Merge pull request #48183 from costrouc/costrouc/python-atomman

pythonPackages.atomman: init at 1.2.3

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 ];
+  };
+}

pkgs/development/python-modules/datamodeldict/default.nix

@@ -0,0 +1,27 @@
+{ stdenv
+, buildPythonPackage
+, fetchPypi
+, xmltodict
+}:
+
+buildPythonPackage rec {
+  version = "0.9.4";
+  pname = "DataModelDict";
+
+  src = fetchPypi {
+    inherit pname version;
+    sha256 = "97d8e999e000cf69c48e57b1a72eb45a27d83576a38c6cd8550c230b018be7af";
+  };
+
+  propagatedBuildInputs = [ xmltodict ];
+
+  # no tests
+  doCheck = false;
+
+  meta = with stdenv.lib; {
+    homepage = https://github.com/usnistgov/DataModelDict/;
+    description = "Class allowing for data models equivalently represented as Python dictionaries, JSON, and XML";
+    license = licenses.mit;
+    maintainers = [ maintainers.costrouc ];
+  };
+}

pkgs/development/python-modules/numericalunits/default.nix

@@ -0,0 +1,24 @@
+{ stdenv
+, buildPythonPackage
+, fetchPypi
+}:
+
+buildPythonPackage rec {
+  version = "1.16";
+  pname = "numericalunits";
+
+  src = fetchPypi {
+    inherit pname version;
+    sha256 = "71ae8e236c7a223bccefffb670dca68be476dd63b7b9009641fc64099455da25";
+  };
+
+  # no tests
+  doCheck = false;
+
+  meta = with stdenv.lib; {
+    homepage = http://pypi.python.org/pypi/numericalunits;
+    description = "A package that lets you define quantities with unit";
+    license = licenses.mit;
+    maintainers = [ maintainers.costrouc ];
+  };
+}

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 { };
@@ -284,6 +286,8 @@ in {
 
   btchip = callPackage ../development/python-modules/btchip { };
 
+  datamodeldict = callPackage ../development/python-modules/datamodeldict { };
+
   dbf = callPackage ../development/python-modules/dbf { };
 
   dbfread = callPackage ../development/python-modules/dbfread { };
@@ -428,6 +432,8 @@ in {
 
   nvchecker = callPackage ../development/python-modules/nvchecker { };
 
+  numericalunits = callPackage ../development/python-modules/numericalunits { };
+
   oauthenticator = callPackage ../development/python-modules/oauthenticator { };
 
   ordered-set = callPackage ../development/python-modules/ordered-set { };