Also parse symbolic principal quantum numbers from strings

JuliaAtoms · May 30, 2024 · 23fa891 · 23fa891
1 parent 16eb445
commit 23fa891
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Showing 3 changed files with 4 additions and 2 deletions.
diff --git a/src/orbitals.jl b/src/orbitals.jl
@@ -253,7 +253,7 @@ function parse_orbital_ℓ(m::RegexMatch,i=2)
 end
 
 function Base.parse(::Type{<:Orbital}, orb_str)
-    m = match(r"^([0-9]+|.)([a-z]|\[[0-9]+\])$", orb_str)
+    m = match(r"^([0-9]+|.|\[.+\])([a-z]|\[[0-9]+\])$", orb_str)
     isnothing(m) && throw(ArgumentError("Invalid orbital string: $(orb_str)"))
     n = parse_orbital_n(m)
     ℓ = parse_orbital_ℓ(m)

diff --git a/src/relativistic_orbitals.jl b/src/relativistic_orbitals.jl
@@ -211,7 +211,7 @@ end
 # * Orbital construction from strings
 
 function Base.parse(::Type{<:RelativisticOrbital}, orb_str)
-    m = match(r"^([0-9]+|.)([a-z]|\[[0-9]+\])([-]{0,1})$", orb_str)
+    m = match(r"^([0-9]+|.|\[.+\])([a-z]|\[[0-9]+\])([-]{0,1})$", orb_str)
     isnothing(m) && throw(ArgumentError("Invalid orbital string: $(orb_str)"))
     n = parse_orbital_n(m)
     ℓ = parse_orbital_ℓ(m)

diff --git a/test/orbitals.jl b/test/orbitals.jl
@@ -66,6 +66,8 @@ using Random
         @test parse(Orbital, "1s") == Orbital(1, 0)
         @test parse(Orbital{Int}, "1s") == Orbital(1, 0)
         @test parse(Orbital{Symbol}, "ks") == Orbital(:k, 0)
+        @test parse(Orbital, "[abc]s") == Orbital(Symbol("[abc]"), 0)
+        @test parse(RelativisticOrbital, "[abc]p") == RelativisticOrbital(Symbol("[abc]"), 1, 3/2)
 
         @test ro"1s"   == RelativisticOrbital(1, -1) # κ=-1 => s orbital
         @test ro"2p-"  == RelativisticOrbital(2,  1, half(1))