Commit 61d6e95e authored by Carl Poelking's avatar Carl Poelking
Browse files

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

Merged in field-tensor descriptors.
parents af028a7e 8dc98121
# 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)
......@@ -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");
......
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