add mising atomic_symbol and species fn

Author: ejmeitz

Project.toml

@@ -1,7 +1,7 @@
 name = "SimpleCrystals"
 uuid = "64031d72-e220-11ed-1a7e-43a2532b2fa8"
 authors = ["Ethan Meitz <emeitz@andrew.cmu.edu>"]
-version = "0.4.3"
+version = "0.4.4"
 
 [deps]
 AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"

src/Crystal.jl

@@ -95,8 +95,6 @@ AtomsBase.n_dimensions(sys::Crystal) = length(sys.N_unit_cells)
 AtomsBase.atomkeys(sys::Crystal) = keys(sys.atoms[1])
 AtomsBase.hasatomkey(sys::Crystal, x::Symbol) = haskey(sys.atoms[1], x)
 
-# AtomsBase.species_type(sys::Crystal) = typeof(sys.atoms[1])
-
 AtomsBase.position(sys::Crystal) = position.(sys.atoms)
 AtomsBase.position(sys::Crystal, i::Integer) = sys.atoms[i].position
 AtomsBase.position(sys::Crystal, ::Colon) = position.(sys.atoms)
@@ -111,11 +109,16 @@ AtomsBase.mass(sys::Crystal, ::Colon) = mass.(sys.atoms)
 
 AtomsBase.atomic_symbol(sys::Crystal) = atomic_symbol.(sys.atoms)
 AtomsBase.atomic_symbol(sys::Crystal, i::Integer) = atomic_symbol(sys.atoms[i])
+AtomsBase.atomic_symbol(sys::Crystal, ::Colon) = atomic_symbol.(sys.atoms)
 
 AtomsBase.atomic_number(sys::Crystal, ::Colon) = atomic_number.(sys.atoms)
 AtomsBase.atomic_number(sys::Crystal) = atomic_number.(sys.atoms)
 AtomsBase.atomic_number(sys::Crystal, i::Integer) = atomic_number(sys.atoms[i])
 
+AtomsBase.species(sys::Crystal, i::Integer) = species(sys[i])
+AtomsBase.species(sys::Crystal) = species.(sys.atoms)
+AtomsBase.species(sys::Crystal, ::Colon) = species.(sys.atoms)
+
 AtomsBase.visualize_ascii(sys::Crystal) = ""
 
 function Base.show(io::IO, sys::Crystal)

src/atom.jl

@@ -34,6 +34,8 @@ AtomsBase.position(atom::Atom) = atom.position
 AtomsBase.velocity(atom::Atom) = missing
 AtomsBase.n_dimensions(::Atom{D}) where D = D
 
+AtomsBase.species(atom::Atom) = atom.atomic_symbol
+
 function Base.show(io::IO, atom::Atom)
     print(io, "Atom at $(round.(ustrip.(atom.position), digits = 3)), with charge: $(charge(atom)) and mass : $(mass(atom)) ")
 end