diff options
Diffstat (limited to 'pkgs')
-rw-r--r-- | pkgs/development/python-modules/atomman/default.nix | 40 | ||||
-rw-r--r-- | pkgs/top-level/python-packages.nix | 2 |
2 files changed, 42 insertions, 0 deletions
diff --git a/pkgs/development/python-modules/atomman/default.nix b/pkgs/development/python-modules/atomman/default.nix new file mode 100644 index 000000000000..ce4408b84412 --- /dev/null +++ b/pkgs/development/python-modules/atomman/default.nix @@ -0,0 +1,40 @@ +{ stdenv +, buildPythonPackage +, fetchPypi +, xmltodict +, datamodeldict +, numpy +, matplotlib +, scipy +, pandas +, cython +, numericalunits +, pytest +}: + +buildPythonPackage rec { + version = "1.2.3"; + pname = "atomman"; + + src = fetchPypi { + inherit pname version; + sha256 = "9eb6acc5497263cfa89be8d0f383a9a69f0726b4ac6798c1b1d96f26705ec09c"; + }; + + checkInputs = [ pytest ]; + propagatedBuildInputs = [ xmltodict datamodeldict numpy matplotlib scipy pandas cython numericalunits ]; + + # tests not included with Pypi release + doCheck = false; + + checkPhase = '' + py.test tests + ''; + + meta = with stdenv.lib; { + homepage = https://github.com/usnistgov/atomman/; + description = "Atomistic Manipulation Toolkit"; + license = licenses.mit; + maintainers = [ maintainers.costrouc ]; + }; +} diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix index dcddc42d1771..70335098c2e4 100644 --- a/pkgs/top-level/python-packages.nix +++ b/pkgs/top-level/python-packages.nix @@ -212,6 +212,8 @@ in { aws-adfs = callPackage ../development/python-modules/aws-adfs { }; + atomman = callPackage ../development/python-modules/atomman { }; + # packages defined elsewhere amazon_kclpy = callPackage ../development/python-modules/amazon_kclpy { }; |