blob: 0af38e3f8beac684765b838f5a4eb397b6daecfc (
plain) (
blame)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
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 ];
};
}
|