diff --git a/pkgs/development/python-modules/polarizationsolver/default.nix b/pkgs/development/python-modules/polarizationsolver/default.nix new file mode 100644 index 000000000000..c4710f6901ed --- /dev/null +++ b/pkgs/development/python-modules/polarizationsolver/default.nix @@ -0,0 +1,38 @@ +{ buildPythonPackage +, lib +, fetchFromGitLab +, python +, numpy +, scipy +, periodictable +, fields +}: + +buildPythonPackage rec { + pname = "polarizationsolver"; + version = "unstable-2021-11-02"; + + src = fetchFromGitLab { + owner = "reinholdt"; + repo = pname; + rev = "00424ac4d1862257a55e4b16543f63ace3fe8c22"; + sha256 = "sha256-LACf8Xw+o/uJ3+PD/DE/o7nwKY7fv3NyYbpjCrTTnBU="; + }; + + propagatedBuildInputs = [ + numpy + periodictable + scipy + ]; + + checkInputs = [ fields ]; + + pythonImportsCheck = [ "polarizationsolver" ]; + + meta = with lib; { + description = "Multipole moment solver for quantum chemistry and polarisable embedding"; + homepage = "https://gitlab.com/reinholdt/polarizationsolver"; + license = licenses.gpl3Plus; + maintainers = [ maintainers.sheepforce ]; + }; +} diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix index 0403baa2c9d6..b68fe9cec78d 100644 --- a/pkgs/top-level/python-packages.nix +++ b/pkgs/top-level/python-packages.nix @@ -5931,6 +5931,8 @@ in { poezio = callPackage ../applications/networking/instant-messengers/poezio { }; + polarizationsolver = callPackage ../development/python-modules/polarizationsolver { }; + polib = callPackage ../development/python-modules/polib { }; policy-sentry = callPackage ../development/python-modules/policy-sentry { };