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fix gather/scatter type verification #57

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merged 2 commits into from
Jul 9, 2024
Merged

fix gather/scatter type verification #57

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090e70f
fix gather/scatter type verification
Joroks Jul 8, 2024
180f973
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Joroks Jul 8, 2024
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10 changes: 1 addition & 9 deletions src/LAMMPS.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -616,10 +616,6 @@ Compute entities have the prefix `c_`, fix entities use the prefix `f_`, and per

The returned Array is decoupled from the internal state of the LAMMPS instance.

!!! warning "Type Verification"
Due to how the underlying C-API works, it's not possible to verify the element data-type of fix or compute style data.
Supplying the wrong data-type will not throw an error but will result in nonsensical output

!!! warning "ids"
The optional parameter `ids` only works, if there is a map defined. For example by doing:
`command(lmp, "atom_modify map yes")`
Expand Down Expand Up @@ -659,10 +655,6 @@ The optional parameter `ids` determines to which subset of atoms the data will b

Compute entities have the prefix `c_`, fix entities use the prefix `f_`, and per-atom entites have no prefix.

!!! warning "Type Verification"
Due to how the underlying C-API works, it's not possible to verify the element data-type of fix or compute style data.
Supplying the wrong data-type will not throw an error but will result in nonsensical date being supplied to the LAMMPS instance.

!!! warning "ids"
The optional parameter `ids` only works, if there is a map defined. For example by doing:
`command(lmp, "atom_modify map yes")`
Expand Down Expand Up @@ -732,7 +724,7 @@ end

function _get_T(lmp::LMP, name::String)
if startswith(name, r"[f,c]_")
return missing # As far as I know, it's not possible to determine the datatype of computes or fixes at runtime
return Float64 # computes and fixes are allways doubles
end

type = API.lammps_extract_atom_datatype(lmp, name)
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