def read_record_results(path, jobs):
energy_dict = {}
for job in jobs:
if job.layertype == 'bilayer':
energy, unit = get_energy(job)
energy = [energy, unit]
energy_dict['bilayer'] = energy
elif job.layertype == 'upperlayer':
energy, unit = get_energy(job)
energy = [energy, unit]
energy_dict['upperlayer'] = energy
elif job.layertype == 'underlayer':
energy, unit = get_energy(job)
energy = [energy, unit]
energy_dict['underlayer'] = energy
layer_energy = cal_layer_energy(energy_dict['bilayer'],
energy_dict['upperlayer'],
energy_dict['underlayer'])
energy_dict['layer_energy'] = layer_energy
record_data_json(path, 'energy', energy_dict, section='hf2')
record_data_csv(
path,
'hf2', [
energy_dict['bilayer'][0], energy_dict['upperlayer'][0],
energy_dict['underlayer'][0], energy_dict['layer_energy'][0]
],
layer='whole layer')
rec = 'Results readed.\n'
rec += '---' * 25
print(rec)
record(path, rec)
def read_all_results(path, jobs):
Results = [Result(job) for job in jobs]
for res in Results:
res.get_energy()
res.unit_transform()
energy_dict = {res.method: [res.energy, res.unit] for res in Results}
record_data_json(path, 'energy', energy_dict, section='correction')
for res in Results:
record_data_csv(path, res.method, res.energy, layer='interlayer')
rec = 'Results readed.\n'
rec += '---' * 25
print(rec)
record(path, rec)
def read_record_result(job, path):
job_path = job.path
out_file = os.path.join(job_path, 'geo_opt.out')
lattice_parameter, geometry = get_optimized_geometry(out_file)
energy, unit = get_optimized_energy(out_file)
record_data_json(path, 'unit', unit, section='geo_opt')
record_data_json(path,
'optimized_lattice_parameter',
lattice_parameter,
section='geo_opt')
record_data_json(path, 'optimized_geometry', geometry, section='geo_opt')
record_data_json(path, 'energy', energy, section='geo_opt')
record_data_csv(path, 'geo_opt', energy)
rec = job.path + '\n'
rec += 'Output Info readed.\n'
rec += '---' * 25
print(rec)
record(path, rec)