Merge pull request #2 from andersx/master

Merge setup py and tests
qmlcode · May 30, 2017 · a9b17e1 · a9b17e1
2 parents 4fe6e50 + f16ef05
commit a9b17e1
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diff --git a/LICENSE b/LICENSE
@@ -1,6 +1,6 @@
 MIT License
 
-Copyright (c) 2017 Anders Christensen
+Copyright (c) 2017 Anders Steen Christensen, Felix Faber, O.Anatole von Lilienfeld
 
 Permission is hereby granted, free of charge, to any person obtaining a copy
 of this software and associated documentation files (the "Software"), to deal

diff --git a/Makefile b/Makefile
diff --git a/README.md b/README.md
@@ -13,23 +13,33 @@ By default FML compiles with GCC's gfortran and your system's standard BLAS+LAPA
 
     sudo apt-get install libblas-dev liblapack-dev
 
+### 1.1) Installing via the `Makefile` (will be removed):
 Ok, on to the installation instructions:
 
-1.1) First you clone this repository: 
+First you clone this repository: 
 
     git clone https://github.com/qmlcode/qml.git
 
-1.2) Then you simply compile by typing make in the fml folder:
+Then you simply compile by typing make in the fml folder:
 
     make
 
 Note: If you access to the Intel compilers, you can replace the default `Makefile` with a different `Makefile.*` from the `makefiles/` folder. E.g. `Makefile.intel` will compile the F2PY interface with `ifort` and link to MKL. The default `Makefile` is identical to `Makefile.gnu`.
 
-1.3) To make everything accessible to your Python export the fml root-folder to your PYTHONPATH.
+To make everything accessible to your Python export the fml root-folder to your PYTHONPATH.
 
     export PYTHONPATH=/path/to/installation/qml:$PYTHONPATH
 
-1.4) TODO: create `setup.py` install script
+
+### 1.2) Installing via `pip`:
+
+    pip2 install git+https://github.com/andersx/qml@pip --user
+
+### 1.3) Installing via `setup.py` with Intel compiler:
+
+    python2 setup.py build --compiler=intelem --fcompiler=intelem
+    python2 setup.py install --prefix=/home/$USER/lib/qml
+
 
 ## 2) Representations of compounds:
 
@@ -93,8 +103,10 @@ Generate ~100K atomic coulomb matrices = 0.22s
 
 
 ## 3.1) Calculate kernels using the `Compound` class:
+
 ... to be updated
 
+
 ## 3.2) Calculate kernels using the `qml.kernels` module directly
 
 

diff --git a/makefiles/Makefile.gnu b/makefiles/Makefile.gnu
diff --git a/makefiles/Makefile.gnu_mkl b/makefiles/Makefile.gnu_mkl
diff --git a/makefiles/Makefile.intel b/makefiles/Makefile.intel
diff --git a/qml/distance/__init__.py b/qml/distance/__init__.py
diff --git a/qml/math/__init__.py b/qml/math/__init__.py
diff --git a/qml/representations/__init__.py b/qml/representations/__init__.py