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Diffstat (limited to 'pkgs/development/python-modules/geometric/default.nix')
-rw-r--r-- | pkgs/development/python-modules/geometric/default.nix | 33 |
1 files changed, 33 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 0000000000000..89f1e73ed9af2 --- /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 ]; + }; +} + |