Parse or write file using Chemfiles.

Supported formats:

• CIF files
• Gromacs / LAMMPS / Amber trajectory files

Parse or write file using ExtXYZ

Supported formats:

• XYZ and extxyz files

Parse or write file using XCrySDenStructureFormat.

Supported formats:

• XSF and AXSF atomic structure files. These are the files typically used by the XCrySDen visualisation program.

load_system([parser], file::AbstractString; kwargs...)
load_system([parser], file::AbstractString, index; kwargs...)

Read an AtomsBase-compatible system from file. If file contains more than one structure the last entry is returned. If index is specified this indexes into the list of structures and returns the respective system.

By default AtomsIO picks an appropriate parser for the specified file format automatically. A specific parser (such as AtomsIO.ExtxyzParser or AtomsIO.ChemfilesParser) can be enforced by using it as the first argument. Some parsers support additional keyword arguments. E.g. AseParser supports the format argument to overwrite the ASE-internal selection of an input / output format.

load_trajectory([parser], file::AbstractString; kwargs...)

Read a trajectory from a file and return a vector of AtomsBase-compatible structures. Providing a parser overwrites the automatic AtomsIO selection.

save_system([parser], file::AbstractString, system::AbstractSystem; kwargs...)

Save an AtomsBase-compatible system to the file. By default AtomsIO picks an appropriate parser for the specified file format automatically. A specific parser (such as AtomsIO.ExtxyzParser or AtomsIO.ChemfilesParser) can be enforced by using it as the first argument. Some parsers support additional keyword arguments. E.g. AseParser supports the format argument to overwrite the ASE-internal selection of an input / output format.

save_trajectory([parser], file::AbstractString, systems::AbstractVector; kwargs...)

Save a trajectory given as a list of AtomsBase-compatible systems to a file. Providing a parser overwrites the automatic AtomsIO selection.