112 lines
2.4 KiB
Nix
112 lines
2.4 KiB
Nix
{
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buildPythonPackage,
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lib,
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fetchFromGitHub,
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cmake,
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blas,
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libcint,
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libxc,
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xcfun,
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cppe,
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h5py,
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numpy,
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scipy,
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pytestCheckHook,
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}:
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buildPythonPackage rec {
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pname = "pyscf";
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version = "2.6.2";
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format = "setuptools";
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src = fetchFromGitHub {
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owner = "pyscf";
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repo = pname;
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rev = "refs/tags/v${version}";
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hash = "sha256-gudkKhC5Cpd6ZM9mJ1SfemqmwDqhDmpAfYE8XGFpzmA=";
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};
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# setup.py calls Cmake and passes the arguments in CMAKE_CONFIGURE_ARGS to cmake.
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build-system = [ cmake ];
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dontUseCmakeConfigure = true;
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preConfigure = ''
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export CMAKE_CONFIGURE_ARGS="-DBUILD_LIBCINT=0 -DBUILD_LIBXC=0 -DBUILD_XCFUN=0"
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PYSCF_INC_DIR="${libcint}:${libxc}:${xcfun}";
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'';
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buildInputs = [
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blas
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libcint
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libxc
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xcfun
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];
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dependencies = [
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cppe
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h5py
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numpy
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scipy
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];
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nativeCheckInputs = [ pytestCheckHook ];
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pythonImportsCheck = [ "pyscf" ];
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preCheck = ''
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# Set config used by tests to ensure reproducibility
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echo 'pbc_tools_pbc_fft_engine = "NUMPY"' > pyscf/pyscf_config.py
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export OMP_NUM_THREADS=1
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ulimit -s 20000
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export PYSCF_CONFIG_FILE=$(pwd)/pyscf/pyscf_config.py
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'';
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# Numerically slightly off tests
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disabledTests = [
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"test_tdhf_singlet"
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"test_ab_hf"
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"test_ea"
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"test_bz"
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"h2o_vdz"
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"test_mc2step_4o4e"
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"test_ks_noimport"
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"test_jk_hermi0"
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"test_j_kpts"
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"test_k_kpts"
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"test_lda"
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"high_cost"
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"skip"
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"call_in_background"
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"libxc_cam_beta_bug"
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"test_finite_diff_rks_eph"
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"test_finite_diff_uks_eph"
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"test_finite_diff_roks_grad"
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"test_finite_diff_df_roks_grad"
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"test_frac_particles"
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"test_nosymm_sa4_newton"
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"test_pipek"
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"test_n3_cis_ewald"
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"test_veff"
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"test_collinear_kgks_gga"
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"test_libxc_gga_deriv4"
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"test_sacasscf_grad"
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];
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pytestFlagsArray = [
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"--ignore=pyscf/pbc/tdscf"
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"--ignore=pyscf/pbc/gw"
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"--ignore-glob=*_slow.*py"
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"--ignore-glob=*_kproxy_.*py"
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"--ignore-glob=test_proxy.py"
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"--ignore-glob=pyscf/nac/test/test_sacasscf.py"
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"--ignore-glob=pyscf/grad/test/test_casscf.py"
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];
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meta = with lib; {
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description = "Python-based simulations of chemistry framework";
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homepage = "https://github.com/pyscf/pyscf";
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license = licenses.asl20;
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platforms = [
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"x86_64-linux"
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"x86_64-darwin"
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];
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maintainers = [ maintainers.sheepforce ];
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};
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}
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