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pyscf: init at 1.7.6 (#127880)

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Co-authored-by: Sandro <sandro.jaeckel@gmail.com>
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Phillip 2021-06-25 18:53:00 +02:00 committed by GitHub
parent 9470f462d5
commit 82e726bcca
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2 changed files with 43 additions and 0 deletions
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41
pkgs/development/python-modules/pyscf/default.nix Normal file
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@ -0,0 +1,41 @@
{ buildPythonPackage, lib, fetchFromGitHub, libcint, libxc, xcfun, blas
, numpy, scipy, h5py
}:
buildPythonPackage rec {
pname = "pyscf";
version = "1.7.6.post1";
src = fetchFromGitHub {
owner = "pyscf";
repo = pname;
rev = "f6c9c6654dd9609c5e467a1edd5c2c076f793acc";
sha256 = "0xbwkjxxysfpqz72qn6n4a0zr2h6sprbcal8j7kzymh7swjy117w";
};
buildInputs = [
libcint
libxc
xcfun
blas
];
propagatedBuildInputs = [
numpy
scipy
h5py
];
PYSCF_INC_DIR="${libcint}:${libxc}:${xcfun}";
doCheck = false;
pythonImportsCheck = [ "pyscf" ];
meta = with lib; {
description = "Python-based simulations of chemistry framework";
homepage = "https://github.com/pyscf/pyscf";
license = licenses.asl20;
platforms = platforms.linux;
maintainers = [ maintainers.sheepforce ];
};
}

2
pkgs/top-level/python-packages.nix
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@ -6461,6 +6461,8 @@ in {
inherit (pkgs.darwin.apple_sdk.frameworks) PCSC; inherit (pkgs.darwin.apple_sdk.frameworks) PCSC;
}; };
pyscf = callPackage ../development/python-modules/pyscf { };
pyschedule = callPackage ../development/python-modules/pyschedule { }; pyschedule = callPackage ../development/python-modules/pyschedule { };
pyscreenshot = callPackage ../development/python-modules/pyscreenshot { }; pyscreenshot = callPackage ../development/python-modules/pyscreenshot { };