Beispiel #1
0
def main():
    runner = Runner()
    runner.calculator_name = 'gpaw'
    runner.parameter_namespace = {
        'PW': PW,
        'FermiDirac': FermiDirac,
        'MethfesselPaxton': MethfesselPaxton,
        'Mixer': Mixer,
        'MixerSum': MixerSum,
        'MixerDif': MixerDif,
        'PoissonSolver': PoissonSolver,
        'RMM_DIIS': RMM_DIIS}
    ase_main(runner)
Beispiel #2
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 def calculate(self, atoms, name):
     data = Runner.calculate(self, atoms, name)
     if self.args.write:
         atoms.calc.write(self.args.write)
     if self.args.write_all:
         atoms.calc.write(self.args.write_all, 'all')
     return data
 def calculate(self, atoms, name):
     data = Runner.calculate(self, atoms, name)
     if self.opts.write:
         atoms.calc.write(self.opts.write)
     if self.opts.write_all:
         atoms.calc.write(self.opts.write_all, 'all')
     return data
Beispiel #4
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 def parse(self, args):
     args.calculator = 'gpaw'
     return Runner.parse(self, args)
Beispiel #5
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 def __init__(self):
     Runner.__init__(self)
     self.calculator_name = 'gpaw'
 def add_options(self, parser):
     Runner.add_options(self, parser)
     parser.add_option('-w', '--write', help='Write gpw-file.')
     parser.add_option('-W', '--write-all',
                       help='Write gpw-file with wave functions.')
 def __init__(self):
     Runner.__init__(self)
     self.calculator_name = 'gpaw'
Beispiel #8
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 def add_options(self, parser):
     Runner.add_options(self, parser)
     parser.add_option('-w', '--write', help='Write gpw-file.')
     parser.add_option('-W',
                       '--write-all',
                       help='Write gpw-file with wave functions.')