list_psp.jl

import IterTools

"""
    list_psp(element; functional, family, core)

List the pseudopotential files known to DFTK. Allows various ways
to restrict the displayed files.

# Examples
```julia-repl
julia> list_psp(; family="hgh")
```
will list all HGH-type pseudopotentials and
```julia-repl
julia> list_psp(; family="hgh", functional="lda")
```
will only list those for LDA (also known as Pade in this context)
and
```julia-repl
julia> list_psp(:O, core=:semicore)
```
will list all oxygen semicore pseudopotentials known to DFTK.
"""
function list_psp(element=nothing; family=nothing, functional=nothing, core=nothing)
    # Normalize input keys
    isnothing(element)    || (element = Symbol(periodic_table[element].symbol))
    isnothing(functional) || (functional = lowercase(functional))
    isnothing(family)     || (family = lowercase(family))

    # Path separator character
    pathsep = Sys.iswindows() ? '\\' : '/'

    psplist = []
    for (root, _, files) in walkdir(datadir_psp())
        root = relpath(root, datadir_psp())
        for file in files
            base, ext = splitext(file)
            ext == ".sh" && continue                        # Ignore scripts
            count(isequal('-'),     base) == 1 || continue  # Need exactly one '-' in filename
            count(isequal(pathsep), root) == 1 || continue  # family/functional

            f_family,  f_functional = split(root, pathsep)
            f_element, f_nvalence   = split(base, '-')
            f_nvalence[1] == 'q' || continue                # Need 'q' before valence number
            f_element = Symbol(uppercase(f_element[1]) * f_element[2:end])
            haskey(periodic_table, Symbol(f_element)) || continue

            f_identifier = joinpath(root, file)
            Sys.iswindows() && (f_identifier = replace(f_identifier, "\\" => "/"))
            push!(psplist, (; identifier=f_identifier, family=f_family,
                  functional=f_functional, element=f_element,
                  n_elec_valence=parse(Int, f_nvalence[2:end]),
                  path=joinpath(datadir_psp(), root, file)))
        end
    end

    # Annotate "core" property (:other, :semicore, :fullcore)
    per_elem = IterTools.groupby(psp -> (psp.family, psp.functional, psp.element), psplist)
    psp_per_element = map(per_elem) do elgroup
        @assert length(elgroup) > 0
        if length(elgroup) == 1
            cores = [(; core=:fullcore)]
        else
            cores = append!(fill((; core=:other), length(elgroup) - 2),
                            [(; core=:fullcore), (; core=:semicore)])
        end
        merge.(sort(elgroup, by=psp -> psp.n_elec_valence), cores)
    end

    filter(collect(Iterators.flatten(psp_per_element))) do psp
        !isnothing(element)    && psp.element    != element    && return false
        !isnothing(functional) && psp.functional != functional && return false
        !isnothing(family)     && psp.family     != family     && return false
        !isnothing(core)       && psp.core       != core       && return false
        true
    end
end