From af13933823b667a66c37c9715594564ab6187724 Mon Sep 17 00:00:00 2001
From: Sam Reeve <6740307+streeve@users.noreply.github.com>
Date: Tue, 24 Nov 2020 08:41:12 -0800
Subject: [PATCH 1/2] Resize as needed for SF groups

---
 src/libnnpif/CabanaMD/ElementCabana_impl.h | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/src/libnnpif/CabanaMD/ElementCabana_impl.h b/src/libnnpif/CabanaMD/ElementCabana_impl.h
index ba871da36..3feae0507 100644
--- a/src/libnnpif/CabanaMD/ElementCabana_impl.h
+++ b/src/libnnpif/CabanaMD/ElementCabana_impl.h
@@ -311,7 +311,7 @@ void ElementCabana::setupSymmetryFunctionGroups( t_SF SF,
                                                  h_t_int h_numSFGperElem,
                                                  int maxSFperElem )
 {
-    int num_group = h_numSFperElem.extent( 0 ) * 2;
+    int num_group = h_numSFperElem.extent( 0 );
     h_t_int h_numGR( "RadialCounter", num_group );
     h_t_int h_numGA( "AngularCounter", num_group );
     int SFindex;
@@ -366,12 +366,16 @@ void ElementCabana::setupSymmetryFunctionGroups( t_SF SF,
             if ( SF( attype, SFindex, 1 ) == 2 )
             {
                 SFGmemberlist( attype, l, 0 ) = SFindex;
+                if ( l >= (int)h_numGR.extent( 0 ) )
+                    Kokkos::resize( h_numGR, l+1 );
                 h_numGR( l ) = 1;
                 SFGmemberlist( attype, l, maxSFperElem )++;
             }
             else if ( SF( attype, SFindex, 1 ) == 3 )
             {
                 SFGmemberlist( attype, l, 0 ) = SFindex;
+                if ( l >= (int)h_numGA.extent( 0 ) )
+                    Kokkos::resize( h_numGA, l+1 );
                 h_numGA( l ) = 1;
                 SFGmemberlist( attype, l, maxSFperElem )++;
             }

From 6398e019ef2eb46f17d7e6e525d1af37384fec29 Mon Sep 17 00:00:00 2001
From: Andreas Singraber <andreas.singraber@gmx.at>
Date: Tue, 24 Nov 2020 23:47:40 +0100
Subject: [PATCH 2/2] Bugfix leads to new patch version v2.0.2

---
 src/libnnp/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/libnnp/version.h b/src/libnnp/version.h
index 54dfa681b..cd565d5c8 100644
--- a/src/libnnp/version.h
+++ b/src/libnnp/version.h
@@ -17,7 +17,7 @@
 #ifndef VERSION_H
 #define VERSION_H
 
-#define NNP_VERSION "2.0.0"
+#define NNP_VERSION "2.0.2"
 #define NNP_GIT_REV ""
 #define NNP_GIT_REV_SHORT ""
 #define NNP_GIT_BRANCH ""