Restructure source files

Project.toml

@@ -1,7 +1,7 @@
 name = "PseudoPotentialData"
 uuid = "5751a51d-ac76-4487-a056-413ecf6fbe19"
 authors = ["Michael F. Herbst <[email protected]> and contributors"]
-version = "0.1.0"
+version = "0.1.1"
 
 [deps]
 Artifacts = "56f22d72-fd6d-98f1-02f0-08ddc0907c33"

src/PseudoPotentialData.jl

@@ -8,65 +8,6 @@ export PseudoFamily, pseudofile
 @compat public families
 @compat public family_identifiers
 
-struct PseudoFamily
-    identifier::String
-    # metadata
-    extension::String   # Filename expected as $(symbol).$(extension)
-    functional::String  # DFT functional keyword (or "" if unspecified)
-    version::VersionNumber
-    # TODO More things will probably follow
-    #    - Type of pseudisation (norm-conserving, PAW, ...)
-    #    - References to papers describing these pseudopotentials
-    #    - Elements available
-end
-
-"""
-Construction of a PseudoFamily from a `identifier` representing
-the pseudopotential family to use.
-"""
-function PseudoFamily(identifier::AbstractString)
-    artifact_file = find_artifacts_toml(@__FILE__)
-    @assert !isnothing(artifact_file)
-    meta = artifact_meta(identifier, artifact_file)
-    isnothing(meta) && throw(ArgumentError("Invalid pseudo identifier: $identifier"))
-    PseudoFamily(identifier,
-                 meta["extension"],
-                 meta["functional"],
-                 VersionNumber(meta["version"]))
-end
-
-Base.Broadcast.broadcastable(l::PseudoFamily) = Ref(l)
-
-
-"""Get the list of available pseudopotential family identifiers."""
-function family_identifiers()
-    artifact_file = find_artifacts_toml(@__FILE__)
-    @assert !isnothing(artifact_file)
-    collect(keys(TOML.parsefile(artifact_file)))
-end
-
-"""The list of all known pseudopotential families."""
-const families = map(PseudoFamily, family_identifiers())
-
-
-"""
-Return the directory containing the pseudo files.
-This downloads the artifact if necessary.
-"""
-artifact_directory(family::PseudoFamily) = (@artifact_str "$(family.identifier)")
-
-"""
-Get the full path to the file containing the pseudopotential information
-for a particular element and a particular pseudopotential `family`.
-The family can be specified as an identifier or an object.
-"""
-function pseudofile(family::PseudoFamily, element::Symbol)
-    file = joinpath(artifact_directory(family), "$(element)." * family.extension)
-    isfile(file) || throw(KeyError(element))
-    file
-end
-function pseudofile(family::AbstractString, element::Symbol)
-    pseudofile(PseudoFamily(family), element)
-end
+include("pseudofamily.jl")
 
 end

src/pseudofamily.jl

@@ -0,0 +1,61 @@
+struct PseudoFamily
+    identifier::String
+    # metadata
+    extension::String   # Filename expected as $(symbol).$(extension)
+    functional::String  # DFT functional keyword (or "" if unspecified)
+    version::VersionNumber
+    # TODO More things will probably follow
+    #    - Type of pseudisation (norm-conserving, PAW, ...)
+    #    - References to papers describing these pseudopotentials
+    #    - Elements available
+end
+
+"""
+Construction of a PseudoFamily from a `identifier` representing
+the pseudopotential family to use.
+"""
+function PseudoFamily(identifier::AbstractString)
+    artifact_file = find_artifacts_toml(@__FILE__)
+    @assert !isnothing(artifact_file)
+    meta = artifact_meta(identifier, artifact_file)
+    isnothing(meta) && throw(ArgumentError("Invalid pseudo identifier: $identifier"))
+    PseudoFamily(identifier,
+                 meta["extension"],
+                 meta["functional"],
+                 VersionNumber(meta["version"]))
+end
+
+Base.Broadcast.broadcastable(l::PseudoFamily) = Ref(l)
+Base.getindex(family::PseudoFamily, element::Symbol) = pseudofile(family, element)
+
+
+"""Get the list of available pseudopotential family identifiers."""
+function family_identifiers()
+    artifact_file = find_artifacts_toml(@__FILE__)
+    @assert !isnothing(artifact_file)
+    collect(keys(TOML.parsefile(artifact_file)))
+end
+
+"""The list of all known pseudopotential families."""
+const families = map(PseudoFamily, family_identifiers())
+
+
+"""
+Return the directory containing the pseudo files.
+This downloads the artifact if necessary.
+"""
+artifact_directory(family::PseudoFamily) = (@artifact_str "$(family.identifier)")
+
+"""
+Get the full path to the file containing the pseudopotential information
+for a particular element and a particular pseudopotential `family`.
+The family can be specified as an identifier or an object.
+"""
+function pseudofile(family::PseudoFamily, element::Symbol)
+    file = joinpath(artifact_directory(family), "$(element)." * family.extension)
+    isfile(file) || throw(KeyError(element))
+    file
+end
+function pseudofile(family::AbstractString, element::Symbol)
+    pseudofile(PseudoFamily(family), element)
+end

test/runtests.jl

@@ -13,11 +13,13 @@ using Test
         file = pseudofile("pd_nc_sr_lda_stringent_0.4.1_upf", :Si)
         @test basename(file) == "Si.upf"
         @test file == pseudofile(family, :Si)
+        @test file == family[:Si]
 
         files = pseudofile.(family, [:Si, :Si])
         @test all(isequal(file), files)
 
         @test_throws KeyError pseudofile(family, :Uun)
+        @test_throws KeyError family[:Uun]
         @test_throws KeyError pseudofile(identifier, :Uub)
     end