Rework extract functions. (cesmix-mit#51)

Co-authored-by: Valentin Churavy <[email protected]>
Joroks · Jul 1, 2024 · c8beaa5 · c8beaa5
1 parent ede4407
commit c8beaa5
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Showing 4 changed files with 524 additions and 209 deletions.
diff --git a/Project.toml b/Project.toml
@@ -1,7 +1,7 @@
 name = "LAMMPS"
 uuid = "ee2e13b9-eee9-4449-aafa-cfa6a2dbe14d"
 authors = ["Valentin Churavy <[email protected]>"]
-version = "0.4.2"
+version = "0.5.0"
 
 [deps]
 CEnum = "fa961155-64e5-5f13-b03f-caf6b980ea82"

diff --git a/examples/lj_forces.jl b/examples/lj_forces.jl
@@ -43,4 +43,4 @@ command(lmp, "run 0")
 
 # extract output
 forces = gather(lmp, "f", Float64)
-energies = extract_compute(lmp, "pot_e", LAMMPS.API.LMP_STYLE_GLOBAL, LAMMPS.API.LMP_TYPE_SCALAR)
+energies = extract_compute(lmp, "pot_e", STYLE_GLOBAL, TYPE_SCALAR)