Merge pull request #1284 from edoapra/aocc60
Some checks failed
check_64_to_32 / check (push) Has been cancelled
NWChem_CI / build (ARMCI, build_openblas, true, gfortran, mpich, all, ubuntu-22.04) (push) Has been cancelled
NWChem_CI / build (GA_DEBIAN, libopenblas-pthread-dev, 4, true, gfortran, openmpi, all python, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-PR, gcc-10, true, gfortran-10, mpich, tinyqmpw python, ubuntu-22.04, 1) (push) Has been cancelled
NWChem_CI / build (MPI-PR, gcc-11, false, gfortran-11, mpich, tinyqmpw python, ubuntu-22.04) (push) Has been cancelled
NWChem_CI / build (MPI-PR, gcc-12, true, gfortran-12, openmpi, tce, macos-latest, 15.4) (push) Has been cancelled
NWChem_CI / build (MPI-PR, true, gfortran-13, openmpi, qmandpw qmd, macos-15, 15.0.1) (push) Has been cancelled
NWChem_CI / build (MPI-PR, true, ifx, intel, tinyqmpw python, ubuntu-22.04, 2) (push) Has been cancelled
NWChem_CI / build (MPI-PR, true, ifx, intel, tinyqmpw python, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-PR, true, ifx, intel, tinyqmpw python, ubuntu-latest, 2) (push) Has been cancelled
NWChem_CI / build (MPI-PT, gcc-10, true, gfortran-10, mpich, nwdft solvation driver, ubuntu-22.04, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, accelerate, 4, true, gfortran-14, openmpi, tinyqmpw, macos-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, amdclang, true, amdflang, mpich, tce, ubuntu-22.04) (push) Has been cancelled
NWChem_CI / build (MPI-TS, amdclang, true, amdflang, mpich, tinyqmpw python, ubuntu-22.04) (push) Has been cancelled
NWChem_CI / build (MPI-TS, brew_openblas, 4, gcc, true, gfortran, openmpi, nwdft driver solvation, macos-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 1, true, gfortran-9, openmpi, xtb qmd driver solvation, ubuntu-22.04, 2, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 4, gcc-11, true, gfortran-11, mpich, xtb driver solvation, ubuntu-22.04, 2, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 4, true, ifx, intel, xtb driver solvation, ubuntu-22.04, 2, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, mpich, qmandpw qmd, ubuntu-24.04-arm, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, mpich, qmandpw qmd, ubuntu-latest, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, mpich, tce, ubuntu-24.04-arm, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, mpich, tce, ubuntu-latest, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, mpich, tinyqmpw python, ubuntu-24.04-arm, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, mpich, tinyqmpw python, ubuntu-latest, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, qmandpw qmd, macos-latest, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, qmandpw qmd, ubuntu-24.04-arm, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, qmandpw qmd, ubuntu-latest, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, tce, macos-latest, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, tce, ubuntu-24.04-arm, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, tce, ubuntu-latest, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, tinyqmpw python, macos-latest, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, tinyqmpw python, ubuntu-24.04-arm, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, false, gfortran, openmpi, tinyqmpw python, ubuntu-latest, 13.2.1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, gcc-15, true, gfortran-15, openmpi, all, macos-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, 8, true, flang, mpich, all, macos-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, gcc-10, true, gfortran-10, mpich, qmandpw qmd, ubuntu-22.04, 2) (push) Has been cancelled
NWChem_CI / build (MPI-TS, build_openblas, true, gfortran-9, openmpi, xtb driver solvation, ubuntu-22.04, 2, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc, true, gfortran, openmpi, nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc, true, gfortran, openmpi, tinyqmpw, ubuntu-22.04, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc, true, gfortran-13, openmpi, tinyqmpw, macos-latest, 1, 15.3) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc, true, nvfortran, build_mpich, nwdft solvation driver, ubuntu-latest, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc, true, nvfortran, build_mpich, tinyqmpw python, ubuntu-22.04) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc, true, nvfortran, mpich, nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus, ubuntu-22.04) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc, true, nvfortran, mpich, qmandpw qmd, ubuntu-22.04, 2) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc-11, false, gfortran-11, mpich, tce, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc-11, true, gfortran-11, mpich, qmandpw qmd, ubuntu-latest, -1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, gcc-14, true, gfortran-14, openmpi, tinyqmpw python, macos-latest, 15.4) (push) Has been cancelled
NWChem_CI / build (MPI-TS, icx, true, ifx, intel, nwdft solvation driver, ubuntu-latest, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, icx, true, ifx, intel, tinyqmpw, ubuntu-22.04, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, internal, 4, true, gfortran, mpich, all, ubuntu-22.04, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, internal, 4, true, gfortran, mpich, all, ubuntu-latest, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, internal, 8, gcc, true, gfortran, mpich, nwdft solvation driver, ubuntu-22.04, -1, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, libopenblas64-openmp-dev, 8, gcc, true, gfortran, openmpi, nwdft driver solvation, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, libopenblas64-pthread-dev, 8, gcc, true, gfortran, openmpi, nwdft driver solvation, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, true, flang-20, build_mpich, tinyqmpw, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, true, flang-new-18, mpich, tinyqmpw, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, true, flang-new-19, mpich, tinyqmpw, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, true, gfortran-14, openmpi, tinyqmpw python, macos-15, 1, 15.2) (push) Has been cancelled
NWChem_CI / build (MPI-TS, true, ifx, intel, nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus, ubuntu-latest) (push) Has been cancelled
NWChem_CI / build (MPI-TS, true, ifx, intel, qmandpw qmd, ubuntu-latest, 2) (push) Has been cancelled
NWChem_CI / build (MPI-TS, true, ifx, intel, xtb driver solvation, ubuntu-22.04, 2, 1) (push) Has been cancelled
NWChem_CI / build (MPI-TS, true, nvfortran, mpich, xtb driver solvation, ubuntu-22.04, 2, 1) (push) Has been cancelled
NWChem_CI / build (SOCKETS, true, ifx, intel, tce, ubuntu-22.04, 2) (push) Has been cancelled
NWChem_CI / build (SOCKETS, true, ifx, intel, tce, ubuntu-latest, 2) (push) Has been cancelled
lint_python / lint_python (push) Has been cancelled

libxc: install pytest without relying on sudo installed pip
This commit is contained in:
NWChem: Open Source High-Performance Computational Chemistry 2026-07-22 17:00:19 -07:00 committed by GitHub
commit 86b193cfeb
No known key found for this signature in database
GPG key ID: B5690EEEBB952194

View file

@ -124,10 +124,18 @@ if [[ "${USE_HWOPT}" == "n" ]]; then
else
enable_xhost_flag=ON
fi
python3 -m venv vpytest
source vpytest/bin/activate
python -m pip install --upgrade pip pytest
python -m pip list
if command -v pytest >/dev/null 2>&1; then
echo "pytest is installed."
pytest --version
else
echo "Installing pytest" >&2
python3 -m venv --without-pip venv
source venv/bin/activate
curl -O https://bootstrap.pypa.io/get-pip.py
python3 get-pip.py
python -m pip install --upgrade pytest
pytest --version
fi
$CMAKE -E env CFLAGS="$cflags" LDFLAGS="$ldflags" FCFLAGS="$fcflags" FFLAGS="$fcflags" \
$CMAKE -DCMAKE_INSTALL_PREFIX=${NWCHEM_TOP}/src/libext/libxc/install -DCMAKE_C_COMPILER=$CC -DENABLE_FORTRAN=ON -DCMAKE_Fortran_COMPILER=$FC -DDISABLE_KXC=OFF \
-DBUILD_TESTING=ON -DBUILD_SHARED_LIBS=OFF \