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nomad-lab
soap-plus-plus
Commits
61d6e95e
Commit
61d6e95e
authored
Mar 27, 2017
by
Carl Poelking
Browse files
Merge branch 'master' of
https://github.com/capoe/soapxx
Merged in field-tensor descriptors.
parents
af028a7e
8dc98121
Changes
2
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README.md
View file @
61d6e95e
# 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
View file @
61d6e95e
...
...
@@ -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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