Skip to content

Commit

Permalink
fix examples
Browse files Browse the repository at this point in the history
  • Loading branch information
Joroks committed Sep 1, 2024
1 parent 1e40461 commit a599b99
Show file tree
Hide file tree
Showing 2 changed files with 4 additions and 4 deletions.
6 changes: 3 additions & 3 deletions examples/lj_forces.jl
Original file line number Diff line number Diff line change
Expand Up @@ -34,13 +34,13 @@ 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")

command(lmp, "run 0")

# extract output
forces = gather(lmp, "f", Float64)
energies = extract_compute(lmp, "pot_e", STYLE_GLOBAL, TYPE_SCALAR)
forces = gather(lmp, :f)
energies = extract_compute(lmp, :pot_e, STYLE_GLOBAL, TYPE_SCALAR)
2 changes: 1 addition & 1 deletion examples/snap.jl
Original file line number Diff line number Diff line change
Expand Up @@ -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

Expand Down

0 comments on commit a599b99

Please sign in to comment.