clean docs (#54)

ACEsuit · Oct 29, 2023 · 7ac3dad · 7ac3dad
1 parent c466e6f
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diff --git a/docs/src/fitting.md b/docs/src/fitting.md
@@ -12,7 +12,7 @@ using ExtXYZ
 
 # Load training data
 fname_train = joinpath(pkgdir(ACEmd), "data", "TiAl-train.xyz")
-data = ExtXYZ.Atoms.( ExtXYZ.read_frames(fname_train) )
+data = ExtXYZ.load(fname_train)
 
 # Generate ACE basis to be trained
 basis = ACE1x.ace_basis(

diff --git a/docs/src/index.md b/docs/src/index.md
@@ -18,7 +18,7 @@ using ExtXYZ
 fname_ace = joinpath(pkgdir(ACEmd), "data", "TiAl.json")
 fname_xyz = joinpath(pkgdir(ACEmd), "data", "TiAl-big.xyz")
 
-data = FastSystem(ExtXYZ.Atoms(read_frame(fname_xyz)))
+data = ExtXYZ.load(fname_xyz)
 pot = load_ace_model(fname_ace)
 
 # use ACE to calculate...