API Reference

Input

An abstract type representing an input object of ab initio software. All other input types should subtype Input.

InputEntry

Represent any component of an Input. The fields of an Input should all be either InputEntry or Nothing (no value provided).

Namelist <: InputEntry

Represent a component of an Input, a basic Fortran data structure.

Card <: InputEntry

Represent CAR or cards of an Input in VASP, Quantum ESPRESSO, etc.

groupname(x::InputEntry)

Get the group name of an InputEntry.

The definition groupname(x) = groupname(typeof(x)) is provided for convenience so that instances can be passed instead of types.

writetxt(filename::AbstractString, input::Input)

Write an Input object to a file in plain-text format.

FormatConfig(delimiter, newline, indent, float, int, bool)

Specify the formatting options of an Input or part of an Input.

Arguments

• delimiter::String: the delimiter between objects. We suggest " ".
• newline::String: the line terminator. Unix systems and macOS consider '\n' as a line terminator, while Windows supports '\r\n'. We suggest "\n".
• indent::String: the empty spaces at the beginning of a line. We suggest ' '^4.
• float::String: the format specification for AbstractFloat.
• int::String: the format specification for Integers.
• bool::String: the format specification for Bools. For Fortran software, it could be ".%s.".

Mpiexec(path, env...; options...)

Create a Mpiexec functor.