diff options
Diffstat (limited to 'nixpkgs/pkgs/development/python-modules/qcengine/default.nix')
-rw-r--r-- | nixpkgs/pkgs/development/python-modules/qcengine/default.nix | 37 |
1 files changed, 37 insertions, 0 deletions
diff --git a/nixpkgs/pkgs/development/python-modules/qcengine/default.nix b/nixpkgs/pkgs/development/python-modules/qcengine/default.nix new file mode 100644 index 000000000000..847eeb23c9a1 --- /dev/null +++ b/nixpkgs/pkgs/development/python-modules/qcengine/default.nix @@ -0,0 +1,37 @@ +{ buildPythonPackage, lib, fetchPypi, pyyaml, qcelemental, pydantic +, py-cpuinfo, psutil, pytestrunner, pytest, pytestcov +} : + +buildPythonPackage rec { + pname = "qcengine"; + version = "0.19.0"; + + checkInputs = [ + pytestrunner + pytestcov + pytest + ]; + + propagatedBuildInputs = [ + pyyaml + qcelemental + pydantic + py-cpuinfo + psutil + ]; + + src = fetchPypi { + inherit pname version; + sha256 = "0lz9r0fh31mcixdhayiwfc69cp8if9b3nkrk7gxdrb6vhbfrxhij"; + }; + + doCheck = true; + + meta = with lib; { + description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry"; + homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/"; + license = licenses.bsd3; + platforms = [ "x86_64-linux" ]; + maintainers = [ maintainers.sheepforce ]; + }; +} |