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Add create_atoms function to LAMMPS.jl #60

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merged 14 commits into from
Aug 14, 2024
Merged

Add create_atoms function to LAMMPS.jl #60

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e1c0766
add create_atoms
jmeziere Aug 4, 2024
ed88d79
Add to create_atoms docstring & remove autotype fixing
jmeziere Aug 5, 2024
ff59663
Fix type checking to be static
jmeziere Aug 5, 2024
5d704de
Update exports to include type conversion params
jmeziere Aug 5, 2024
4c1448e
Update test/runtests.jl
jmeziere Aug 7, 2024
378b003
update checking on v and image
jmeziere Aug 7, 2024
28efc98
Automatic type conversion
jmeziere Aug 9, 2024
acb3472
Automatic type conversion
jmeziere Aug 9, 2024
195a8b5
Update old docstring
jmeziere Aug 9, 2024
75be3f4
Misplaced ; in test/runtests.jl
jmeziere Aug 9, 2024
a5607f0
Add init and check types
jmeziere Aug 13, 2024
319ccb1
Update docstring
jmeziere Aug 13, 2024
2e9ea49
Remove extra space
jmeziere Aug 13, 2024
715a4c7
Merge branch 'main' into main
jmeziere Aug 14, 2024
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2 changes: 1 addition & 1 deletion test/runtests.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -330,7 +330,7 @@ end
lmp, "v", LAMMPS_DOUBLE_2D
))

@test_throws ArgumentError create_atoms(lmp, x[1:2,:], id, types, v=v, image=image, bexpand=true)
@test_throws ArgumentError create_atoms(lmp, x[1:2,:], id, types; v, image, bexpand=true)
@test_throws ArgumentError create_atoms(lmp, x, id[1:99], types, v=v, image=image, bexpand=true)
@test_throws ArgumentError create_atoms(lmp, x, id, types[1:99], v=v, image=image, bexpand=true)
@test_throws ArgumentError create_atoms(lmp, x, id, types, v=v[1:2,:], image=image, bexpand=true)
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