fix-examples (#49)

cesmix-mit · Jun 25, 2024 · 41de7d1 · 41de7d1
1 parent b465b83
commit 41de7d1
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/examples/lj_forces.jl b/examples/lj_forces.jl
@@ -42,5 +42,5 @@ command(lmp, "compute pot_e all pe")
 command(lmp, "run 0")
 
 # extract output
-forces = gather(lmp, "f")
-energies = gather(lmp, "pot_e")
+forces = gather(lmp, "f", Float64)
+energies = extract_compute(lmp, "pot_e", LAMMPS.API.LMP_STYLE_GLOBAL, LAMMPS.API.LMP_TYPE_SCALAR)
diff --git a/examples/snap.jl b/examples/snap.jl
@@ -40,7 +40,7 @@ function run_snap(lmp, path, rcut, twojmax)
     """)
 
     ## Extract bispectrum
-    bs = gather(lmp, "SNA", Float64)
+    bs = gather(lmp, "c_SNA", Float64)
     return bs
 end