def add_options(self, parser):
OptimizeTask.add_options(self, parser)
bulk = optparse.OptionGroup(parser, 'Bulk')
bulk.add_option('-F',
'--fit',
metavar='N,x',
help='Find optimal volume and bulk modulus ' +
'using N points and variations of the lattice ' +
'constants from -x % to +x %.')
bulk.add_option('-x',
'--crystal-structure',
help='Crystal structure.',
choices=[
'sc', 'fcc', 'bcc', 'diamond', 'hcp', 'rocksalt',
'zincblende'
])
bulk.add_option('-a',
'--lattice-constant',
type='float',
help='Lattice constant in Angstrom.')
bulk.add_option('--c-over-a', type='float', help='c/a ratio.')
bulk.add_option('-O',
'--orthorhombic',
action='store_true',
help='Use orthorhombic unit cell.')
bulk.add_option('-C',
'--cubic',
action='store_true',
help='Use cubic unit cell.')
bulk.add_option('-r',
'--repeat',
help='Repeat unit cell. Use "-r 2" or "-r 2,3,1".')
parser.add_option_group(bulk)
def add_options(self, parser):
OptimizeTask.add_options(self, parser)
bulk = optparse.OptionGroup(parser, 'Bulk')
bulk.add_option('-F', '--fit', metavar='N,x',
help='Find optimal volume and bulk modulus ' +
'using odd N points and variations of the lattice ' +
'constant a from -x % to +x %, i.e. in the interval '
'<a - a * x * 100, ..., a, ..., a + a * x * 100>. ' +
'This method gives non-equidistant sampling of volume. ' +
'With x negative (in Angstrom**3) the sampling of ' +
'the cell volume (v) in the interval ' +
'<(1 + x /v), ..., 1, ..., (1 - x /v)> is used. ' +
'This method gives equidistant sampling of volume.')
bulk.add_option('--eos', type='str',
metavar='eos',
help='Selects the type of eos.')
bulk.add_option('--srelax', metavar='SFMAX[,SOPTIMIZER]',
help='Relax cell by minimizing stress using StranFilter '
'with SOPTIMIZER algorithm. The SOPTIMIZER keyword is '
'optional, and if omitted BFGS is used by default.')
bulk.add_option('--srelaxsteps', type='int',
metavar='ssteps',
help='Limit the number of SF optimizer steps.')
bulk.add_option('-x', '--crystal-structure',
help='Crystal structure.',
choices=['sc', 'fcc', 'bcc', 'hcp', 'diamond',
'zincblende', 'rocksalt', 'cesiumchloride',
'fluorite'])
bulk.add_option('-a', '--lattice-constant', type='float',
help='Lattice constant in Angstrom.')
bulk.add_option('--c-over-a', type='float',
help='c/a ratio.')
bulk.add_option('-O', '--orthorhombic', action='store_true',
help='Use orthorhombic unit cell.')
bulk.add_option('-C', '--cubic', action='store_true',
help='Use cubic unit cell.')
bulk.add_option('-r', '--repeat',
help='Repeat unit cell. Use "-r 2" or "-r 2,3,1".')
parser.add_option_group(bulk)
def add_options(self, parser):
OptimizeTask.add_options(self, parser)
bulk = optparse.OptionGroup(parser, 'Bulk')
bulk.add_option('-F', '--fit', metavar='N,x',
help='Find optimal volume and bulk modulus ' +
'using N points and variations of the lattice ' +
'constants from -x % to +x %.')
bulk.add_option('-x', '--crystal-structure',
help='Crystal structure.',
choices=['sc', 'fcc', 'bcc', 'diamond', 'hcp',
'zincblende', 'rocksalt',
'cesiumchloride', 'fluorite'])
bulk.add_option('-a', '--lattice-constant', type='float',
help='Lattice constant in Angstrom.')
bulk.add_option('--c-over-a', type='float',
help='c/a ratio.')
bulk.add_option('-O', '--orthorhombic', action='store_true',
help='Use orthorhombic unit cell.')
bulk.add_option('-C', '--cubic', action='store_true',
help='Use cubic unit cell.')
bulk.add_option('-r', '--repeat',
help='Repeat unit cell. Use "-r 2" or "-r 2,3,1".')
parser.add_option_group(bulk)
def add_options(self, parser):
OptimizeTask.add_options(self, parser)
bulk = optparse.OptionGroup(parser, 'Bulk')
bulk.add_option(
'-F',
'--fit',
metavar='N,x',
help='Find optimal volume and bulk modulus ' +
'using odd N points and variations of the lattice ' +
'constant a from -x % to +x %, i.e. in the interval '
'<a - a * x * 100, ..., a, ..., a + a * x * 100>. ' +
'This method gives non-equidistant sampling of volume. ' +
'With x negative (in Angstrom**3) the sampling of ' +
'the cell volume (v) in the interval ' +
'<(1 + x /v), ..., 1, ..., (1 - x /v)> is used. ' +
'This method gives equidistant sampling of volume.')
bulk.add_option('--eos',
type='str',
metavar='eos',
help='Selects the type of eos.')
bulk.add_option(
'--srelax',
metavar='SFMAX[,SOPTIMIZER]',
help='Relax cell by minimizing stress using StranFilter '
'with SOPTIMIZER algorithm. The SOPTIMIZER keyword is '
'optional, and if omitted BFGS is used by default.')
bulk.add_option('--srelaxsteps',
type='int',
metavar='ssteps',
help='Limit the number of SF optimizer steps.')
bulk.add_option('-x',
'--crystal-structure',
help='Crystal structure.',
choices=[
'sc', 'fcc', 'bcc', 'hcp', 'diamond', 'zincblende',
'rocksalt', 'cesiumchloride', 'fluorite'
])
bulk.add_option('-a',
'--lattice-constant',
type='float',
help='Lattice constant in Angstrom.')
bulk.add_option('--c-over-a', type='float', help='c/a ratio.')
bulk.add_option('-O',
'--orthorhombic',
action='store_true',
help='Use orthorhombic unit cell.')
bulk.add_option('-C',
'--cubic',
action='store_true',
help='Use cubic unit cell.')
bulk.add_option('-r',
'--repeat',
help='Repeat unit cell. Use "-r 2" or "-r 2,3,1".')
parser.add_option_group(bulk)