Rework-API

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", LAMMPS_DOUBLE_2D)
+energies = extract_compute(lmp, "pot_e", STYLE_GLOBAL, TYPE_SCALAR)

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", LAMMPS_DOUBLE_2D)
     return bs
 end