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

   1 {
   2   buildPythonPackage,
   3   lib,
   4   fetchFromGitHub,
   5   cmake,
   6   blas,
   7   libcint,
   8   libxc,
   9   xcfun,
  10   cppe,
  11   h5py,
  12   numpy,
  13   scipy,
  14   pytestCheckHook,
  15 }:
  16
  17 buildPythonPackage rec {
  18   pname = "pyscf";
  19   version = "2.7.0";
  20   format = "setuptools";
  21
  22   src = fetchFromGitHub {
  23     owner = "pyscf";
  24     repo = pname;
  25     rev = "refs/tags/v${version}";
  26     hash = "sha256-lXOREy0BABcjpAkxIMy245SAX8HfJKj/QSHGob14GgI=";
  27   };
  28
  29   # setup.py calls Cmake and passes the arguments in CMAKE_CONFIGURE_ARGS to cmake.
  30   build-system = [ cmake ];
  31   dontUseCmakeConfigure = true;
  32   preConfigure = ''
  33     export CMAKE_CONFIGURE_ARGS="-DBUILD_LIBCINT=0 -DBUILD_LIBXC=0 -DBUILD_XCFUN=0"
  34     PYSCF_INC_DIR="${libcint}:${libxc}:${xcfun}";
  35   '';
  36
  37   buildInputs = [
  38     blas
  39     libcint
  40     libxc
  41     xcfun
  42   ];
  43
  44   dependencies = [
  45     cppe
  46     h5py
  47     numpy
  48     scipy
  49   ];
  50
  51   nativeCheckInputs = [ pytestCheckHook ];
  52   pythonImportsCheck = [ "pyscf" ];
  53   preCheck = ''
  54     # Set config used by tests to ensure reproducibility
  55     echo 'pbc_tools_pbc_fft_engine = "NUMPY"' > pyscf/pyscf_config.py
  56     export OMP_NUM_THREADS=1
  57     ulimit -s 20000
  58     export PYSCF_CONFIG_FILE=$(pwd)/pyscf/pyscf_config.py
  59   '';
  60
  61   # Numerically slightly off tests
  62   disabledTests = [
  63     "test_tdhf_singlet"
  64     "test_ab_hf"
  65     "test_ea"
  66     "test_bz"
  67     "h2o_vdz"
  68     "test_mc2step_4o4e"
  69     "test_ks_noimport"
  70     "test_jk_hermi0"
  71     "test_j_kpts"
  72     "test_k_kpts"
  73     "test_lda"
  74     "high_cost"
  75     "skip"
  76     "call_in_background"
  77     "libxc_cam_beta_bug"
  78     "test_finite_diff_rks_eph"
  79     "test_finite_diff_uks_eph"
  80     "test_finite_diff_roks_grad"
  81     "test_finite_diff_df_roks_grad"
  82     "test_frac_particles"
  83     "test_nosymm_sa4_newton"
  84     "test_pipek"
  85     "test_n3_cis_ewald"
  86     "test_veff"
  87     "test_collinear_kgks_gga"
  88     "test_libxc_gga_deriv4"
  89     "test_sacasscf_grad"
  90   ];
  91
  92   pytestFlagsArray = [
  93     "--ignore=pyscf/pbc/tdscf"
  94     "--ignore=pyscf/pbc/gw"
  95     "--ignore-glob=*_slow.*py"
  96     "--ignore-glob=*_kproxy_.*py"
  97     "--ignore-glob=test_proxy.py"
  98     "--ignore-glob=pyscf/nac/test/test_sacasscf.py"
  99     "--ignore-glob=pyscf/grad/test/test_casscf.py"
 100   ];
 101
 102   meta = with lib; {
 103     description = "Python-based simulations of chemistry framework";
 104     homepage = "https://github.com/pyscf/pyscf";
 105     license = licenses.asl20;
 106     platforms = [
 107       "x86_64-linux"
 108       "x86_64-darwin"
 109     ];
 110     maintainers = [ maintainers.sheepforce ];
 111   };
 112 }