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What happens if I push all of nixpkgs
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2.2 kB · 104 lines
Nix
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buildPythonPackage rec { pname = "pyscf"; version = "2.4.0"; format = "setuptools";
src = fetchFromGitHub { owner = "pyscf"; repo = pname; rev = "v${version}"; hash = "sha256-+dZsXiLqqyRWr1eOEVSHZ1KMM760hrDaT07ylZUcGmo="; };
# setup.py calls Cmake and passes the arguments in CMAKE_CONFIGURE_ARGS to cmake. nativeBuildInputs = [ cmake ]; dontUseCmakeConfigure = true; preConfigure = '' export CMAKE_CONFIGURE_ARGS="-DBUILD_LIBCINT=0 -DBUILD_LIBXC=0 -DBUILD_XCFUN=0" PYSCF_INC_DIR="${libcint}:${libxc}:${xcfun}"; '';
buildInputs = [ blas libcint libxc xcfun ];
propagatedBuildInputs = [ cppe h5py numpy scipy ];
nativeCheckInputs = [ pytestCheckHook ]; pythonImportsCheck = [ "pyscf" ]; preCheck = '' # Set config used by tests to ensure reproducibility echo 'pbc_tools_pbc_fft_engine = "NUMPY"' > pyscf/pyscf_config.py export OMP_NUM_THREADS=1 ulimit -s 20000 export PYSCF_CONFIG_FILE=$(pwd)/pyscf/pyscf_config.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" ];
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"; homepage = "https://github.com/pyscf/pyscf"; license = licenses.asl20; platforms = [ "x86_64-linux" "x86_64-darwin" ]; maintainers = [ maintainers.sheepforce ]; };}