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{ buildPythonPackage
, lib
, fetchFromGitHub
, cmake
, blas
, libcint
, libxc
, xcfun
, cppe
, h5py
, numpy
, scipy
, nose
, nose-exclude
}:
buildPythonPackage rec {
pname = "pyscf";
version = "2.3.0";
src = fetchFromGitHub {
owner = "pyscf";
repo = pname;
rev = "v${version}";
hash = "sha256-x693NB0oc9X7SuDZlV3VKOmgnIgKA39O9yswDM0outk=";
};
# setup.py calls Cmake and passes the arguments in CMAKE_CONFIGURE_ARGS to cmake.
nativeBuildInputs = [ cmake ];
dontUseCmakeConfigure = true;
preConfigure = ''
export CMAKE_CONFIGURE_ARGS="-DBUILD_LIBCINT=0 -DBUILD_LIBXC=0 -DBUILD_XCFUN=0"
PYSCF_INC_DIR="${libcint}:${libxc}:${xcfun}";
'';
buildInputs = [
blas
libcint
libxc
xcfun
];
propagatedBuildInputs = [
cppe
h5py
numpy
scipy
];
nativeCheckInputs = [ nose nose-exclude ];
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
'';
# 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
runHook postCheck
'';
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 ];
};
}
|