Merge pull request #263588 from sheepforce/pyscf

, h5py

, numpy

, scipy

, nose

, nose-exclude

, pytestCheckHook

}:

buildPythonPackage rec {

    scipy

  ];

  nativeCheckInputs = [ nose nose-exclude ];

  nativeCheckInputs = [ pytestCheckHook ];

  pythonImportsCheck = [ "pyscf" ];

  preCheck = ''

    # Set config used by tests to ensure reproducibility

    ulimit -s 20000

    export PYSCF_CONFIG_FILE=$(pwd)/pyscf/pyscf_config.py

  '';

  # As defined for the PySCF CI at https://github.com/pyscf/pyscf/blob/master/.github/workflows/run_tests.sh

  # minus some additionally numerically instable tests, that are sensitive to BLAS, FFTW, etc.

  checkPhase = ''

    runHook preCheck

    nosetests pyscf/ -v \

      --exclude-dir=examples --exclude-dir=pyscf/pbc/grad \

      --exclude-dir=pyscf/x2c \

      --exclude-dir=pyscf/adc \

      --exclude-dir=pyscf/pbc/tdscf \

      -e test_bz \

      -e h2o_vdz \

      -e test_mc2step_4o4e \

      -e test_ks_noimport \

      -e test_jk_hermi0 \

      -e test_j_kpts \

      -e test_k_kpts \

      -e test_lda \

      -e high_cost \

      -e skip \

      -e call_in_background \

      -e libxc_cam_beta_bug \

      -e test_finite_diff_rks_eph \

      -e test_finite_diff_uks_eph \

      -e test_finite_diff_roks_grad \

      -e test_finite_diff_df_roks_grad \

      -e test_frac_particles \

      -e test_nosymm_sa4_newton \

      -e test_pipek \

      -e test_n3_cis_ewald \

      -e test_veff \

      -I test_kuccsd_supercell_vs_kpts\.py \

      -I test_kccsd_ghf\.py \

      -I test_h_.*\.py \

      --exclude-test=pyscf/pbc/gw/test/test_kgw_slow_supercell.DiamondTestSupercell3 \

      --exclude-test=pyscf/pbc/gw/test/test_kgw_slow_supercell.DiamondKSTestSupercell3 \

      --exclude-test=pyscf/pbc/gw/test/test_kgw_slow.DiamondTestSupercell3 \

      --exclude-test=pyscf/pbc/gw/test/test_kgw_slow.DiamondKSTestSupercell3 \

      --exclude-test=pyscf/pbc/tdscf/test/test_krhf_slow_supercell.DiamondTestSupercell3 \

      --exclude-test=pyscf/pbc/tdscf/test/test_kproxy_hf.DiamondTestSupercell3 \

      --exclude-test=pyscf/pbc/tdscf/test/test_kproxy_ks.DiamondTestSupercell3 \

      --exclude-test=pyscf/pbc/tdscf/test/test_kproxy_supercell_hf.DiamondTestSupercell3 \

      --exclude-test=pyscf/pbc/tdscf/test/test_kproxy_supercell_ks.DiamondTestSupercell3 \

      -I .*_slow.*py -I .*_kproxy_.*py -I test_proxy.py tdscf/*_slow.py gw/*_slow.py

  # Numerically slightly off tests

  disabledTests = [

    "test_tdhf_singlet"

    "test_ab_hf"

    "test_ea"

    "test_bz"

    "h2o_vdz"

    "test_mc2step_4o4e"

    "test_ks_noimport"

    "test_jk_hermi0"

    "test_j_kpts"

    "test_k_kpts"

    "test_lda"

    "high_cost"

    "skip"

    "call_in_background"

    "libxc_cam_beta_bug"

    "test_finite_diff_rks_eph"

    "test_finite_diff_uks_eph"

    "test_finite_diff_roks_grad"

    "test_finite_diff_df_roks_grad"

    "test_frac_particles"

    "test_nosymm_sa4_newton"

    "test_pipek"

    "test_n3_cis_ewald"

    "test_veff"

    "test_collinear_kgks_gga"

  ];

    runHook postCheck

  '';

  pytestFlagsArray = [

    "--ignore=pyscf/pbc/tdscf"

    "--ignore=pyscf/pbc/gw"

    "--ignore-glob=*_slow.*py"

    "--ignore-glob=*_kproxy_.*py"

    "--ignore-glob=test_proxy.py"

  ];

  meta = with lib; {

    description = "Python-based simulations of chemistry framework";