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make extract_atom, extract_global, and gather typestable #65

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make extract_atom, extract_global, and gather typestable #65

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70e1a3b
make extract_atom, extract_global, and gather typestable
Joroks Sep 1, 2024
1e40461
fixup! gather_impropers
Joroks Sep 1, 2024
a599b99
fix examples
Joroks Sep 1, 2024
8f1fb78
fix documentation
Joroks Sep 1, 2024
eba8013
don't have handle as global variable
Joroks Sep 3, 2024
c0c89ea
fix docstrings
Joroks Sep 3, 2024
8596024
improve tests
Joroks Sep 3, 2024
cc0067c
typo
Joroks Sep 3, 2024
76bbcea
fixup! docstring
Joroks Sep 3, 2024
c3b1ff1
fixup! docstring
Joroks Sep 3, 2024
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1 change: 1 addition & 0 deletions .gitignore
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Original file line number Diff line number Diff line change
Expand Up @@ -3,6 +3,7 @@
*.jl.mem

Manifest.toml
LocalPreferences.toml

# generated docs
docs/build/
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6 changes: 3 additions & 3 deletions examples/lj_forces.jl
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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
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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

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