def parse(self, opts, args):
OptimizeTask.parse(self, opts, args)
if opts.srelax:
if len(opts.srelax.split(',')) > 1:
self.sfmax, self.soptimizer = opts.srelax.split(',')
else:
self.sfmax = opts.srelax
self.soptimizer = 'BFGS'
self.sfmax = float(self.sfmax)
if opts.srelaxsteps is not None:
self.ssteps = int(opts.srelaxsteps)
else:
# yes, the default number of ASE optimizer steps
# ase/optimize/optimize.py
self.ssteps = 100000000
if opts.fit:
points, strain = opts.fit.split(',')
if float(strain) > 0:
self.fit = (int(points), float(strain) * 0.01)
else:
self.fit = (int(points), float(strain))
self.eos = opts.eos
self.crystal_structure = opts.crystal_structure
self.lattice_constant = opts.lattice_constant
self.c_over_a = opts.c_over_a
self.orthorhombic = opts.orthorhombic
self.cubic = opts.cubic
self.repeat = opts.repeat
def parse(self, opts, args):
OptimizeTask.parse(self, opts, args)
if opts.srelax:
if len(opts.srelax.split(',')) > 1:
self.sfmax, self.soptimizer = opts.srelax.split(',')
else:
self.sfmax = opts.srelax
self.soptimizer = 'BFGS'
self.sfmax = float(self.sfmax)
if opts.srelaxsteps is not None:
self.ssteps = int(opts.srelaxsteps)
else:
# yes, the default number of ASE optimizer steps
# ase/optimize/optimize.py
self.ssteps = 100000000
if opts.fit:
points, strain = opts.fit.split(',')
if float(strain) > 0:
self.fit = (int(points), float(strain) * 0.01)
else:
self.fit = (int(points), float(strain))
self.eos = opts.eos
self.crystal_structure = opts.crystal_structure
self.lattice_constant = opts.lattice_constant
self.c_over_a = opts.c_over_a
self.orthorhombic = opts.orthorhombic
self.cubic = opts.cubic
self.repeat = opts.repeat
def parse(self, opts, args):
OptimizeTask.parse(self, opts, args)
if opts.fit:
points, strain = opts.fit.split(',')
self.fit = (int(points), float(strain) * 0.01)
self.crystal_structure = opts.crystal_structure
self.lattice_constant = opts.lattice_constant
self.c_over_a = opts.c_over_a
self.orthorhombic = opts.orthorhombic
self.cubic = opts.cubic
self.repeat = opts.repeat
def parse(self, opts, args):
OptimizeTask.parse(self, opts, args)
if opts.fit:
points, strain = opts.fit.split(',')
self.fit = (int(points), float(strain) * 0.01)
self.crystal_structure = opts.crystal_structure
self.lattice_constant = opts.lattice_constant
self.c_over_a = opts.c_over_a
self.orthorhombic = opts.orthorhombic
self.cubic = opts.cubic
self.repeat = opts.repeat
def parse(self, opts, args):
OptimizeTask.parse(self, opts, args)
self.vacuum = opts.vacuum
self.bond_length = opts.bond_length
self.atomize = opts.atomize
if opts.fit:
points, strain = opts.fit.split(',')
self.fit = (int(points), float(strain) * 0.01)
if opts.unit_cell:
if ',' in opts.unit_cell:
self.unit_cell = [float(x) for x in opts.unit_cell.split(',')]
else:
self.unit_cell = [float(opts.unit_cell)] * 3
def parse(self, opts, args):
OptimizeTask.parse(self, opts, args)
self.vacuum = opts.vacuum
self.bond_length = opts.bond_length
self.atomize = opts.atomize
if opts.fit:
points, strain = opts.fit.split(',')
self.fit = (int(points), float(strain) * 0.01)
if opts.unit_cell:
if ',' in opts.unit_cell:
self.unit_cell = [float(x) for x in opts.unit_cell.split(',')]
else:
self.unit_cell = [float(opts.unit_cell)] * 3