high level interface merge

Author: larsbratholm

.gitignore

@@ -3,6 +3,9 @@ __pycache__/
 *.py[cod]
 *$py.class
 
+# pytest
+.pytest_cache/
+
 # C extensions
 *.so
 

README.md

@@ -5,18 +5,17 @@ QML is a Python2/3-compatible toolkit for representation learning of properties
 
 #### Current list of contributors:
 * Anders S. Christensen (University of Basel)
+* Lars A. Bratholm (University of Bristol)
+* Silvia Amabilino (University of Bristol)
 * Felix A. Faber (University of Basel)
 * Bing Huang (University of Basel)
-* Lars A. Bratholm (University of Copenhagen)
-* Alexandre Tkatchenko (University of Luxembourg)
-* Klaus-Robert Müller (Technische Universität Berlin/Korea University)
 * O. Anatole von Lilienfeld (University of Basel)
 
 ## 1) Citing QML:
 
 Until the preprint is available from arXiv, please cite this GitHub repository as:
 
-    AS Christensen, LA Bratholm, FA Faber, B Huang, A Tkatchenko, KR Müller, OA von Lilienfeld (2017) "QML: A Python Toolkit for Quantum Machine Learning" https://github.com/qmlcode/qml
+    AS Christensen, LA Bratholm, S Amabilino, FA Faber, B Huang, OA von Lilienfeld (2018) "QML: A Python Toolkit for Quantum Machine Learning" https://github.com/qmlcode/qml
 
 
 ## 2) Get help:

README.rst

@@ -10,11 +10,10 @@ Current list of contributors:
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
 -  Anders S. Christensen (University of Basel)
+-  Lars A. Bratholm (University of Bristol)
+-  Silvia Amabilino (University of Bristol)
 -  Felix A. Faber (University of Basel)
 -  Bing Huang (University of Basel)
--  Lars A. Bratholm (University of Copenhagen)
--  Alexandre Tkatchenko (University of Luxembourg)
--  Klaus-Robert Müller (Technische Universität Berlin/Korea University)
 -  O. Anatole von Lilienfeld (University of Basel)
 
 1) Citing QML:
@@ -25,7 +24,7 @@ repository as:
 
 ::
 
-    AS Christensen, LA Bratholm, FA Faber, B Huang, A Tkatchenko, KR Müller, OA von Lilienfeld (2017) "QML: A Python Toolkit for Quantum Machine Learning" https://github.com/qmlcode/qml
+    AS Christensen, LA Bratholm, S Amabilino, FA Faber, B Huang, OA von Lilienfeld (2018) "QML: A Python Toolkit for Quantum Machine Learning" https://github.com/qmlcode/qml
 
 2) Get help:
 ------------

qml/__init__.py

@@ -26,15 +26,16 @@
 ===============
 
 Provides
-  1. Compound-class
-  2. representations
-  3. kernels
-  4. math
-  5. distance
+  1. representations
+  2. kernels
+  3. math
 """
 from __future__ import absolute_import
 
-from .compound import Compound
+from . import data
+from . import ml
+from . import models
+from . import aglaia
 
 __author__ = "Anders S. Christensen"
 __copyright__ = "Copyright 2016"

qml/aglaia/__init__.py

@@ -0,0 +1,31 @@
+# MIT License
+#
+# Copyright (c) 2017 Silvia Amabilino, Lars Andersen Bratholm
+#
+# Permission is hereby granted, free of charge, to any person obtaining a copy
+# of this software and associated documentation files (the "Software"), to deal
+# in the Software without restriction, including without limitation the rights
+# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+# copies of the Software, and to permit persons to whom the Software is
+# furnished to do so, subject to the following conditions:
+#
+# The above copyright notice and this permission notice shall be included in all
+# copies or substantial portions of the Software.
+#
+# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+# SOFTWARE.
+
+
+"""
+Aglaia main module
+===============
+
+Provides
+    1. NN class
+    2. wrappers
+"""