEL_LEVEL=4 | |
| "${PYTHON_BIN}" -m pip wheel -v --no-deps --no-clean -w /tmp/wheelhouse . | |
| auditwheel repair /tmp/wheelhouse/pyscf-*.whl --lib-sdir /lib -w /work/wheelhouse | |
| SCRIPT | |
| - name: Upload build log | |
| if: failure() | |
| uses: actions/upload-artifact@043fb46d1a93c77aae656e7c1c64a875d1fc6a0a # v7.0.1 | |
| with: | |
| name: pyscf-${{ env.PYSCF_VERSION }}-build-log | |
| path: build.log | |
| - uses: actions/upload-artifact@043fb46d1a93c77aae656e7c1c64a875d1fc6a0a # v7.0.1 | |
| with: | |
| name: pyscf-${{ env.PYSCF_VERSION }}-py3-manylinux_riscv64 | |
| path: wheelhouse/*.whl | |
| if-no-files-found: error | |
| - name: Test wheel | |
| run: | | |
| docker run --rm -i --network=host \ | |
| -v "${GITHUB_WORKSPACE}:/work" -w /work/pyscf \ | |
| -e PIP_EXTRA_INDEX_URL=https://pypi.riseproject.dev/simple/ \ | |
| "${MANYLINUX_RISCV64_IMAGE}" \ | |
| bash <<'SCRIPT' | |
| set -eux | |
| PYTHON_BIN=/opt/python/cp312-cp312/bin/python | |
| "${PYTHON_BIN}" -m pip install -q --only-binary=:all: /work/wheelhouse/*.whl | |
| "${PYTHON_BIN}" -m pip install -q pytest | |
| # cd out of /work/pyscf first (gotcha 612): the build step's --no-clean | |
| # pip wheel leaves pyscf.egg-info there, and `python -c` puts cwd on | |
| # sys.path[0], so importlib.metadata resolves that stale egg-info instead | |
| # of the installed wheel and the licence check below sees an empty set. | |
| cd /tmp | |
| licences=$("${PYTHON_BIN}" -c " | |
| import importlib.metadata as m | |
| print(sorted(p.name for p in m.files('pyscf') if '.dist-info/licenses/' in str(p))) | |
| ") | |
| echo "$licences" | |
| "${PYTHON_BIN}" -c " | |
| import importlib.metadata as m | |
| names = {p.name for p in m.files('pyscf') if '.dist-info/licenses/' in str(p)} | |
| expected = {'LICENSE', 'NOTICE', 'LICENSE.libcint', 'LICENSE.libxc', 'LICENSE.xcfun', 'LICENSE.openblas'} | |
| assert expected <= names, names | |
| " | |
| echo 'pbc_tools_pbc_fft_engine = "NUMPY"' > .pyscf_conf.py | |
| echo 'scf_hf_SCF_mute_chkfile = True' >> .pyscf_conf.py | |
| export PYSCF_CONFIG_FILE=/tmp/.pyscf_conf.py | |
| export OMP_NUM_THREADS=1 | |
| ulimit -s 20000 | |
| "${PYTHON_BIN}" -c "import pyscf; from pyscf import gto, scf | |
| mol = gto.M(atom='H 0 0 0; H 0 0 0.74', basis='sto-3g') | |
| mf = scf.RHF(mol).run() | |
| assert abs(mf.e_tot - (-1.1167)) < 1e-3, mf.e_tot | |
| print('HF energy ok:', mf.e_tot)" | |
| # Rename the checkout's package dir before collection (gotcha 618): even under | |
| # pytest.ini's --import-mode=importlib, a test nested inside the package gets its | |
| # ancestor packages imported straight off disk by walking up __init__.py files, so | |
| # pyscf itself loads from this in-place build, not the installed wheel. Renaming | |
| # breaks the name match and pyscf/__init__.py's own `from pyscf import lib` then | |
| # falls through to the installed copy via normal sys.path. | |
| mv /work/pyscf/pyscf /work/pyscf/pyscf-src | |
| # pytest's Package.setup() still imports each package __init__.py it collects | |
| # through, and resolves names only up to the non-identifier `pyscf-src`, so | |
| # grad/__init__.py runs again as a top-level `grad` whose rhf.py rebinds the | |
| # installed scf.hf.RHF.Gradients to a duplicate class (tools/test/test_finite_diff.py | |
| # then fails isinstance(..., GradientsBase)). No pyscf test dir has an __init__.py, | |
| # so dropping these changes nothing collected and imports nothing from the checkout. | |
| find /work/pyscf/pyscf-src -name __init__.py -delete | |
| # Run from the checkout root like upstream's CI: pytest anchors pytest.ini's | |
| # --ignore-glob patterns (*_slow*.py, *test_bz*, ...) at the cwd, so from /tmp none | |
| # matched. The pytest script, unlike `python -m`, keeps the cwd (and gotcha 612's | |
| # stale egg-info) off sys.path. | |
| cd /work/pyscf | |
| # Deselected for riscv64 rounding at the edge of each test's own numerical noise | |
| # (gotcha 304), none is a wrong result: | |
| # - pbc/grad *_stress test_get_vxc_*: analytic XC stress vs a 1e-5 central difference | |
| # of the XC grid energy. The bound (1e-9; 1e-8 for kuks) is only 28-45 ULP of that | |
| # energy; riscv64 lands at 48-67 ULP (1.06e-9 to 1.48e-9; 2.06e-8). The full-SCF | |
| # test_{lda,gga}_vs_finite_difference stress checks in the same files pass. | |
| # - test_davidson_diag_matrix: for a = 2*I the eigenvalue is 2*dot(x, x) of a | |
| # normalised x, and assertAlmostEqual on that size-1 array passes only when it is | |
| # bit-exactly 2.0; a 1-ULP ddot difference raises TypeError (no ndarray.__round__). | |
| # - test_weight_orth: norm of (wSw)^-1/2 for a cond-6e7 random Gram matrix, asserted | |
| # to 8 places. riscv64 is 6.5e-9 off; on x86_64 a 1-ULP perturbation of S alone | |
| # moves it by up to 4.6e-9. Its orthonormality assertion passes. | |
| /opt/python/cp312-cp312/bin/pytest pyscf-src -c pytest.ini \ | |
| --ignore=/work/pyscf/pyscf-src/adc \ | |
| --ignore=/work/pyscf/pyscf-src/pbc/df \ | |
| --ignore=/work/pyscf/pyscf-src/pbc/cc \ | |
| --ignore=/work/pyscf/pyscf-src/solvent \ | |
| --ignore=/work/pyscf/pyscf-src/grad/test/test_ucasci.py \ | |
| --deselect pyscf-src/pbc/grad/test/test_krks_stress.py::KnownValues::test_get_vxc_gga \ | |
| --deselect pyscf-src/pbc/grad/test/test_krks_stress.py::KnownValues::test_get_vxc_lda \ | |
| --deselect pyscf-src/pbc/grad/test/test_kuks_stress.py::KnownValues::test_get_vxc_gga \ | |
| --deselect pyscf-src/pbc/grad/test/test_rks_stress.py::KnownValues::test_get_vxc_gga \ | |
| --deselect pyscf-src/pbc/grad/test/test_rks_stress.py::KnownValues::test_get_vxc_lda \ | |
| --deselect pyscf-src/pbc/grad/test/test_rks_stress.py::KnownValues::test_get_vxc_mgga \ | |
| --deselect pyscf-src/lib/test/test_linalg_helper.py::KnownValues::test_davidson_diag_matrix \ | |
| --deselect pyscf-src/lo/test/test_orth.py::KnownValues::test_weight_orth | |
| SCRIPT | |
| gpl_sources: | |
| needs: [setup] | |
| if: needs.setup.outputs.versions != '[]' | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| version: ${{ fromJSON(needs.setup.outputs.versions) }} | |
| name: Collect GPL sources | |
| runs-on: ubuntu-24.04-riscv | |
| env: | |
| PYSCF_VERSION: ${{ matrix.version }} | |
| steps: | |
| - name: Checkout python-wheels | |
| uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1 # v7.0.1 | |
| with: | |
| persist-credentials: false | |
| # OpenBLAS is compiled with gfortran and pyscf links OpenMP, so | |
| # auditwheel vendors the image's libgfortran and libgomp. | |
| - uses: ./actions/collect-gpl-sources | |
| with: | |
| image: ${{ env.MANYLINUX_RISCV64_IMAGE }} | |
| packages: gcc | |
| output: gpl-sources.tar | |
| - uses: actions/upload-artifact@043fb46d1a93c77aae656e7c1c64a875d1fc6a0a # v7.0.1 | |
| with: | |
| name: pyscf-${{ env.PYSCF_VERSION }}-gpl-sources | |
| path: gpl-sources.tar | |
| if-no-files-found: error | |
| publish: | |
| name: Publish pyscf ${{ matrix.version }} | |
| needs: [setup, build_wheels, gpl_sources] | |
| if: needs.setup.outputs.versions != '[]' | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| version: ${{ fromJSON(needs.setup.outputs.versions) }} | |
| permissions: | |
| contents: write | |
| pull-requests: write | |
| uses: $/.github/workflows/_publish-wheel.yml | |
| secrets: | |
| app-private-key: ${{ secrets.RISEPROJECT_APP_PRIVATE_KEY }} | |
| with: | |
| artifact-pattern: pyscf-${{ matrix.version }}-py3-manylinux_riscv64 | |
| gpl-sources-artifact: pyscf-${{ matrix.version }}-gpl-sources | |
| gpl-sources-description: gcc |