build-pyscf.yml

# 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