Merge pull request #3 from maurergroup/data-save

Fix typo and add docstring for data saving function

Author: MatthiasSachs

src/datautils.jl

@@ -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
@@ -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} 
@@ -124,4 +147,4 @@ end
 # end
 
 
-end
+end