Coverage for eminus/__init__.py: 100.00%

1# SPDX-FileCopyrightText: 2021 The eminus developers 

2# SPDX-License-Identifier: Apache-2.0 

3"""eminus - Pythonic electronic structure theory. 

4 

5Reference: https://arxiv.org/abs/2410.19438 

6 

7Minimal usage example to do a DFT calculation for helium:: 

8 

9 from eminus import Atoms, SCF 

10 atoms = Atoms("He", (0, 0, 0)) 

11 SCF(atoms).run() 

12""" 

13 

14from . import config 

15from .atoms import Atoms 

16from .cell import Cell 

17from .io import read, write 

18from .logger import log 

19from .scf import RSCF, SCF, USCF 

20from .version import __version__, info 

21 

22__all__ = [ 

23 "RSCF", 

24 "SCF", 

25 "USCF", 

26 "Atoms", 

27 "Cell", 

28 "__version__", 

29 "config", 

30 "info", 

31 "log", 

32 "read", 

33 "write", 

34] 

35 

36 

37def demo(): 

38 """Fast demo calculation for helium.""" 

39 atoms = Atoms("He", (0, 0, 0), ecut=5) 

40 etot = SCF(atoms).run() 

41 return etot != 0