Check parsebasis

HartreeFoca · Sep 20, 2023 · 4f04775 · 4f04775
1 parent 78743db
commit 4f04775
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Showing 2 changed files with 5 additions and 3 deletions.
diff --git a/src/parser.jl b/src/parser.jl
@@ -124,8 +124,8 @@ Main.BasisSets.GaussianBasisSet[
 ]
 ```
 """
-function parsebasis(file, basisset)
-    atoms = getatoms(file)
+function parsebasis(molecule, basisset)
+    atoms = getatoms(molecule)
     data = _getbasis(atoms, basisset)
 
     basis = GaussianBasisSet[]

diff --git a/test/basis.jl b/test/basis.jl
@@ -1,4 +1,6 @@
 @time @testset "basis.jl" begin
-    sto3gBasis = parsebasis("./data/water/water.xyz", "sto-3g")
+    mol = molecule("./data/water/water.xyz")
+    sto3gBasis = parsebasis(mol, "sto-3g")
+
     @test sto3gBasis[1].ℓ == 0
 end