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40 changes: 40 additions & 0 deletions pkgs/development/python-modules/atomman/default.nix
Original file line number Diff line number Diff line change
@@ -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;
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You should enable tests once a new version with this PR merged is released.


checkPhase = ''
py.test tests
'';

meta = with stdenv.lib; {
homepage = https://github.com/usnistgov/atomman/;
description = "Atomistic Manipulation Toolkit";
license = licenses.mit;
maintainers = [ maintainers.costrouc ];
};
}
27 changes: 27 additions & 0 deletions pkgs/development/python-modules/datamodeldict/default.nix
Original file line number Diff line number Diff line change
@@ -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 ];
};
}
24 changes: 24 additions & 0 deletions pkgs/development/python-modules/numericalunits/default.nix
Original file line number Diff line number Diff line change
@@ -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 ];
};
}
6 changes: 6 additions & 0 deletions pkgs/top-level/python-packages.nix
Original file line number Diff line number Diff line change
Expand Up @@ -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 { };
Expand Down Expand Up @@ -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 { };
Expand Down Expand Up @@ -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 { };
Expand Down