Merge pull request #146 from mala-project/fix_snap_history

Sandia-MALA merge 2/6: SNAP descriptors
mala-project · Jun 11, 2021 · b70a74f · b70a74f
2 parents 976434b + 4946d91
commit b70a74f
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Showing 36 changed files with 2 additions and 3,399 deletions.
diff --git a/mala/descriptors/in.bgrid.python b/mala/descriptors/in.bgrid.python
@@ -1,6 +1,6 @@
 # Calculate SNAP descriptors on a 3D grid
 
-# pass in values ngridx, ngridy, ngridz, twojmax, rcutfac, atom_config_fname
+# pass in values ngridx, ngridy, ngridz, twojmax, rcutfac, atom_config_fname 
 # using command-line -var option
 
 # Initialize simulation
@@ -13,7 +13,6 @@ mass * 1.0
 # define grid compute and atom compute
 
 group 		snapgroup type 1
-#variable 	rcutfac equal 4.67637
 variable 	rfac0 equal 0.99363
 variable 	rmin0 equal 0
 variable 	wj equal 1

diff --git a/...ta/scripts/fp/in.bgrid.twoelements.python → mala/descriptors/in.bgrid.twoelements.python b/...ta/scripts/fp/in.bgrid.twoelements.python → mala/descriptors/in.bgrid.twoelements.python
diff --git a/mala/descriptors/lammps_utils.py b/mala/descriptors/lammps_utils.py
@@ -1,8 +1,4 @@
-"""
-Collection of useful functions for working with LAMMPS.
-
-Courtesy of the Sandia code. We have to talk about licensing.
-"""
+"""Collection of useful functions for working with LAMMPS."""
 
 import numpy as np
 import ctypes

diff --git a/mala/descriptors/snap.py b/mala/descriptors/snap.py
diff --git a/ml-dft-sandia/descriptors/bispectrum.grid/README b/ml-dft-sandia/descriptors/bispectrum.grid/README
diff --git a/ml-dft-sandia/descriptors/bispectrum.grid/b.16Mar2020.dump b/ml-dft-sandia/descriptors/bispectrum.grid/b.16Mar2020.dump
diff --git a/ml-dft-sandia/descriptors/bispectrum.grid/b.25Oct2019.dump b/ml-dft-sandia/descriptors/bispectrum.grid/b.25Oct2019.dump
diff --git a/ml-dft-sandia/descriptors/bispectrum.grid/bgrid.16Mar2020.dat b/ml-dft-sandia/descriptors/bispectrum.grid/bgrid.16Mar2020.dat