Coverage for cosmolayer/store/__init__.py: 100%

1"""Build and query on-disk segment-level COSMO datasets. 

2 

3Parse ``.cosmo`` files into an on-disk segment-data store, then derive 

4per-atom or per-molecule sigma profiles:: 

5 

6 from cosmolayer.store import SegmentStore 

7 

8 store = SegmentStore.from_cosmo_files( 

9 cosmo_files_dir, filename_to_smiles, storage_dir 

10 ) 

11 profiles = store.compute_molecule_sigma_profiles() 

12""" 

13 

14from .averaging import ( 

15 AVERAGING_SCHEMES, 

16 COSMO_RS, 

17 COSMO_SAC_2002, 

18 COSMO_SAC_2010, 

19 AveragingScheme, 

20) 

21from .clustering import ClusteringSpecs 

22from .grid import SigmaGrid 

23from .profiles import SigmaProfileTable 

24from .segments import SegmentStore, StoreMetadata 

25 

26__all__ = [ 

27 "AVERAGING_SCHEMES", 

28 "COSMO_RS", 

29 "COSMO_SAC_2002", 

30 "COSMO_SAC_2010", 

31 "AveragingScheme", 

32 "ClusteringSpecs", 

33 "SegmentStore", 

34 "SigmaGrid", 

35 "SigmaProfileTable", 

36 "StoreMetadata", 

37]