Coverage for gpaw/cli/run.py: 53%

1from ase.cli.run import Runner, str2dict, CLICommand as ASECLICommand 

2 

3from gpaw import GPAW 

4from gpaw.mixer import Mixer, MixerSum 

5from gpaw.occupations import (FermiDirac, MethfesselPaxton, 

6 MarzariVanderbilt) 

7from gpaw import PW 

8 

9 

10class GPAWRunner(Runner): 

11 def __init__(self): 

12 Runner.__init__(self) 

13 self.calculator_name = 'gpaw' 

14 

15 def parse(self, args): 

16 args.calculator = 'gpaw' 

17 return Runner.parse(self, args) 

18 

19 def set_calculator(self, atoms, name): 

20 parameter_namespace = { 

21 'PW': PW, 

22 'FermiDirac': FermiDirac, 

23 'MethfesselPaxton': MethfesselPaxton, 

24 'MarzariVanderbilt': MarzariVanderbilt, 

25 'Mixer': Mixer, 

26 'MixerSum': MixerSum} 

27 parameters = str2dict(self.args.parameters, parameter_namespace) 

28 txt = parameters.pop('txt', self.get_filename(name, 'txt')) 

29 atoms.calc = GPAW(txt=txt, **parameters) 

30 

31 def calculate(self, atoms, name): 

32 data = Runner.calculate(self, atoms, name) 

33 if self.args.write: 

34 atoms.calc.write(self.args.write) 

35 if self.args.write_all: 

36 atoms.calc.write(self.args.write_all, 'all') 

37 return data 

38 

39 

40class CLICommand: 

41 """Run calculation with GPAW. 

42 

43 Four types of calculations can be done: 

44 

45 * single point 

46 * atomic relaxations 

47 * unit cell + atomic relaxations 

48 * equation-of-state 

49 

50 Examples of the four types of calculations: 

51 

52 gpaw run -p xc=PBE h2o.xyz 

53 gpaw run -p xc=PBE h2o.xyz -f 0.01 

54 gpaw run -p "xc=PBE,kpts={density:4}" cu.traj -s 0.01 

55 gpaw run -p "xc=PBE,kpts={density:4}" cu.traj -E 5,2.0 

56 """ 

57 

58 @staticmethod 

59 def add_arguments(parser): 

60 ASECLICommand.add_more_arguments(parser) 

61 parser.add_argument('--dry-run', type=int, default=0, 

62 metavar='NCPUS', 

63 help='Dry run on NCPUS cpus.') 

64 parser.add_argument('-w', '--write', help='Write gpw-file.') 

65 parser.add_argument('-W', '--write-all', 

66 help='Write gpw-file with wave functions.') 

67 

68 @staticmethod 

69 def run(args): 

70 runner = GPAWRunner() 

71 runner.parse(args) 

72 runner.run()