diff options
Diffstat (limited to 'pkgs')
| -rw-r--r-- | pkgs/development/python-modules/geometric/default.nix | 33 | ||||
| -rw-r--r-- | pkgs/top-level/python-packages.nix | 2 |
2 files changed, 35 insertions, 0 deletions
diff --git a/pkgs/development/python-modules/geometric/default.nix b/pkgs/development/python-modules/geometric/default.nix new file mode 100644 index 00000000000..89f1e73ed9a --- /dev/null +++ b/pkgs/development/python-modules/geometric/default.nix @@ -0,0 +1,33 @@ +{ buildPythonPackage, lib, fetchFromGitHub +, networkx, numpy, scipy, six +, pytestCheckHook +}: + +buildPythonPackage rec { + pname = "geometric"; + version = "0.9.7.2"; + + src = fetchFromGitHub { + owner = "leeping"; + repo = "geomeTRIC"; + rev = version; + hash = "sha256-QFpfY6tWqcda6AJT17YBEuwu/4DYPbIMJU1c9/gHjaA="; + }; + + propagatedBuildInputs = [ + networkx + numpy + scipy + six + ]; + + checkInputs = [ pytestCheckHook ]; + + meta = with lib; { + description = "Geometry optimization code for molecular structures"; + homepage = "https://github.com/leeping/geomeTRIC"; + license = [ licenses.bsd3 ]; + maintainers = [ maintainers.markuskowa ]; + }; +} + diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix index 0cac06dcbc6..a50d5ba71e4 100644 --- a/pkgs/top-level/python-packages.nix +++ b/pkgs/top-level/python-packages.nix @@ -3191,6 +3191,8 @@ in { geomet = callPackage ../development/python-modules/geomet { }; + geometric = callPackage ../development/python-modules/geometric { }; + geopandas = callPackage ../development/python-modules/geopandas { }; geopy = callPackage ../development/python-modules/geopy { }; |