110 lines
3.2 KiB
Nix
110 lines
3.2 KiB
Nix
{ 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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, nose
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, nose-exclude
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}:
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buildPythonPackage rec {
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pname = "pyscf";
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version = "2.1.1";
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src = fetchFromGitHub {
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owner = "pyscf";
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repo = pname;
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rev = "v${version}";
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hash = "sha256-KMxwyAK00Zc0i76zWTMznfXQCVCt+4HOH8SlwuOCORk=";
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};
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# setup.py calls Cmake and passes the arguments in CMAKE_CONFIGURE_ARGS to cmake.
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nativeBuildInputs = [ cmake ];
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dontUseCmakeConfigure = true;
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preConfigure = ''
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export CMAKE_CONFIGURE_ARGS="-DBUILD_LIBCINT=0 -DBUILD_LIBXC=0 -DBUILD_XCFUN=0"
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PYSCF_INC_DIR="${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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propagatedBuildInputs = [
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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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checkInputs = [ nose nose-exclude ];
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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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# As defined for the PySCF CI at https://github.com/pyscf/pyscf/blob/master/.github/workflows/run_tests.sh
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# minus some additionally numerically instable tests, that are sensitive to BLAS, FFTW, etc.
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checkPhase = ''
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runHook preCheck
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nosetests pyscf/ -v \
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--exclude-dir=examples --exclude-dir=pyscf/pbc/grad \
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--exclude-dir=pyscf/x2c \
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--exclude-dir=pyscf/adc \
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--exclude-dir=pyscf/pbc/tdscf \
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-e test_bz \
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-e h2o_vdz \
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-e test_mc2step_4o4e \
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-e test_ks_noimport \
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-e test_jk_hermi0 \
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-e test_j_kpts \
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-e test_k_kpts \
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-e test_lda \
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-e high_cost \
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-e skip \
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-e call_in_background \
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-e libxc_cam_beta_bug \
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-e test_finite_diff_rks_eph \
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-e test_finite_diff_uks_eph \
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-e test_pipek \
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-e test_n3_cis_ewald \
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-I test_kuccsd_supercell_vs_kpts\.py \
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-I test_kccsd_ghf\.py \
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-I test_h_.*\.py \
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--exclude-test=pyscf/pbc/gw/test/test_kgw_slow_supercell.DiamondTestSupercell3 \
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--exclude-test=pyscf/pbc/gw/test/test_kgw_slow_supercell.DiamondKSTestSupercell3 \
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--exclude-test=pyscf/pbc/gw/test/test_kgw_slow.DiamondTestSupercell3 \
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--exclude-test=pyscf/pbc/gw/test/test_kgw_slow.DiamondKSTestSupercell3 \
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--exclude-test=pyscf/pbc/tdscf/test/test_krhf_slow_supercell.DiamondTestSupercell3 \
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--exclude-test=pyscf/pbc/tdscf/test/test_kproxy_hf.DiamondTestSupercell3 \
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--exclude-test=pyscf/pbc/tdscf/test/test_kproxy_ks.DiamondTestSupercell3 \
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--exclude-test=pyscf/pbc/tdscf/test/test_kproxy_supercell_hf.DiamondTestSupercell3 \
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--exclude-test=pyscf/pbc/tdscf/test/test_kproxy_supercell_ks.DiamondTestSupercell3 \
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-I .*_slow.*py -I .*_kproxy_.*py -I test_proxy.py tdscf/*_slow.py gw/*_slow.py
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runHook postCheck
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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 = [ "x86_64-linux" "x86_64-darwin" ];
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maintainers = [ maintainers.sheepforce ];
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};
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}
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