pyrox.dev
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
18buildPythonPackage 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}