From a599b99e01eca589a8f7c1774e5ae9056bc289c9 Mon Sep 17 00:00:00 2001 From: Joroks Date: Sun, 1 Sep 2024 20:54:49 +0200 Subject: [PATCH] fix examples --- examples/lj_forces.jl | 6 +++--- examples/snap.jl | 2 +- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/examples/lj_forces.jl b/examples/lj_forces.jl index 1374552..20a51a9 100644 --- a/examples/lj_forces.jl +++ b/examples/lj_forces.jl @@ -34,7 +34,7 @@ command(lmp, """ # (x,y,z), natoms positions = rand(3, 10) .* 5 -scatter!(lmp, "x", positions) +scatter!(lmp, :x, positions) # Compute pot_e command(lmp, "compute pot_e all pe") @@ -42,5 +42,5 @@ command(lmp, "compute pot_e all pe") command(lmp, "run 0") # extract output -forces = gather(lmp, "f", Float64) -energies = extract_compute(lmp, "pot_e", STYLE_GLOBAL, TYPE_SCALAR) \ No newline at end of file +forces = gather(lmp, :f) +energies = extract_compute(lmp, :pot_e, STYLE_GLOBAL, TYPE_SCALAR) \ No newline at end of file diff --git a/examples/snap.jl b/examples/snap.jl index 46c086a..b1322f1 100644 --- a/examples/snap.jl +++ b/examples/snap.jl @@ -40,7 +40,7 @@ function run_snap(lmp, path, rcut, twojmax) """) ## Extract bispectrum - bs = gather(lmp, "c_SNA", Float64) + bs = gather(lmp, :c_SNA) return bs end