Merge branch 'master' of https://github.com/capoe/soapxx

Merged in field-tensor descriptors.

README.md

 # soapxx
+
+### Installation
+```bash
+git clone https://github.com/capoe/soapxx.git
+cd soapxx
+./build.sh
+source soap/SOAPRC
+```
+
+### Dependencies
+- boost (python mpi filesystem serialization)
+- openmpi
+- GSL or MKL (MKL + intel compilers are recommended)

src/soap/spectrum.cpp

@@ -143,7 +143,7 @@ AtomicSpectrum *Spectrum::computeAtomic(Particle *center, Structure::particle_ar
             weight0 *= _basis->getCutoff()->getCenterWeight();
         }
 
-        GLOG() << (*pit)->getType() << " " << dr.getX() << " " << dr.getY() << " " << dr.getZ() << " " << (*pit)->getWeight() << std::endl;
+        GLOG() << (*pit)->getType() << " X " << dr.getX() << " Y " << dr.getY() << " Z " << dr.getZ() << " W " << (*pit)->getWeight() << " S " << (*pit)->getSigma() << std::endl;
 
         // COMPUTE EXPANSION & ADD TO SPECTRUM
         bool gradients = (is_image) ? false : _options->get<bool>("spectrum.gradients");