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