41 lines
852 B
Nix
41 lines
852 B
Nix
{ 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 ];
|
|
};
|
|
}
|