Add Trajectory constructor from orca output file

05-geometrien/support.py

@@ -2,6 +2,7 @@ import numpy as np
 import plotly.graph_objects as go
 import atom_properties as atomp
 from itertools import accumulate
+import qc_parser as qcp
 
 class XYZ:
     sphere_mode = "ball"
@@ -244,10 +245,24 @@ class XYZ:
 class Trajectory:
     def __init__(self, coordinates: list[XYZ]):
         self.coordinates = coordinates
+    
+    @classmethod
+    def from_orca_output(cls, output_file: str):
+        """
+        Creates a Trajectory object from an ORCA output file.
+
+        Args:
+            output_file (str): The path to the ORCA output file.
+
+        Returns:
+            Trajectory: A Trajectory object.
+        """
+        parsed = qcp.read_qc_file(output_file)
+        return cls([XYZ(frame) for frame in parsed["coordinates"]])
 
     def get_molecular_viewer(self, resolution: int = 64, rel_cutoff: float = 0.5) -> go.Figure:
         """
-        Returns a plotly figure with the molecular structure of the trajectory.
+        Returns a plotly figure with the molecular structure of the trajectory. The figure comes with a slider that allows to switch between frames.
 
         Args:
             resolution (int, optional): The number of points to be generated. Defaults to 64.