def hessian(ddir, file_prefix): """ generate hessian DataFile """ name = autofile.name.hessian(file_prefix) writer_ = autofile.write.hessian reader_ = autofile.read.hessian return factory.DataFile(ddir=ddir, name=name, writer_=writer_, reader_=reader_)
def zmatrix(ddir, file_prefix): """ generate zmatrix DataFile """ name = autofile.name.zmatrix(file_prefix) writer_ = autofile.write.zmatrix reader_ = autofile.read.zmatrix return factory.DataFile(ddir=ddir, name=name, writer_=writer_, reader_=reader_)
def gradient(ddir, file_prefix): """ generate gradient DataFile """ name = autofile.name.gradient(file_prefix) writer_ = autofile.write.gradient reader_ = autofile.read.gradient return factory.DataFile(ddir=ddir, name=name, writer_=writer_, reader_=reader_)
def geometry(ddir, file_prefix): """ generate geometry DataFile """ name = autofile.name.geometry(file_prefix) writer_ = autofile.write.geometry reader_ = autofile.read.geometry return factory.DataFile(ddir=ddir, name=name, writer_=writer_, reader_=reader_)
def energy(ddir, file_prefix): """ generate energy DataFile """ name = autofile.name.energy(file_prefix) writer_ = autofile.write.energy reader_ = autofile.read.energy return factory.DataFile(ddir=ddir, name=name, writer_=writer_, reader_=reader_)
def lennard_jones_sigma(ddir, file_prefix): """ generate lennard_jones_sigma DataFile """ name = autofile.name.lennard_jones_sigma(file_prefix) writer_ = autofile.write.lennard_jones_sigma reader_ = autofile.read.lennard_jones_sigma return factory.DataFile(ddir=ddir, name=name, writer_=writer_, reader_=reader_)
def trajectory(ddir, file_prefix): """ generate trajectory DataFile """ name = autofile.name.trajectory(file_prefix) writer_ = autofile.write.trajectory reader_ = _not_implemented return factory.DataFile(ddir=ddir, name=name, writer_=writer_, reader_=reader_)
def information(ddir, file_prefix, function=None): """ generate information DataFile """ def writer_(inf_obj): if function is not None: assert autoinf.matches_function_signature(inf_obj, function) inf_str = autofile.write.information(inf_obj) return inf_str def reader_(inf_str): inf_obj = autofile.read.information(inf_str) if function is not None: assert autoinf.matches_function_signature(inf_obj, function) return inf_obj name = autofile.name.information(file_prefix) return factory.DataFile(ddir=ddir, name=name, writer_=writer_, reader_=reader_)
def output_file(ddir, file_prefix): """ generate output file DataFile """ name = autofile.name.output_file(file_prefix) return factory.DataFile(ddir=ddir, name=name)