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

   1 { buildPythonPackage
   2 , lib
   3 , fetchFromGitHub
   4 , fetchpatch
   5 , cmake
   6 , blas
   7 , libcint
   8 , libxc
   9 , xcfun
  10 , cppe
  11 , h5py
  12 , numpy
  13 , scipy
  14 , nose
  15 , nose-exclude
  16 }:
  17
  18 buildPythonPackage rec {
  19   pname = "pyscf";
  20   version = "2.1.1";
  21
  22   src = fetchFromGitHub {
  23     owner = "pyscf";
  24     repo = pname;
  25     rev = "v${version}";
  26     hash = "sha256-KMxwyAK00Zc0i76zWTMznfXQCVCt+4HOH8SlwuOCORk=";
  27   };
  28
  29   patches = [ (fetchpatch {
  30     name = "libxc-6";  # https://github.com/pyscf/pyscf/pull/1467
  31     url = "https://github.com/pyscf/pyscf/commit/ebcfacc90e119cd7f9dcdbf0076a84660349fc79.patch";
  32     sha256 = "sha256-O+eDlUKJeThxQcHrMGqxjDfRCmCNP+OCgv/L72jAF/o=";
  33   })];
  34
  35   # setup.py calls Cmake and passes the arguments in CMAKE_CONFIGURE_ARGS to cmake.
  36   nativeBuildInputs = [ cmake ];
  37   dontUseCmakeConfigure = true;
  38   preConfigure = ''
  39     export CMAKE_CONFIGURE_ARGS="-DBUILD_LIBCINT=0 -DBUILD_LIBXC=0 -DBUILD_XCFUN=0"
  40     PYSCF_INC_DIR="${libcint}:${libxc}:${xcfun}";
  41   '';
  42
  43   buildInputs = [
  44     blas
  45     libcint
  46     libxc
  47     xcfun
  48   ];
  49
  50   propagatedBuildInputs = [
  51     cppe
  52     h5py
  53     numpy
  54     scipy
  55   ];
  56
  57   checkInputs = [ nose nose-exclude ];
  58
  59   pythonImportsCheck = [ "pyscf" ];
  60   preCheck = ''
  61     # Set config used by tests to ensure reproducibility
  62     echo 'pbc_tools_pbc_fft_engine = "NUMPY"' > pyscf/pyscf_config.py
  63     export OMP_NUM_THREADS=1
  64     ulimit -s 20000
  65     export PYSCF_CONFIG_FILE=$(pwd)/pyscf/pyscf_config.py
  66   '';
  67   # As defined for the PySCF CI at https://github.com/pyscf/pyscf/blob/master/.github/workflows/run_tests.sh
  68   # minus some additionally numerically instable tests, that are sensitive to BLAS, FFTW, etc.
  69   checkPhase = ''
  70     runHook preCheck
  71
  72     nosetests pyscf/ -v \
  73       --exclude-dir=examples --exclude-dir=pyscf/pbc/grad \
  74       --exclude-dir=pyscf/x2c \
  75       --exclude-dir=pyscf/adc \
  76       --exclude-dir=pyscf/pbc/tdscf \
  77       -e test_bz \
  78       -e h2o_vdz \
  79       -e test_mc2step_4o4e \
  80       -e test_ks_noimport \
  81       -e test_jk_hermi0 \
  82       -e test_j_kpts \
  83       -e test_k_kpts \
  84       -e test_lda \
  85       -e high_cost \
  86       -e skip \
  87       -e call_in_background \
  88       -e libxc_cam_beta_bug \
  89       -e test_finite_diff_rks_eph \
  90       -e test_finite_diff_uks_eph \
  91       -e test_pipek \
  92       -e test_n3_cis_ewald \
  93       -I test_kuccsd_supercell_vs_kpts\.py \
  94       -I test_kccsd_ghf\.py \
  95       -I test_h_.*\.py \
  96       --exclude-test=pyscf/pbc/gw/test/test_kgw_slow_supercell.DiamondTestSupercell3 \
  97       --exclude-test=pyscf/pbc/gw/test/test_kgw_slow_supercell.DiamondKSTestSupercell3 \
  98       --exclude-test=pyscf/pbc/gw/test/test_kgw_slow.DiamondTestSupercell3 \
  99       --exclude-test=pyscf/pbc/gw/test/test_kgw_slow.DiamondKSTestSupercell3 \
 100       --exclude-test=pyscf/pbc/tdscf/test/test_krhf_slow_supercell.DiamondTestSupercell3 \
 101       --exclude-test=pyscf/pbc/tdscf/test/test_kproxy_hf.DiamondTestSupercell3 \
 102       --exclude-test=pyscf/pbc/tdscf/test/test_kproxy_ks.DiamondTestSupercell3 \
 103       --exclude-test=pyscf/pbc/tdscf/test/test_kproxy_supercell_hf.DiamondTestSupercell3 \
 104       --exclude-test=pyscf/pbc/tdscf/test/test_kproxy_supercell_ks.DiamondTestSupercell3 \
 105       -I .*_slow.*py -I .*_kproxy_.*py -I test_proxy.py tdscf/*_slow.py gw/*_slow.py
 106
 107     runHook postCheck
 108   '';
 109
 110   meta = with lib; {
 111     description = "Python-based simulations of chemistry framework";
 112     homepage = "https://github.com/pyscf/pyscf";
 113     license = licenses.asl20;
 114     platforms = [ "x86_64-linux" "x86_64-darwin" ];
 115     maintainers = [ maintainers.sheepforce ];
 116   };
 117 }