Updated License, README, Makefile

andersx · andersx · commit 3dba920f8d9a · 2017-05-16T08:48:07.000+02:00
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
@@ -5,10 +5,10 @@ OBJECTS = \
 	qml/kernels/farad_kernels.so \
 	qml/kernels/fkernels.so
 
-# Flags for GCC compilers and MKL
-COMPILER_FLAGS = --opt='-O3 -fopenmp -m64 -march=native' --f90flags='-I${MKLROOT}/include'
+# Flags for GCC compilers and system BLAS/LAPACK
+COMPILER_FLAGS = --opt='-O3 -fopenmp -m64 -march=native' --f90flags=''
 LINKER_FLAGS = -lgomp -lpthread -lm -ldl
-MATH_LINKER_FLAGS = -L${MKLROOT}/lib/intel64 -lmkl_rt
+MATH_LINKER_FLAGS = -lblas -llapack
 
 # F2PY executable
 F2PY_EXEC = f2py
diff --git a/README.md b/README.md
@@ -94,42 +94,6 @@ Generate ~100K atomic coulomb matrices = 0.22s
  
 ## 3.1) Calculate kernels using the `Compound` class:
 
-Example 1: Using a coulomb matrix
-
-```python
-from qml.kernels import laplacian_kernel
-
-comps = ... # load a Python list of Compunds
-
-for comp in comps:
-    comp.generate_coulomb_matrix()
-
-training = comps[:1000]
-
-K = laplacian_kernel(training, training, sigma=100.0) 
-```
-
-Example 1: Using ARAD representation 
-
-```python
-from qml.kernels import arad_kernel
-
-comps = ... # load a Python list of Compunds
-
-for comp in comps:
-    comp.generate_coulomb_matrix()
-
-training = comps[:1000]
-
-K = arad_kernel(training, training, sigma=100.0)
-```
-
-Additionally for ARAD, when the two sets of `Compound` are identical, it is possible to calculate only the upper triangle, which reduces the computational load by a factor of two.
-
-```python
-from qml.kernels import arad_training_kernel
-K = arad_training_kernel(training, sigma=100.0) 
-```
 
 ## 3.2) Calculate kernels using the `qml.kernels` module directly
 
