ase/structure format
Class: ASEStructureFormat
Format for the Atomic Simulation Environment (ase).
ASE supports parsing a few dozen of data formats. As described in i the documentation, many of these formats can be determined automatically. Use the ase_fmt keyword argument to supply the format if automatic detection fails. Convert ase.Atoms to a System. an ASE Atoms, containing a structure converted system Convert System to ASE Atom obj. Convert System to ASE Atoms object. Convert ase.Atoms to a LabeledSystem. Energies and forces are calculated by the calculator. an ASE Atoms, containing a structure converted system ASE will raise RuntimeError if the atoms does not have a calculator Convert a ASE supported file to ASE Atoms. It will finally be converted to MultiSystems. path to file begin frame index end frame index frame index step ASE format. See the ASE documentation about supported formats converted systemConversions
Convert from this format to System
Convert from System to this format
Convert from LabeledSystem to this format
Convert from this format to LabeledSystem
Convert from this format to MultiSystems