Ejemplo n.º 1
0
Archivo: bulk.py Proyecto: lqcata/ase
    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)
Ejemplo n.º 2
0
Archivo: bulk.py Proyecto: jboes/ase
    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)
Ejemplo n.º 3
0
    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)
Ejemplo n.º 4
0
    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)