reorganise test data

.vscode/settings.json

@@ -0,0 +1,3 @@
+{
+    "python.linting.pylintEnabled": false
+}

Pipfile

@@ -5,4 +5,12 @@ name = "pypi"
 
 [packages]
 mdstudio = {path = "../../mdstudio/", editable = true}
-local = {path = "./", editable = true}
+local = {path = "./", editable = true}
+
+mdstudio = {path = "../../mdstudio/", editable = true}
+local = {path = "./", editable = true}
+cerise_client = ">=0.2.4"
+numpy = "*"
+pyparsing = "*"
+panedr = ">=0.2"
+retrying = ">=1.3.3"

settings.yml

@@ -1,3 +1,3 @@
 static:
   vendor: mdgroup
-  component: topology
+  component: lie_topology

setup.py

@@ -1,12 +1,13 @@
 #! /usr/bin/env python
 # -*- coding: utf-8 -*-
-#
-# package: lie_topology
+
+# package: lie_docking
 # file: setup.py
 #
-# Part of ‘lie_topology’, providing tools for parsing and generating topology files 
+# Part of ‘lie_docking’, a package providing molecular docking functionality
+# for the LIEStudio package.
 #
-# Copyright © 2016 Koen M. Visscher, Marc van Dijk, VU University Amsterdam, the Netherlands
+# Copyright © 2018 K.M.Visscher, VU University Amsterdam, the Netherlands
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.
@@ -20,30 +21,37 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
+
 from setuptools import setup, find_packages
 
 distribution_name = 'lie_topology'
 
 setup(
     name=distribution_name,
-    version='1.0.0',
-    license='Apache Software License 2.0',
-    description='LIEStudio component wrapping topology parsers and writers',
+    version=0.1,
+    description='MDStudio component wrapping topology parsers and writers',
     author='Koen M. Visscher, VU University, Amsterdam, The Netherlands',
-    author_email='[email protected]',
-    url='https://github.com/MD-Studio/MDStudio',
-    keywords='LIEStudio topology molecular force fields',
+    author_email=['[email protected]'],
+    url='https://github.com/MD-Studio/lie_topology.git',
+    license='Apache Software License 2.0',
+    keywords='MDStudio molecular simulation',
     platforms=['Any'],
     packages=find_packages(),
+    package_data={'lie_topology': ['data/*']},
     py_modules=[distribution_name],
-    include_package_data=True,
+    install_requires=['mdstudio', 'numpy'],
+    include_package_data=False,
     zip_safe=True,
     classifiers=[
         'Development Status :: 3 - Alpha',
         'License :: OSI Approved :: Apache Software License',
         'Programming Language :: Python',
-        'Topic :: Utilities',
+        'Topic :: Scientific/Engineering :: Chemistry',
         'Operating System :: OS Independent',
         'Intended Audience :: Science/Research',
-        ],
+    ],
+    scripts=[],
+    extras_require={
+        'test': ['coverage']
+    }
 )