Esempi in Python per dilute_solution_model

Esempio n. 1

File: test_dilute_solution_model.py Progetto: mbkumar/pydii-1

 def test_formation_energies_with_chem_pot(self):
     self.trial_mu = formation_energy_dict[str(self.T)]['chemical_potential']
     energies, chem_pot = dilute_solution_model(
         self.struct, self.e0, self.vac, self.asites, self.T,
         trial_chem_pot=self.trial_mu, generate='energy')
     self.assertIsNotNone(energies)
     self.assertIsNotNone(chem_pot)

Esempio n. 2

File: test_dilute_solution_model.py Progetto: ghasemi-m/pydii

 def test_formation_energies_with_chem_pot(self):
     self.trial_mu = formation_energy_dict[str(self.T)]['chemical_potential']
     energies, chem_pot = dilute_solution_model(
         self.struct,self.e0,self.vac,self.asites,self.T,
         trial_chem_pot=self.trial_mu,generate='energy')
     self.assertIsNotNone(energies)
     self.assertIsNotNone(chem_pot)

Esempio n. 3

File: test_dilute_solution_model.py Progetto: ghasemi-m/pydii

 def test_formation_energies_without_chem_pot(self):
     """
     Should generate formation energies without input chempot
     """
     energies, chem_pot = dilute_solution_model(
         self.struct,self.e0,self.vac,self.asites,self.T,generate='energy')
     self.assertIsNotNone(energies)
     self.assertIsNotNone(chem_pot)

Esempio n. 4

File: test_dilute_solution_model.py Progetto: ghasemi-m/pydii

 def still_wait_plot_data_with_chem_pot(self):
     plot_data = dilute_solution_model(
         self.struct,self.e0,self.vac,self.asites,self.T,
         trial_chem_pot=self.trial_mu,generate='plot')
     self.assertIsNotNone(plot_data)
     for key,value in plot_data.items():
         self.assertIsNotNone(value)
     print(plot_data['y'])

Esempio n. 5

File: test_dilute_solution_model.py Progetto: mbkumar/pydii-1

 def test_formation_energies_without_chem_pot(self):
     """
     Should generate formation energies without input chempot
     """
     energies, chem_pot = dilute_solution_model(
         self.struct, self.e0, self.vac, self.asites, self.T, generate='energy')
     self.assertIsNotNone(energies)
     self.assertIsNotNone(chem_pot)

Esempio n. 6

File: test_dilute_solution_model.py Progetto: mbkumar/pydii-1

 def still_wait_plot_data_with_chem_pot(self):
     plot_data = dilute_solution_model(
         self.struct, self.e0, self.vac, self.asites, self.T,
         trial_chem_pot=self.trial_mu, generate='plot')
     self.assertIsNotNone(plot_data)
     for key,value in plot_data.items():
         self.assertIsNotNone(value)
     print(plot_data['y'])

Esempio n. 7

File: test_dilute_solution_model.py Progetto: ghasemi-m/pydii

 def test_plot_data_without_chem_pot(self):
     conc_data, en_data, mu_data = dilute_solution_model(
         self.struct,self.e0,self.vac,self.asites,self.T,generate='plot')
     self.assertIsNotNone(conc_data)
     self.assertIsNotNone(en_data)
     self.assertIsNotNone(mu_data)
     for key,value in conc_data.items():
         self.assertIsNotNone(value)
     for key,value in mu_data.items():
         self.assertIsNotNone(value)
     for key,value in en_data.items():
         self.assertIsNotNone(value)

Esempio n. 8

File: test_dilute_solution_model.py Progetto: mbkumar/pydii-1

 def test_plot_data_without_chem_pot(self):
     conc_data, en_data, mu_data = dilute_solution_model(
         self.struct, self.e0, self.vac, self.asites, self.T, generate='plot')
     self.assertIsNotNone(conc_data)
     self.assertIsNotNone(en_data)
     self.assertIsNotNone(mu_data)
     for key,value in conc_data.items():
         self.assertIsNotNone(value)
     for key,value in mu_data.items():
         self.assertIsNotNone(value)
     for key,value in en_data.items():
         self.assertIsNotNone(value)

Esempio n. 9

File: test_dilute_solution_model.py Progetto: ghasemi-m/pydii

 def test_plot_data_with_chem_pot(self):
     self.trial_mu = formation_energy_dict[str(self.T)]['chemical_potential']
     conc_data, en_data, mu_data = dilute_solution_model(
         self.struct,self.e0,self.vac,self.asites,self.T,
         trial_chem_pot=self.trial_mu,generate='plot')
     self.assertIsNotNone(conc_data)
     self.assertIsNotNone(en_data)
     self.assertIsNotNone(mu_data)
     for key,value in conc_data.items():
         self.assertIsNotNone(value)
     for key,value in mu_data.items():
         self.assertIsNotNone(value)
     for key,value in en_data.items():
         self.assertIsNotNone(value)

Esempio n. 10

File: test_dilute_solution_model.py Progetto: mbkumar/pydii-1

 def test_plot_data_with_chem_pot(self):
     self.trial_mu = formation_energy_dict[str(self.T)]['chemical_potential']
     conc_data, en_data, mu_data = dilute_solution_model(
         self.struct, self.e0, self.vac, self.asites, self.T,
         trial_chem_pot=self.trial_mu, generate='plot')
     self.assertIsNotNone(conc_data)
     self.assertIsNotNone(en_data)
     self.assertIsNotNone(mu_data)
     for key,value in conc_data.items():
         self.assertIsNotNone(value)
     for key,value in mu_data.items():
         self.assertIsNotNone(value)
     for key,value in en_data.items():
         self.assertIsNotNone(value)