45 lines
995 B
Nix
45 lines
995 B
Nix
{ buildPythonPackage, lib, fetchFromGitHub, libcint, libxc, xcfun, blas
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, numpy, scipy, h5py
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}:
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buildPythonPackage rec {
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pname = "pyscf";
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version = "1.7.6.post1";
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src = fetchFromGitHub {
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owner = "pyscf";
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repo = pname;
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rev = "f6c9c6654dd9609c5e467a1edd5c2c076f793acc";
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sha256 = "0xbwkjxxysfpqz72qn6n4a0zr2h6sprbcal8j7kzymh7swjy117w";
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};
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# Backport from the 2.0.0 alpha releases of PySCF.
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# H5Py > 3.3 deprecates the file modes, that PySCF sets.
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patches = [ ./h5py.patch ];
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buildInputs = [
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libcint
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libxc
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xcfun
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blas
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];
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propagatedBuildInputs = [
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numpy
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scipy
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h5py
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];
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PYSCF_INC_DIR="${libcint}:${libxc}:${xcfun}";
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doCheck = false;
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pythonImportsCheck = [ "pyscf" ];
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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 = platforms.linux;
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maintainers = [ maintainers.sheepforce ];
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};
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}
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