add @mcgalcode's fix for trajectory parsing from MLMD runs in vasprun

esoteric-ephemera · esoteric-ephemera · commit 6a48ce1832b3 · 2026-01-21T12:35:23.000-08:00
diff --git a/emmet-core/emmet/core/trajectory.py b/emmet-core/emmet/core/trajectory.py
@@ -740,10 +740,11 @@ def from_vasprun(
         ):
             kwargs["time_step"] = vasprun.parameters.get("POTIM")
 
+        istep_attr = "md_data" if vasprun.incar.get("ML_LMLFF") else "ionic_steps"
         return cls._from_dict(
             {
                 remap.get(k, k): [
-                    ionic_step.get(k) for ionic_step in vasprun.ionic_steps
+                    ionic_step.get(k) for ionic_step in getattr(vasprun, istep_attr, [])
                 ]
                 for k in ionic_step_data
             },

Original file line number	Diff line number	Diff line change
`@@ -740,10 +740,11 @@ def from_vasprun(`
`740`	`740`	`):`
`741`	`741`	`kwargs["time_step"] = vasprun.parameters.get("POTIM")`
`742`	`742`
	`743`	`+ istep_attr = "md_data" if vasprun.incar.get("ML_LMLFF") else "ionic_steps"`
`743`	`744`	`return cls._from_dict(`
`744`	`745`	`{`
`745`	`746`	`remap.get(k, k): [`
`746`		`- ionic_step.get(k) for ionic_step in vasprun.ionic_steps`
	`747`	`+ ionic_step.get(k) for ionic_step in getattr(vasprun, istep_attr, [])`
`747`	`748`	`]`
`748`	`749`	`for k in ionic_step_data`
`749`	`750`	`},`