Convert angstrom to bohr for qcschema

microsoft · Feb 5, 2025 · a5cc8a2 · a5cc8a2
1 parent 974cb53
commit a5cc8a2
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diff --git a/azure-quantum/azure/quantum/target/microsoft/elements/dft/target.py b/azure-quantum/azure/quantum/target/microsoft/elements/dft/target.py
@@ -195,14 +195,15 @@ def _xyz_to_qcschema_mol(self, file_data: str ) -> Dict[str, Any]:
             "geometry": [],
             "symbols": [],
         }
+        bohr_to_angstrom = 0.52917721092
         for line in lines:
             if line:
                 elements = line.split()
                 if len(elements) < 4:
                     raise ValueError("Invalid xyz format.")
                 symbol, x, y, z = elements
                 mol["symbols"].append(symbol)
-                mol["geometry"] += [float(x), float(y), float(z)]
+                mol["geometry"] += [float(x)/bohr_to_angstrom, float(y)/bohr_to_angstrom, float(z)/bohr_to_angstrom]
             else:
                 break
 

diff --git a/...lements_dft/test_assemble_bomd_qcschema_from_files_success_input_data0_input_params0_.yml b/...lements_dft/test_assemble_bomd_qcschema_from_files_success_input_data0_input_params0_.yml
@@ -1,185 +1,185 @@
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     symbols:
     - O
     - H