diff options
Diffstat (limited to 'pkgs/development/python-modules/pyscf/default.nix')
-rw-r--r-- | pkgs/development/python-modules/pyscf/default.nix | 41 |
1 files changed, 41 insertions, 0 deletions
diff --git a/pkgs/development/python-modules/pyscf/default.nix b/pkgs/development/python-modules/pyscf/default.nix new file mode 100644 index 00000000000..0af38e3f8be --- /dev/null +++ b/pkgs/development/python-modules/pyscf/default.nix @@ -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 ]; + }; +} |