debugging

samblau · samblau · commit 4e2141cc6e0a · 2023-02-26T12:18:00.000-06:00
diff --git a/atomate/qchem/drones.py b/atomate/qchem/drones.py
@@ -231,7 +231,7 @@ def generate_doc(self, dir_name, qcinput_files, qcoutput_files, multirun):
                         float(d_calc_final["opt_constraint"][6]),
                     ]
             if d["output"]["job_type"] in ["freq", "frequency"]:
-                if len(d_calc_final["initial_molecule"]["sites"]) != 1:
+                if len(d_calc_final["initial_molecule"]) != 1:
                     d["output"]["frequencies"] = d_calc_final["frequencies"]
                     d["output"]["frequency_modes"] = d_calc_final["frequency_mode_vectors"]
                 d["output"]["enthalpy"] = d_calc_final["total_enthalpy"]

Original file line number	Diff line number	Diff line change
`@@ -231,7 +231,7 @@ def generate_doc(self, dir_name, qcinput_files, qcoutput_files, multirun):`
`231`	`231`	`float(d_calc_final["opt_constraint"][6]),`
`232`	`232`	`]`
`233`	`233`	`if d["output"]["job_type"] in ["freq", "frequency"]:`
`234`		`- if len(d_calc_final["initial_molecule"]["sites"]) != 1:`
	`234`	`+ if len(d_calc_final["initial_molecule"]) != 1:`
`235`	`235`	`d["output"]["frequencies"] = d_calc_final["frequencies"]`
`236`	`236`	`d["output"]["frequency_modes"] = d_calc_final["frequency_mode_vectors"]`
`237`	`237`	`d["output"]["enthalpy"] = d_calc_final["total_enthalpy"]`