Coverage for calorine/nep/__init__.py: 100%

1# -*- coding: utf-8 -*- 

2from .io import ( 

3 get_parity_data, 

4 read_loss, 

5 read_nepfile, 

6 read_structures, 

7 write_nepfile, 

8 write_structures, 

9) 

10from .model import read_model 

11from .nep import ( 

12 apply_energy_offsets, 

13 determine_energy_offsets, 

14 get_descriptors, 

15 get_dipole, 

16 get_dipole_gradient, 

17 get_polarizability, 

18 get_polarizability_gradient, 

19 get_latent_space, 

20 get_potential_forces_and_virials, 

21) 

22from .training_factory import setup_training, setup_fine_tuning_nep89 

23 

24__all__ = [ 

25 'read_loss', 

26 'read_nepfile', 

27 'read_model', 

28 'read_structures', 

29 'get_parity_data', 

30 'apply_energy_offsets', 

31 'determine_energy_offsets', 

32 'get_descriptors', 

33 'get_dipole', 

34 'get_dipole_gradient', 

35 'get_polarizability', 

36 'get_polarizability_gradient', 

37 'get_latent_space', 

38 'get_potential_forces_and_virials', 

39 'setup_training', 

40 'setup_fine_tuning_nep89', 

41 'write_nepfile', 

42 'write_structures', 

43]