pkgs/development/python-modules/pyscf/default.nix

   1 { buildPythonPackage
   2 , lib
   3 , fetchFromGitHub
   4 , cmake
   5 , blas
   6 , libcint
   7 , libxc
   8 , xcfun
   9 , cppe
  10 , h5py
  11 , numpy
  12 , scipy
  13 , pytestCheckHook
  14 }:
  15
  16 buildPythonPackage rec {
  17   pname = "pyscf";
  18   version = "2.5.0";
  19   format = "setuptools";
  20
  21   src = fetchFromGitHub {
  22     owner = "pyscf";
  23     repo = pname;
  24     rev = "refs/tags/v${version}";
  25     hash = "sha256-UCchzoYsqeIGViewPf4KedmhYktXLmp5Me4lzb1i8p0=";
  26   };
  27
  28   # setup.py calls Cmake and passes the arguments in CMAKE_CONFIGURE_ARGS to cmake.
  29   nativeBuildInputs = [ cmake ];
  30   dontUseCmakeConfigure = true;
  31   preConfigure = ''
  32     export CMAKE_CONFIGURE_ARGS="-DBUILD_LIBCINT=0 -DBUILD_LIBXC=0 -DBUILD_XCFUN=0"
  33     PYSCF_INC_DIR="${libcint}:${libxc}:${xcfun}";
  34   '';
  35
  36   buildInputs = [
  37     blas
  38     libcint
  39     libxc
  40     xcfun
  41   ];
  42
  43   propagatedBuildInputs = [
  44     cppe
  45     h5py
  46     numpy
  47     scipy
  48   ];
  49
  50   nativeCheckInputs = [ pytestCheckHook ];
  51   pythonImportsCheck = [ "pyscf" ];
  52   preCheck = ''
  53     # Set config used by tests to ensure reproducibility
  54     echo 'pbc_tools_pbc_fft_engine = "NUMPY"' > pyscf/pyscf_config.py
  55     export OMP_NUM_THREADS=1
  56     ulimit -s 20000
  57     export PYSCF_CONFIG_FILE=$(pwd)/pyscf/pyscf_config.py
  58   '';
  59
  60   # Numerically slightly off tests
  61   disabledTests = [
  62     "test_tdhf_singlet"
  63     "test_ab_hf"
  64     "test_ea"
  65     "test_bz"
  66     "h2o_vdz"
  67     "test_mc2step_4o4e"
  68     "test_ks_noimport"
  69     "test_jk_hermi0"
  70     "test_j_kpts"
  71     "test_k_kpts"
  72     "test_lda"
  73     "high_cost"
  74     "skip"
  75     "call_in_background"
  76     "libxc_cam_beta_bug"
  77     "test_finite_diff_rks_eph"
  78     "test_finite_diff_uks_eph"
  79     "test_finite_diff_roks_grad"
  80     "test_finite_diff_df_roks_grad"
  81     "test_frac_particles"
  82     "test_nosymm_sa4_newton"
  83     "test_pipek"
  84     "test_n3_cis_ewald"
  85     "test_veff"
  86     "test_collinear_kgks_gga"
  87     "test_libxc_gga_deriv4"
  88   ];
  89
  90   pytestFlagsArray = [
  91     "--ignore=pyscf/pbc/tdscf"
  92     "--ignore=pyscf/pbc/gw"
  93     "--ignore-glob=*_slow.*py"
  94     "--ignore-glob=*_kproxy_.*py"
  95     "--ignore-glob=test_proxy.py"
  96   ];
  97
  98   meta = with lib; {
  99     description = "Python-based simulations of chemistry framework";
 100     homepage = "https://github.com/pyscf/pyscf";
 101     license = licenses.asl20;
 102     platforms = [ "x86_64-linux" "x86_64-darwin" ];
 103     maintainers = [ maintainers.sheepforce ];
 104   };
 105 }