Coverage for gpaw/utilities/agts.py: 42%

1from gpaw.utilities.acwf import work 

2import json 

3from pathlib import Path 

4 

5 

6def workflow(): 

7 from myqueue.workflow import run 

8 for mode in ['pw', 'lcao']: 

9 with run(function=work, args=['FCC', 'Al'], kwargs={'mode': mode}, 

10 cores=8, tmax='1h', name=f'Al-{mode}'): 

11 run(function=check_lattice_constant, args=[mode], 

12 name=f'check-{mode}') 

13 

14 

15def check_lattice_constant(mode: str) -> None: 

16 dct = json.loads(Path(f'{mode}-FCC.json').read_text()) 

17 strain = {'pw': 0.0003, 

18 'lcao': 0.0086}[mode] 

19 assert abs(dct['strain'] - strain) < 0.0001