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Fix typo and add docstring for data saving function #3

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Merged
MatthiasSachs merged 2 commits into from
Feb 24, 2025
Merged

Fix typo and add docstring for data saving function #3

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b078534
Fix typo in save_h5fdata
Alexsp32 Feb 24, 2025
bd1d735
Add docstring to explain saving function
Alexsp32 Feb 24, 2025
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27 changes: 25 additions & 2 deletions src/datautils.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -26,6 +26,29 @@ function _svector2array(c_vec::Vector{SVector{N_rep, T}}) where {N_rep,T<:Number
return c_matrix
end

"""
save_h5fdata(rdata, filename )

Saves a friction tensor dataset with the HDF5 file structure expected by `load_h5fdata`, for use in training scripts.

# Arguments

## `rdata`:
A `Vector{NamedTuple}` containing the training data in the following format.

```
(
at = ::JuLIP.Atoms,
friction_tensor = sparse(::Matrix),
friction_indices = ::Vector{Int}
)
```

## `filename`

Name of the file to save to (including h5 extension).

"""
function save_h5fdata(rdata, filename )
fid = h5open(filename, "w")
try
Expand Down Expand Up @@ -102,7 +125,7 @@ end

function BlockDenseArray(full_tensor::Matrix; indices=1:size(full_tensor,1))
@assert size(full_tensor,1) == size(full_tensor,2)
return BlockDenseMatrix(full_tensor[indice,indices], indices)
return BlockDenseMatrix(full_tensor[indices,indices], indices)
end

struct FrictionData{A}
Expand All @@ -124,4 +147,4 @@ end
# end


end
end
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