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{
buildPythonPackage,
lib,
fetchFromGitHub,
cmake,
blas,
libcint,
libxc,
xcfun,
cppe,
h5py,
numpy,
scipy,
pytestCheckHook,
}:
buildPythonPackage rec {
pname = "pyscf";
version = "2.6.2";
format = "setuptools";
src = fetchFromGitHub {
owner = "pyscf";
repo = pname;
rev = "refs/tags/v${version}";
hash = "sha256-gudkKhC5Cpd6ZM9mJ1SfemqmwDqhDmpAfYE8XGFpzmA=";
};
# setup.py calls Cmake and passes the arguments in CMAKE_CONFIGURE_ARGS to cmake.
build-system = [ cmake ];
dontUseCmakeConfigure = true;
preConfigure = ''
export CMAKE_CONFIGURE_ARGS="-DBUILD_LIBCINT=0 -DBUILD_LIBXC=0 -DBUILD_XCFUN=0"
PYSCF_INC_DIR="${libcint}:${libxc}:${xcfun}";
'';
buildInputs = [
blas
libcint
libxc
xcfun
];
dependencies = [
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"
"test_libxc_gga_deriv4"
];
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 ];
};
}
|
