chenspc / multem.jl

Julia wrapper of MULTEM

MULTEM

This hopefully will become a Julia wrapper of the MULTEM simulation package for electron microsscopy. At the moment, this is used to test using TOML as an input file format.

---

Requirements

Juila: Downloads and Documentation

Installation

Open a Julia REPL, then press ] to use the package mode.

pkg> dev https://github.com/chenspc/MULTEM.jl

Go back to the normal mode by pressing backspace, then

julia> using MULTEM

There is a default.toml in the test folder, which can be imported as a dictionary simply with the TOML.jl package.

julia> using TOML

julia> default_toml = TOML.parsefile("default.toml")
Dict{String,Any} with 5 entries:
  "theory"     => Dict{String,Any}("electron_phonon_interaction"=>Dict{String,Any}("mode…
  "instrument" => Dict{String,Any}("incident_wave"=>Dict{String,Any}("psi"=>0.0,"theta"=…
  "specimen"   => Dict{String,Any}("rotation"=>Dict{String,Any}("theta"=>0.0,"center_typ…
  "simulation" => Dict{String,Any}("output_region"=>Dict{String,Any}("ix_0"=>0.0,"iy_e"=…
  "system"     => Dict{String,Any}("cpu_nthreads"=>1,"cpu_ncores"=>1,"device"=>2,"gpu_de…

This can then be converted to a more organised struct MULTEMInput for ease of use.

julia> m = from_dict(MULTEMInput, default_toml)
MULTEMInput()

Default values are by default not printed here, but those fields and values do exist. m can be converted back to a dictionary with to_dict. Use the include_defaults=true keyword if needed.

julia> m_dict = to_dict(m; include_defaults=true)
OrderedCollections.OrderedDict{String,Any} with 5 entries:
  "system"     => OrderedCollections.OrderedDict{String,Any}("cpu_nthreads"=>1,"cpu_ncor…
  "theory"     => OrderedCollections.OrderedDict{String,Any}("electron_phonon_interactio…
  "simulation" => OrderedCollections.OrderedDict{String,Any}("output_region"=>OrderedCol…
  "specimen"   => OrderedCollections.OrderedDict{String,Any}("rotation"=>OrderedCollecti…
  "instrument" => OrderedCollections.OrderedDict{String,Any}("incident_wave"=>OrderedCol…

Or use to_toml to generate a TOML string.

julia> m_toml = to_toml(m; include_defaults=true)
...
...

to_toml can also be used to directly save the TOML string to file.

julia> to_toml("/<some_path>/default_out.toml", m; include_defaults=true)