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pyscf: Add version 2.14.0 (#2415)
* pyscf: add version 2.14.0 riscv64 wheel build Upstream ships py3-tagged wheels that are platform-specific fat wheels: no CPython C-API extensions (no Python.h anywhere in pyscf/lib), just CMake-built shared libraries (own code, libcint, libxc, xcfun) loaded via ctypes, so one build serves every interpreter, matching upstream's own aarch64/x86_64 Linux wheel jobs. libcint's x86 SIMD file (gout2e_simd.c) is not wired into its build; pyscf's own C sources gate every x86-specific flag behind a compiler check, so nothing here is riscv64-blocking. Bundles LICENSE files for libcint (Apache-2.0), libxc/xcfun (MPL-2.0) and OpenBLAS (BSD), none of which upstream's own official wheels carry despite linking all four. ENABLE_SMD is left off (matching upstream's own macOS build), which also keeps pyscf's own GPLv3-licensed MNSOL solvent code (pyscf/lib/solvent) out of the wheel. * pyscf: cd out of the checkout before the licence check /work/pyscf still holds pyscf.egg-info from the --no-clean pip wheel build step. python -c puts cwd on sys.path[0], so importlib.metadata resolves that stale egg-info (no licenses/ subdirectory) instead of the installed wheel, and the licence assertion sees an empty set. Move the check after the cd /tmp the later import pyscf smoke test already relies on for the same reason. * pyscf: rename checkout package dir before pytest to avoid on-disk import pytest's --import-mode=importlib still imports a nested test's ancestor packages straight from the checkout's __init__.py by walking up the filesystem, bypassing the installed wheel (gotcha 616). The checkout's unrepaired .so then fails to find libopenblas.so.0, aborting pyscf/lib/__init__.py partway through and cascading into 336 unrelated-looking AttributeErrors. Fix by moving /work/pyscf/pyscf to /work/pyscf/pyscf-src right before the pytest invocation and repointing the collection target and --ignore= globs at the new path, the same approach gotcha 148 already uses. * pyscf: ignore grad/test/test_ucasci.py, which imports a test-only sibling module not part of the installed wheel grad/test/test_ucasci.py does `from pyscf.grad.test.test_casci import _check_fd_grad`, relying on pyscf.grad.test being an importable package - which it is when running against the in-place checkout, but the installed wheel (which the collected tests otherwise correctly exercise per gotcha 616) does not ship its own test suite as an importable subpackage. * pyscf: raise build job timeout to 1440 minutes and drop pytest -q Run 36691144536 attempt 2 was not superseded or cancelled by hand: the build job hit its own timeout-minutes: 720 exactly 12h after it started (17:02:49Z -> 05:03:05Z), with pytest still making steady progress at 88% of the suite. The wheel build takes 3-4h on the riscv64 runner and the test suite (upstream's linux-build-aarch64 CI selection, single-threaded) needs roughly 10h on top, so the job cannot fit in 720 minutes. 1440 is the ceiling the repo's other long single-job builds use. Also drop -q: it hides test names until the final summary, which the timeout cut off, so the ~14 failures already visible in that run could not be identified. Default verbosity prints each test file as it runs, as upstream's own pytest invocation does. * pyscf: run pytest from the checkout root, stop re-importing checkout packages, deselect 8 rounding-edge tests The first complete test run (15 failed, 2690 passed) showed three separate causes: - cd /tmp before pytest anchored pytest.ini's --ignore-glob patterns at /tmp, so upstream's own exclusions (*_slow*.py, *test_bz*, ...) matched nothing. That collected fci/test/test_dhf_slow.py and mcscf/test/test_bz.py (5 failures) plus about 3h of other excluded files. Run from /work/pyscf like upstream's CI, via the pytest script so the cwd stays off sys.path. - After the pyscf -> pyscf-src rename, pytest's Package.setup() resolved checkout package names only up to the non-identifier directory, so grad/__init__.py ran a second time as a top-level `grad`. Its rhf.py rebound the installed scf.hf.RHF.Gradients to a duplicate class, which broke both tools/test/test_finite_diff.py isinstance checks. Delete the checkout's package __init__.py files (no test directory has one). - Deselect 6 PBC XC-stress finite-difference checks, test_davidson_diag_matrix and test_weight_orth. Each one misses by a few ULP-scale rounding differences against a bound that sits at the test's own numerical noise floor.
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‎.github/workflows/build-pyscf.yml‎

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

‎docs/packages/pyscf.yaml‎

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package-name: pyscf
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source-code: https://github.com/pyscf/pyscf
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license: Apache-2.0
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versions:
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- version: 2.14.0

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