From 4a67806b601f5e4cb0168a56fd463a0ad6583f80 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Stefanos=20Carlstr=C3=B6m?= <stefanos.carlstrom@gmail.com>
Date: Tue, 19 Dec 2023 09:46:43 +0100
Subject: [PATCH 1/3] Sort spin-orbitals by spatial orbitals, then by
 projections

---
 src/spin_orbitals.jl | 15 ++++++++++++---
 1 file changed, 12 insertions(+), 3 deletions(-)

diff --git a/src/spin_orbitals.jl b/src/spin_orbitals.jl
index 56723c7..7f22ba8 100644
--- a/src/spin_orbitals.jl
+++ b/src/spin_orbitals.jl
@@ -71,9 +71,6 @@ end
 
 degeneracy(::SpinOrbital) = 1
 
-# We cannot order spin-orbitals of differing orbital types
-Base.isless(a::SpinOrbital{O,M}, b::SpinOrbital{O,N}) where {O<:AbstractOrbital,M,N} = false
-
 function Base.isless(a::SpinOrbital{<:O,M}, b::SpinOrbital{<:O,M}) where {O,M}
     a.orb < b.orb && return true
     a.orb > b.orb && return false
@@ -86,6 +83,18 @@ function Base.isless(a::SpinOrbital{<:O,M}, b::SpinOrbital{<:O,M}) where {O,M}
     return false
 end
 
+function Base.isless(a::SpinOrbital{O,M}, b::SpinOrbital{O,M}) where {O,M}
+    a.orb < b.orb && return true
+    a.orb > b.orb && return false
+
+    for (ma,mb) in zip(a.m,b.m)
+        ma < mb && return true
+        ma > mb && return false
+    end
+    # All projections were equal
+    return false
+end
+
 function Base.isless(a::SpinOrbital{<:Orbital}, b::SpinOrbital{<:Orbital})
     a.orb < b.orb && return true
     a.orb > b.orb && return false

From 35bac711912d82ee8d5dcbeb95f0d5fe98ef1799 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Stefanos=20Carlstr=C3=B6m?= <stefanos.carlstrom@gmail.com>
Date: Mon, 22 Jan 2024 16:16:23 +0100
Subject: [PATCH 2/3] Also parse symbolic principal quantum numbers from
 strings

---
 src/orbitals.jl              | 2 +-
 src/relativistic_orbitals.jl | 2 +-
 test/orbitals.jl             | 2 ++
 3 files changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/orbitals.jl b/src/orbitals.jl
index ef26fe6..7688eeb 100644
--- 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
index e28ec6e..cba498e 100644
--- 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
index 396eb3b..3282a67 100644
--- 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))

From 201084930f5e21e06fdd84b3bee7bc6ed9940fc6 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Stefanos=20Carlstr=C3=B6m?= <stefanos.carlstrom@gmail.com>
Date: Tue, 16 Jul 2024 14:18:05 +0200
Subject: [PATCH 3/3] Reintroduced compatibility with BlockArrays 0.16

---
 Project.toml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/Project.toml b/Project.toml
index ad4d552..5c4cb0c 100644
--- a/Project.toml
+++ b/Project.toml
@@ -1,7 +1,7 @@
 name = "AtomicLevels"
 uuid = "10933b4c-d60f-11e8-1fc6-bd9035a249a1"
 authors = ["Stefanos Carlström <stefanos.carlstrom@gmail.com>"]
-version = "0.1.11"
+version = "0.1.12"
 
 [deps]
 BlockArrays = "8e7c35d0-a365-5155-bbbb-fb81a777f24e"
@@ -15,7 +15,7 @@ UnicodeFun = "1cfade01-22cf-5700-b092-accc4b62d6e1"
 WignerSymbols = "9f57e263-0b3d-5e2e-b1be-24f2bb48858b"
 
 [compat]
-BlockArrays = "1"
+BlockArrays = "0.16,1"
 BlockBandedMatrices = "0.8, 0.9, 0.10, 0.11, 0.12, 0.13"
 Combinatorics = "1"
 FillArrays = "1"