change neighflag requests, LAMMPS now requires 'newton on neigh half'…

…. Still using full neigh list
mir-group · Oct 18, 2024 · d5cb250 · d5cb250
1 parent 10fc99b
commit d5cb250
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/pair_allegro_kokkos.cpp b/pair_allegro_kokkos.cpp
@@ -404,8 +404,8 @@ void PairAllegroKokkos<nequip_mode>::init_style()
   request->set_kokkos_device(std::is_same<DeviceType,LMPDeviceType>::value);
 
   neighflag = this->lmp->kokkos->neighflag;
-  if (neighflag != FULL) {
-    this->error->all(FLERR,"Needs full neighbor list style with pair_allegro/kk");
+  if (neighflag == FULL) {
+    this->error->all(FLERR,"pair style allegro/kk requires the 'neigh half' flag due to 'newton on'");
   }
 }
 

diff --git a/tests/test_python_repro.py b/tests/test_python_repro.py
@@ -134,7 +134,7 @@ def test_repro(deployed_model, kokkos: bool, openmp: bool):
                                 else OMP_NUM_THREADS
                             ),
                             "-pk",
-                            "kokkos newton on neigh full",
+                            "kokkos newton on neigh half",
                         ]
                         if kokkos
                         else []