diff --git a/atomrdf/workflow/pyiron/quasiharmonic.py b/atomrdf/workflow/pyiron/quasiharmonic.py index 71e5d4c..94075b7 100644 --- a/atomrdf/workflow/pyiron/quasiharmonic.py +++ b/atomrdf/workflow/pyiron/quasiharmonic.py @@ -15,11 +15,11 @@ def process_job(job): lammps.get_simulation_folder(job, quasi_dict) #add the murnaghan method - quasi_dict['method'] = "QuasiHarmonicModel" + quasi_dict['method'] = "QuasiharmonicModel" outputs = [] outputs.append( { - "label": "QuasiHarmonicFreeEnergy", + "label": "QuasiharmonicFreeEnergy", "value": np.round(job['output/free_energy'].T, decimals=4), "unit": "EV", "associate_to_sample": True, @@ -28,7 +28,7 @@ def process_job(job): ) outputs.append( { - "label": "QuasiHarmonicVolume", + "label": "QuasiharmonicVolume", "value": np.round(job['output/volumes'].T, decimals=4), "unit": "ANGSTROM3", "associate_to_sample": True, @@ -37,7 +37,7 @@ def process_job(job): ) outputs.append( { - "label": "QuasiHarmonicTemperature", + "label": "QuasiharmonicTemperature", "value": np.round(job['output/temperatures'][0], decimals=2), "unit": "K", "associate_to_sample": True,