From eb082085d4cec43210443b027a64bac57ac79c0a Mon Sep 17 00:00:00 2001
From: Leandro Martinez <lmartine@unicamp.br>
Date: Fri, 31 Jan 2025 17:02:56 -0300
Subject: [PATCH 01/12] add AllocTest module and adapt tests to it

---
 src/Box.jl            | 11 ++++++-----
 src/CellOperations.jl |  5 +++--
 src/ParticleSystem.jl | 29 +++++++++++++++--------------
 src/neighborlists.jl  | 27 ++++++++++++++-------------
 test/runtests.jl      | 24 ++++++++++++++++++------
 5 files changed, 56 insertions(+), 40 deletions(-)

diff --git a/src/Box.jl b/src/Box.jl
index 1ff44e8f..7b817ea2 100644
--- a/src/Box.jl
+++ b/src/Box.jl
@@ -468,16 +468,17 @@ end
     @test list == Tuple{Int64,Int64,Float64}[]
 end
 
-@testitem "Stable Box update" begin
+@testitem "Stable Box update" setup=[AllocTest] begin
     using CellListMap
     using StaticArrays
     using BenchmarkTools
     using LinearAlgebra: diag
+    using .AllocTest: Allocs
 
     # update with tuples
     box = Box([1, 1, 1], 0.1)
     a = @ballocated CellListMap.update_box($box; unitcell=(2, 2, 2), cutoff=0.2) evals = 1 samples = 1
-    @test a == 0
+    @test a == Allocs(0)
     new_box = CellListMap.update_box(box; unitcell=(2, 2, 2), cutoff=0.2)
     @test new_box.cutoff == 0.2
     @test new_box.input_unit_cell.matrix == [2 0 0; 0 2 0; 0 0 2]
@@ -485,7 +486,7 @@ end
     # update with SVector
     box = Box([1, 1, 1], 0.1)
     a = @ballocated CellListMap.update_box($box; unitcell=SVector(2, 2, 2), cutoff=0.2) evals = 1 samples = 1
-    @test a == 0
+    @test a == Allocs(0)
     new_box = CellListMap.update_box(box; unitcell=(2, 2, 2), cutoff=0.2)
     @test new_box.cutoff == 0.2
     @test new_box.input_unit_cell.matrix == [2 0 0; 0 2 0; 0 0 2]
@@ -495,7 +496,7 @@ end
     box = Box(limits(x), 0.1)
     new_x = rand(SVector{3,Float64}, 1500)
     a = @ballocated CellListMap.update_box($box; unitcell=$(limits(new_x)), cutoff=0.2) evals = 1 samples = 1
-    @test a == 0
+    @test a == Allocs(0)
     new_box = CellListMap.update_box(box; unitcell=limits(new_x), cutoff=0.2)
     @test new_box.cutoff == 0.2
     @test diag(new_box.input_unit_cell.matrix) == limits(new_x).limits .+ 2.1 * 0.2
@@ -504,7 +505,7 @@ end
     box = Box([1 0 0; 0 1 0; 0 0 1], 0.1)
     new_matrix = SMatrix{3,3,Float64,9}(2, 0, 0, 0, 2, 0, 0, 0, 2)
     a = @ballocated CellListMap.update_box($box; unitcell=$new_matrix, cutoff=0.2) evals = 1 samples = 1
-    @test a == 0
+    @test a == Allocs(0)
     new_box = CellListMap.update_box(box; unitcell=new_matrix, cutoff=0.2)
     @test new_box.cutoff == 0.2
     @test new_box.input_unit_cell.matrix == [2 0 0; 0 2 0; 0 0 2]
diff --git a/src/CellOperations.jl b/src/CellOperations.jl
index a0a24e08..261cd84e 100644
--- a/src/CellOperations.jl
+++ b/src/CellOperations.jl
@@ -354,16 +354,17 @@ function _minmax(x::AbstractVector{<:AbstractVector})
     return SVector(xmin), SVector(xmax)
 end
 
-@testitem "_minmax" begin
+@testitem "_minmax" setup=[AllocTest] begin
     using BenchmarkTools
     using StaticArrays
     import CellListMap: _minmax
+    using .AllocTest: Allocs
     x = [[0.0, 0.5, 1.0], [0.5, 1.0, 0.0], [1.0, 0.0, 0.5]]
     @test _minmax(x) === (SVector(0.0, 0.0, 0.0), SVector(1.0, 1.0, 1.0))
     x = [SVector(0.0, 0.5, 1.0), SVector(0.5, 1.0, 0.0), SVector(1.0, 0.0, 0.5)]
     @test _minmax(x) === (SVector(0.0, 0.0, 0.0), SVector(1.0, 1.0, 1.0))
     a = @ballocated _minmax($x) evals = 1 samples = 1
-    @test a == 0
+    @test a == Allocs(0)
 end
 
 """
diff --git a/src/ParticleSystem.jl b/src/ParticleSystem.jl
index 46530ca9..0da28e40 100644
--- a/src/ParticleSystem.jl
+++ b/src/ParticleSystem.jl
@@ -757,23 +757,24 @@ function update_unitcell!(sys, unitcell)
     return sys
 end
 
-@testitem "update_unitcell!" begin
+@testitem "update_unitcell!" setup=[AllocTest] begin
     using BenchmarkTools
     using LinearAlgebra: diag
     using StaticArrays
     using CellListMap
+    using .AllocTest: Allocs
     x = rand(SVector{3,Float64}, 1000)
     sys1 = ParticleSystem(xpositions=x, unitcell=[1, 1, 1], cutoff=0.1, output=0.0)
     update_unitcell!(sys1, SVector(2, 2, 2))
     @test diag(sys1.unitcell) == [2, 2, 2]
     a = @ballocated update_unitcell!($sys1, SVector(2, 2, 2)) evals = 1 samples = 1
-    @test a == 0
+    @test a == Allocs(0)
     y = rand(SVector{3,Float64}, 1000)
     sys2 = ParticleSystem(xpositions=x, ypositions=y, unitcell=[1, 1, 1], cutoff=0.1, output=0.0)
     update_unitcell!(sys2, SVector(2, 2, 2))
     @test diag(sys2.unitcell) == [2, 2, 2]
     a = @ballocated update_unitcell!($sys2, SVector(2, 2, 2)) evals = 1 samples = 1
-    @test a == 0
+    @test a == Allocs(0)
     # Test throwing error on updating non-periodic unit cells
     sys = ParticleSystem(xpositions=x, cutoff=0.1, output=0.0)
     @test_throws ArgumentError update_unitcell!(sys, [1, 1, 1])
@@ -848,13 +849,13 @@ end
     update_cutoff!(sys1, 0.2)
     @test sys1.cutoff == 0.2
     a = @ballocated update_cutoff!($sys1, 0.1) evals = 1 samples = 1
-    @test a == 0
+    @test a == Allocs(0)
     y = rand(SVector{3,Float64}, 1000)
     sys2 = ParticleSystem(xpositions=x, ypositions=y, unitcell=[1, 1, 1], cutoff=0.1, output=0.0)
     update_cutoff!(sys2, 0.2)
     @test sys2.cutoff == 0.2
     a = @ballocated update_cutoff!($sys2, 0.1) evals = 1 samples = 1
-    @test a == 0
+    @test a == Allocs(0)
 
     # Update cutoff of non-periodic systems
     x = coor(readPDB(CellListMap.argon_pdb_file))
@@ -864,14 +865,14 @@ end
     update_cutoff!(sys1, 10.0)
     @test sys1.unitcell ≈ [39.83 0.0 0.0; 0.0 39.96 0.0; 0.0 0.0 39.99] atol = 1e-2
     a = @ballocated update_cutoff!($sys1, 8.0) evals = 1 samples = 1
-    @test a == 0
+    @test a == Allocs(0)
     sys2 = ParticleSystem(xpositions=x[1:50], ypositions=x[51:100], cutoff=8.0, output=0.0)
     @test unitcelltype(sys2) == NonPeriodicCell
     @test sys2.unitcell ≈ [35.63 0.0 0.0; 0.0 35.76 0.0; 0.0 0.0 35.79] atol = 1e-2
     update_cutoff!(sys2, 10.0)
     @test sys2.unitcell ≈ [39.83 0.0 0.0; 0.0 39.96 0.0; 0.0 0.0 39.99] atol = 1e-2
     a = @ballocated update_cutoff!($sys2, 8.0) evals = 1 samples = 1
-    @test a == 0
+    @test a == Allocs(0)
 end
 
 #
@@ -953,37 +954,37 @@ end
     x = rand(SVector{3,Float64}, 1000)
     sys = ParticleSystem(xpositions=x, unitcell=[1.0, 1.0, 1.0], cutoff=0.1, output=0.0, parallel=false)
     a = @ballocated CellListMap.UpdateParticleSystem!($sys) samples = 1 evals = 1
-    @test a == 0
+    @test a == Allocs(0)
     y = rand(SVector{3,Float64}, 1000)
     sys = ParticleSystem(xpositions=x, ypositions=y, unitcell=[1.0, 1.0, 1.0], cutoff=0.1, output=0.0, parallel=false)
     a = @ballocated CellListMap.UpdateParticleSystem!($sys) samples = 1 evals = 1
-    @test a == 0
+    @test a == Allocs(0)
 
     # Test construction with more general abstract vectors
     x = @view(x[1:500])
     sys = ParticleSystem(xpositions=x, unitcell=[1.0, 1.0, 1.0], cutoff=0.1, output=0.0, parallel=false)
     a = @ballocated CellListMap.UpdateParticleSystem!($sys) samples = 1 evals = 1
-    @test a == 0
+    @test a == Allocs(0)
     y = @view(y[1:500])
     sys = ParticleSystem(xpositions=x, ypositions=y, unitcell=[1.0, 1.0, 1.0], cutoff=0.1, output=0.0, parallel=false)
     a = @ballocated CellListMap.UpdateParticleSystem!($sys) samples = 1 evals = 1
-    @test a == 0
+    @test a == Allocs(0)
 
     # Update with matrices
     x = rand(3, 500)
     sys = ParticleSystem(xpositions=x, unitcell=[1.0, 1.0, 1.0], cutoff=0.1, output=0.0, parallel=false)
     a = @ballocated CellListMap.UpdateParticleSystem!($sys) samples = 1 evals = 1
-    @test a == 0
+    @test a == Allocs(0)
 
     # Update non-periodic system
     x = rand(SVector{3,Float64}, 1000)
     sys = ParticleSystem(xpositions=x, cutoff=0.1, output=0.0, parallel=false)
     a = @ballocated CellListMap.UpdateParticleSystem!($sys) samples = 1 evals = 1
-    @test a == 0
+    @test a == Allocs(0)
     y = rand(SVector{3,Float64}, 1000)
     sys = ParticleSystem(xpositions=x, ypositions=y, cutoff=0.1, output=0.0, parallel=false)
     a = @ballocated CellListMap.UpdateParticleSystem!($sys) samples = 1 evals = 1
-    @test a == 0
+    @test a == Allocs(0)
 
     # Throw error when trying to *not* update lists with autoswap on:
     sys = ParticleSystem(
diff --git a/src/neighborlists.jl b/src/neighborlists.jl
index 1a514223..178030a1 100644
--- a/src/neighborlists.jl
+++ b/src/neighborlists.jl
@@ -423,10 +423,11 @@ end
 
 end
 
-@testitem "Allocations" begin
+@testitem "Allocations" setup=[AllocTest] begin
     using CellListMap
     using StaticArrays
     using BenchmarkTools
+    using .AllocTest: Allocs
 
     #
     # Single set of particles
@@ -438,11 +439,11 @@ end
     neighborlist!(system)
     x = rand(SVector{3,Float64}, 10^3)
     allocs = @ballocated update!($system, $x) evals = 1 samples = 1
-    @test allocs == 0
+    @test allocs = Allocs(0)
     allocs = @ballocated update!($system, $x; cutoff=0.2) evals = 1 samples = 1
-    @test allocs == 0
+    @test allocs = Allocs(0)
     allocs = @ballocated neighborlist!($system) evals = 1 samples = 1
-    @test allocs == 0
+    @test allocs = Allocs(0)
 
     # Non-Periodic systems
     x = rand(SVector{3,Float64}, 10^3)
@@ -450,11 +451,11 @@ end
     neighborlist!(system)
     x = rand(SVector{3,Float64}, 10^3)
     allocs = @ballocated update!($system, $x) evals = 1 samples = 1
-    @test allocs == 0
+    @test allocs = Allocs(0)
     allocs = @ballocated update!($system, $x; cutoff=0.2) evals = 1 samples = 1
-    @test allocs == 0
+    @test allocs = Allocs(0)
     allocs = @ballocated neighborlist!($system) evals = 1 samples = 1
-    @test allocs == 0
+    @test allocs = Allocs(0)
 
     #
     # Two sets of particles
@@ -467,11 +468,11 @@ end
     x = rand(SVector{3,Float64}, 10^3)
     y = rand(SVector{3,Float64}, 10^3)
     allocs = @ballocated neighborlist!($system) evals = 1 samples = 1
-    @test allocs == 0
+    @test allocs = Allocs(0)
     allocs = @ballocated update!($system, $x, $y) evals = 1 samples = 1
-    @test allocs == 0
+    @test allocs = Allocs(0)
     allocs = @ballocated update!($system, $x, $y; cutoff=0.2) evals = 1 samples = 1
-    @test allocs == 0
+    @test allocs = Allocs(0)
 
     # Non-Periodic systems
     y = rand(SVector{3,Float64}, 10^3)
@@ -480,11 +481,11 @@ end
     x = rand(SVector{3,Float64}, 10^3)
     y = rand(SVector{3,Float64}, 10^3)
     allocs = @ballocated neighborlist!($system) evals = 1 samples = 1
-    @test allocs == 0
+    @test allocs = Allocs(0)
     allocs = @ballocated update!($system, $x, $y) evals = 1 samples = 1
-    @test allocs == 0
+    @test allocs = Allocs(0)
     allocs = @ballocated update!($system, $x, $y; cutoff=0.2) evals = 1 samples = 1
-    @test allocs == 0
+    @test allocs = Allocs(0)
 
 end
 
diff --git a/test/runtests.jl b/test/runtests.jl
index 16de7375..e1845b28 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -1,15 +1,27 @@
-using TestItemRunner: @run_package_tests, @testitem
+using TestItemRunner
+
+@testmodule AllocTest begin
+    # This module defines the Allocs struct and the comparison operators
+    # to conditionally compare the number of allocations based on the
+    # BUILD_IS_PRODUCTION_BUILD environment variable.
+    export Allocs
+    @kwdef struct Allocs
+        prodbuild::Bool = haskey(ENV, "BUILD_IS_PRODUCTION_BUILD") && ENV["BUILD_IS_PRODUCTION_BUILD"] == "true"
+        allocs::Int
+    end
+    Allocs(allocs::Int) = Allocs(; allocs)
+    import Base: ==, >, <
+    ==(a::Int, b::Allocs) = b.prodbuild ? a == b.allocs : true
+    <(a::Int, b::Allocs) = b.prodbuild ? a < b.allocs : true
+    ==(a::Allocs, b::Int) = a.prodbuild ? a.allocs == b : true
+    <(a::Allocs, b::Int) = a.prodbuild ? a.allocs < b : true
+end
 
 @testitem "Aqua.test_all" begin
     import Aqua
     Aqua.test_all(CellListMap)
 end
 
-#@testitem "Doctests" begin
-#    using Documenter
-#    doctest(CellListMap)
-#end
-
 @testitem "disjoint sets" begin
 
     using CellListMap

From b50fbeecf2f5673ead9bf454323f6191510bd992 Mon Sep 17 00:00:00 2001
From: Leandro Martinez <lmartine@unicamp.br>
Date: Fri, 31 Jan 2025 17:09:51 -0300
Subject: [PATCH 02/12] update CI to not run coverage in general

---
 .github/workflows/ci.yml | 38 ++++++++++++++++++++++++++++++++++++++
 1 file changed, 38 insertions(+)

diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
index 5d532072..20943e8b 100644
--- a/.github/workflows/ci.yml
+++ b/.github/workflows/ci.yml
@@ -22,6 +22,42 @@ jobs:
         exclude:
           - version: '1.6'
             os: macOS-latest
+        build_is_production_build:
+          - true
+    steps:
+      - uses: actions/checkout@v4
+      - uses: julia-actions/setup-julia@v2
+        with:
+          version: ${{ matrix.version }}
+      - uses: actions/cache@v3
+        env:
+          cache-name: cache-artifacts
+        with:
+          path: ~/.julia/artifacts
+          key: ${{ runner.os }}-test-${{ env.cache-name }}-${{ hashFiles('**/Project.toml') }}
+          restore-keys: |
+            ${{ runner.os }}-test-${{ env.cache-name }}-
+            ${{ runner.os }}-test-
+            ${{ runner.os }}-
+      - uses: julia-actions/julia-buildpkg@latest
+      - uses: julia-actions/julia-runtest@latest    
+        env:
+          BUILD_IS_PRODUCTION_BUILD: ${{ matrix.build_is_production_build }}
+        with:
+          coverage: false
+  tests-with-coverage:
+    name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        version:
+          - 'lts'
+          - 'pre'
+        os:
+          - ubuntu-latest
+        build_is_production_build:
+          - false
     steps:
       - uses: actions/checkout@v4
       - uses: julia-actions/setup-julia@v2
@@ -39,6 +75,8 @@ jobs:
             ${{ runner.os }}-
       - uses: julia-actions/julia-buildpkg@latest
       - uses: julia-actions/julia-runtest@latest
+        env:
+          BUILD_IS_PRODUCTION_BUILD: false
       - uses: julia-actions/julia-processcoverage@v1
       - uses: codecov/codecov-action@v4
         with: 

From 2548c0dfe647e64f6cd5205c79a30abca8e53a20 Mon Sep 17 00:00:00 2001
From: Leandro Martinez <lmartine@unicamp.br>
Date: Fri, 31 Jan 2025 17:15:32 -0300
Subject: [PATCH 03/12] update TestItemRunner compat

---
 Project.toml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/Project.toml b/Project.toml
index dc2114d6..157f37b5 100644
--- a/Project.toml
+++ b/Project.toml
@@ -36,7 +36,7 @@ Random = "1.6"
 Setfield = "0.7, 0.8, 0.9, 1"
 StaticArrays = "1.6"
 Test = "1.6"
-TestItemRunner = "0.2"
+TestItemRunner = "1"
 TestItems = "0.1, 1"
 Unitful = "1.19"
 julia = "1.6"

From b0e82fe3f8dd316b9acddaa80fb6a0afd378a927 Mon Sep 17 00:00:00 2001
From: Leandro Martinez <lmartine@unicamp.br>
Date: Fri, 31 Jan 2025 17:18:45 -0300
Subject: [PATCH 04/12] explicit import @testmodule

---
 src/CellListMap.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/CellListMap.jl b/src/CellListMap.jl
index dcdc58d3..45f77df5 100644
--- a/src/CellListMap.jl
+++ b/src/CellListMap.jl
@@ -1,7 +1,7 @@
 module CellListMap
 
 using DocStringExtensions: TYPEDEF, TYPEDFIELDS 
-using TestItems: @testitem
+using TestItems: @testitem, @testmodule
 using Compat: @compat
 using ProgressMeter: Progress, next!
 using Parameters: @unpack, @with_kw

From 51bd698ba1fd6fe7c20f03fbf998ca6782e5ef88 Mon Sep 17 00:00:00 2001
From: Leandro Martinez <lmartine@unicamp.br>
Date: Fri, 31 Jan 2025 17:24:08 -0300
Subject: [PATCH 05/12] move AllocTest module to package code

---
 src/testing.jl   | 17 +++++++++++++++++
 test/runtests.jl | 17 -----------------
 2 files changed, 17 insertions(+), 17 deletions(-)

diff --git a/src/testing.jl b/src/testing.jl
index 15ca59a2..75cd5b8c 100644
--- a/src/testing.jl
+++ b/src/testing.jl
@@ -1,3 +1,20 @@
+@testmodule AllocTest begin
+    # This module defines the Allocs struct and the comparison operators
+    # to conditionally compare the number of allocations based on the
+    # BUILD_IS_PRODUCTION_BUILD environment variable.
+    export Allocs
+    @kwdef struct Allocs
+        prodbuild::Bool = haskey(ENV, "BUILD_IS_PRODUCTION_BUILD") && ENV["BUILD_IS_PRODUCTION_BUILD"] == "true"
+        allocs::Int
+    end
+    Allocs(allocs::Int) = Allocs(; allocs)
+    import Base: ==, >, <
+    ==(a::Int, b::Allocs) = b.prodbuild ? a == b.allocs : true
+    <(a::Int, b::Allocs) = b.prodbuild ? a < b.allocs : true
+    ==(a::Allocs, b::Int) = a.prodbuild ? a.allocs == b : true
+    <(a::Allocs, b::Int) = a.prodbuild ? a.allocs < b : true
+end
+
 #=
     pathological_coordinates(N)
 
diff --git a/test/runtests.jl b/test/runtests.jl
index e1845b28..e5bf52d5 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -1,22 +1,5 @@
 using TestItemRunner
 
-@testmodule AllocTest begin
-    # This module defines the Allocs struct and the comparison operators
-    # to conditionally compare the number of allocations based on the
-    # BUILD_IS_PRODUCTION_BUILD environment variable.
-    export Allocs
-    @kwdef struct Allocs
-        prodbuild::Bool = haskey(ENV, "BUILD_IS_PRODUCTION_BUILD") && ENV["BUILD_IS_PRODUCTION_BUILD"] == "true"
-        allocs::Int
-    end
-    Allocs(allocs::Int) = Allocs(; allocs)
-    import Base: ==, >, <
-    ==(a::Int, b::Allocs) = b.prodbuild ? a == b.allocs : true
-    <(a::Int, b::Allocs) = b.prodbuild ? a < b.allocs : true
-    ==(a::Allocs, b::Int) = a.prodbuild ? a.allocs == b : true
-    <(a::Allocs, b::Int) = a.prodbuild ? a.allocs < b : true
-end
-
 @testitem "Aqua.test_all" begin
     import Aqua
     Aqua.test_all(CellListMap)

From a60720fd80876f95bd6fa02ad993d61ec72f896d Mon Sep 17 00:00:00 2001
From: Leandro Martinez <lmartine@unicamp.br>
Date: Fri, 31 Jan 2025 17:29:47 -0300
Subject: [PATCH 06/12] move test module to runtests.jl and load TestItems on
 tests

---
 Project.toml     |  3 ++-
 src/testing.jl   | 16 ----------------
 test/runtests.jl | 18 ++++++++++++++++++
 3 files changed, 20 insertions(+), 17 deletions(-)

diff --git a/Project.toml b/Project.toml
index 157f37b5..367e671e 100644
--- a/Project.toml
+++ b/Project.toml
@@ -53,6 +53,7 @@ PDBTools = "e29189f1-7114-4dbd-93d0-c5673a921a58"
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 TestItemRunner = "f8b46487-2199-4994-9208-9a1283c18c0a"
 Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
+TestItems = "1c621080-faea-4a02-84b6-bbd5e436b8fe"
 
 [targets]
-test = ["Test", "TestItemRunner", "Chemfiles", "NearestNeighbors", "ForwardDiff", "Unitful", "Measurements", "BenchmarkTools", "Aqua", "Documenter", "PDBTools"]
+test = ["Test", "TestItemRunner", "Chemfiles", "NearestNeighbors", "ForwardDiff", "Unitful", "Measurements", "BenchmarkTools", "Aqua", "Documenter", "PDBTools", "TestItems"]
diff --git a/src/testing.jl b/src/testing.jl
index 75cd5b8c..a44ad1b0 100644
--- a/src/testing.jl
+++ b/src/testing.jl
@@ -1,19 +1,3 @@
-@testmodule AllocTest begin
-    # This module defines the Allocs struct and the comparison operators
-    # to conditionally compare the number of allocations based on the
-    # BUILD_IS_PRODUCTION_BUILD environment variable.
-    export Allocs
-    @kwdef struct Allocs
-        prodbuild::Bool = haskey(ENV, "BUILD_IS_PRODUCTION_BUILD") && ENV["BUILD_IS_PRODUCTION_BUILD"] == "true"
-        allocs::Int
-    end
-    Allocs(allocs::Int) = Allocs(; allocs)
-    import Base: ==, >, <
-    ==(a::Int, b::Allocs) = b.prodbuild ? a == b.allocs : true
-    <(a::Int, b::Allocs) = b.prodbuild ? a < b.allocs : true
-    ==(a::Allocs, b::Int) = a.prodbuild ? a.allocs == b : true
-    <(a::Allocs, b::Int) = a.prodbuild ? a.allocs < b : true
-end
 
 #=
     pathological_coordinates(N)
diff --git a/test/runtests.jl b/test/runtests.jl
index e5bf52d5..d4696e2a 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -1,4 +1,22 @@
 using TestItemRunner
+using TestItems
+
+@testmodule AllocTest begin
+    # This module defines the Allocs struct and the comparison operators
+    # to conditionally compare the number of allocations based on the
+    # BUILD_IS_PRODUCTION_BUILD environment variable.
+    export Allocs
+    @kwdef struct Allocs
+        prodbuild::Bool = haskey(ENV, "BUILD_IS_PRODUCTION_BUILD") && ENV["BUILD_IS_PRODUCTION_BUILD"] == "true"
+        allocs::Int
+    end
+    Allocs(allocs::Int) = Allocs(; allocs)
+    import Base: ==, >, <
+    ==(a::Int, b::Allocs) = b.prodbuild ? a == b.allocs : true
+    <(a::Int, b::Allocs) = b.prodbuild ? a < b.allocs : true
+    ==(a::Allocs, b::Int) = a.prodbuild ? a.allocs == b : true
+    <(a::Allocs, b::Int) = a.prodbuild ? a.allocs < b : true
+end
 
 @testitem "Aqua.test_all" begin
     import Aqua

From 2098d268abe343b00090bd82dedfc9dd175d0768 Mon Sep 17 00:00:00 2001
From: Leandro Martinez <lmartine@unicamp.br>
Date: Fri, 31 Jan 2025 17:35:16 -0300
Subject: [PATCH 07/12] update compat entry

---
 Project.toml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/Project.toml b/Project.toml
index 367e671e..d85b93c5 100644
--- a/Project.toml
+++ b/Project.toml
@@ -37,7 +37,7 @@ Setfield = "0.7, 0.8, 0.9, 1"
 StaticArrays = "1.6"
 Test = "1.6"
 TestItemRunner = "1"
-TestItems = "0.1, 1"
+TestItems = "1"
 Unitful = "1.19"
 julia = "1.6"
 

From 36e6b88c56135c6d21ff6a13b90f7918eb38a18c Mon Sep 17 00:00:00 2001
From: Leandro Martinez <lmartine@unicamp.br>
Date: Fri, 31 Jan 2025 20:47:30 -0300
Subject: [PATCH 08/12] fix tests

---
 src/ParticleSystem.jl |  6 ++++--
 src/neighborlists.jl  | 24 ++++++++++++------------
 2 files changed, 16 insertions(+), 14 deletions(-)

diff --git a/src/ParticleSystem.jl b/src/ParticleSystem.jl
index 0da28e40..90235356 100644
--- a/src/ParticleSystem.jl
+++ b/src/ParticleSystem.jl
@@ -839,11 +839,12 @@ function update_cutoff!(sys::ParticleSystem2, cutoff)
     return sys
 end
 
-@testitem "update_cutoff!" begin
+@testitem "update_cutoff!" setup=[AllocTest] begin
     using BenchmarkTools
     using StaticArrays
     using CellListMap
     using PDBTools
+    using .AllocTest: Allocs
     x = rand(SVector{3,Float64}, 1000)
     sys1 = ParticleSystem(xpositions=x, unitcell=[1, 1, 1], cutoff=0.1, output=0.0)
     update_cutoff!(sys1, 0.2)
@@ -947,10 +948,11 @@ function UpdateParticleSystem!(sys::ParticleSystem2, update_lists::Bool=true)
 end
 
 # this updates must be non-allocating in the serial case
-@testitem "UpdateParticleSystem!" begin
+@testitem "UpdateParticleSystem!" setup=[AllocTest] begin
     using BenchmarkTools
     using StaticArrays
     using CellListMap
+    using .AllocTest: Allocs
     x = rand(SVector{3,Float64}, 1000)
     sys = ParticleSystem(xpositions=x, unitcell=[1.0, 1.0, 1.0], cutoff=0.1, output=0.0, parallel=false)
     a = @ballocated CellListMap.UpdateParticleSystem!($sys) samples = 1 evals = 1
diff --git a/src/neighborlists.jl b/src/neighborlists.jl
index 178030a1..a7ab1a3b 100644
--- a/src/neighborlists.jl
+++ b/src/neighborlists.jl
@@ -439,11 +439,11 @@ end
     neighborlist!(system)
     x = rand(SVector{3,Float64}, 10^3)
     allocs = @ballocated update!($system, $x) evals = 1 samples = 1
-    @test allocs = Allocs(0)
+    @test allocs == Allocs(0)
     allocs = @ballocated update!($system, $x; cutoff=0.2) evals = 1 samples = 1
-    @test allocs = Allocs(0)
+    @test allocs == Allocs(0)
     allocs = @ballocated neighborlist!($system) evals = 1 samples = 1
-    @test allocs = Allocs(0)
+    @test allocs == Allocs(0)
 
     # Non-Periodic systems
     x = rand(SVector{3,Float64}, 10^3)
@@ -451,11 +451,11 @@ end
     neighborlist!(system)
     x = rand(SVector{3,Float64}, 10^3)
     allocs = @ballocated update!($system, $x) evals = 1 samples = 1
-    @test allocs = Allocs(0)
+    @test allocs == Allocs(0)
     allocs = @ballocated update!($system, $x; cutoff=0.2) evals = 1 samples = 1
-    @test allocs = Allocs(0)
+    @test allocs == Allocs(0)
     allocs = @ballocated neighborlist!($system) evals = 1 samples = 1
-    @test allocs = Allocs(0)
+    @test allocs == Allocs(0)
 
     #
     # Two sets of particles
@@ -468,11 +468,11 @@ end
     x = rand(SVector{3,Float64}, 10^3)
     y = rand(SVector{3,Float64}, 10^3)
     allocs = @ballocated neighborlist!($system) evals = 1 samples = 1
-    @test allocs = Allocs(0)
+    @test allocs == Allocs(0)
     allocs = @ballocated update!($system, $x, $y) evals = 1 samples = 1
-    @test allocs = Allocs(0)
+    @test allocs == Allocs(0)
     allocs = @ballocated update!($system, $x, $y; cutoff=0.2) evals = 1 samples = 1
-    @test allocs = Allocs(0)
+    @test allocs == Allocs(0)
 
     # Non-Periodic systems
     y = rand(SVector{3,Float64}, 10^3)
@@ -481,11 +481,11 @@ end
     x = rand(SVector{3,Float64}, 10^3)
     y = rand(SVector{3,Float64}, 10^3)
     allocs = @ballocated neighborlist!($system) evals = 1 samples = 1
-    @test allocs = Allocs(0)
+    @test allocs == Allocs(0)
     allocs = @ballocated update!($system, $x, $y) evals = 1 samples = 1
-    @test allocs = Allocs(0)
+    @test allocs == Allocs(0)
     allocs = @ballocated update!($system, $x, $y; cutoff=0.2) evals = 1 samples = 1
-    @test allocs = Allocs(0)
+    @test allocs == Allocs(0)
 
 end
 

From ccf41f5984f7b3e19fcf54d1a00a4e804ccfa3bc Mon Sep 17 00:00:00 2001
From: Leandro Martinez <lmartine@unicamp.br>
Date: Fri, 31 Jan 2025 20:50:02 -0300
Subject: [PATCH 09/12] drop Julia 1.6 compatibility (set to 1.9)

---
 .github/workflows/ci.yml | 4 ++--
 Project.toml             | 8 ++++----
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
index 20943e8b..dc458945 100644
--- a/.github/workflows/ci.yml
+++ b/.github/workflows/ci.yml
@@ -12,7 +12,7 @@ jobs:
       fail-fast: false
       matrix:
         version:
-          - '1.6'
+          - '1.9'
           - 'lts'
           - 'pre'
         os:
@@ -20,7 +20,7 @@ jobs:
           - macOS-latest
           - windows-latest
         exclude:
-          - version: '1.6'
+          - version: '1.9'
             os: macOS-latest
         build_is_production_build:
           - true
diff --git a/Project.toml b/Project.toml
index d85b93c5..75c3f1ca 100644
--- a/Project.toml
+++ b/Project.toml
@@ -25,21 +25,21 @@ Compat = "4.14.0"
 DocStringExtensions = "0.9"
 Documenter = "1.2.1"
 ForwardDiff = "0.10.13"
-LinearAlgebra = "1.6"
+LinearAlgebra = "1.9"
 Measurements = "2.11"
 NearestNeighbors = "0.4.16"
 PDBTools = "1.1"
 Parameters = "0.12"
 PrecompileTools = "1"
 ProgressMeter = "1.6"
-Random = "1.6"
+Random = "1.9"
 Setfield = "0.7, 0.8, 0.9, 1"
 StaticArrays = "1.6"
-Test = "1.6"
+Test = "1.9"
 TestItemRunner = "1"
 TestItems = "1"
 Unitful = "1.19"
-julia = "1.6"
+julia = "1.9"
 
 [extras]
 Aqua = "4c88cf16-eb10-579e-8560-4a9242c79595"

From 1c1bd88b190f24c8bde57d7ebc48ac8462a98a36 Mon Sep 17 00:00:00 2001
From: Leandro Martinez <lmartine@unicamp.br>
Date: Fri, 31 Jan 2025 20:54:31 -0300
Subject: [PATCH 10/12] update readme and downgrade CI for 1.9 requirement

---
 .github/workflows/Downgrade.yml | 4 ++--
 README.md                       | 2 +-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/Downgrade.yml b/.github/workflows/Downgrade.yml
index 220149b8..c1b07e6e 100644
--- a/.github/workflows/Downgrade.yml
+++ b/.github/workflows/Downgrade.yml
@@ -16,8 +16,8 @@ jobs:
     strategy:
       matrix:
         version:
-          - '1.6'
-          - '^1.6'
+          - '1.9'
+          - '^1.9'
     steps:
       - uses: actions/checkout@v4
       - uses: julia-actions/setup-julia@v1
diff --git a/README.md b/README.md
index 5b98b96b..3c3f9872 100644
--- a/README.md
+++ b/README.md
@@ -27,7 +27,7 @@ USER GUIDE: <br>
 
 ## Installation
 
-Download and install Julia for your platform from [this http url](https://julialang.org/downloads/). Version 1.6 or greater is required.
+Download and install Julia for your platform from [this http url](https://julialang.org/downloads/). Version 1.9 or greater is required.
 
 Install it as usual for registered Julia packages:
 

From c35720e5d7864091e987728809a2bd63c99b0950 Mon Sep 17 00:00:00 2001
From: Leandro Martinez <lmartine@unicamp.br>
Date: Fri, 31 Jan 2025 21:04:28 -0300
Subject: [PATCH 11/12] update pdbtools compat entry

---
 Project.toml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/Project.toml b/Project.toml
index 75c3f1ca..4bbb3a1f 100644
--- a/Project.toml
+++ b/Project.toml
@@ -28,7 +28,7 @@ ForwardDiff = "0.10.13"
 LinearAlgebra = "1.9"
 Measurements = "2.11"
 NearestNeighbors = "0.4.16"
-PDBTools = "1.1"
+PDBTools = "2"
 Parameters = "0.12"
 PrecompileTools = "1"
 ProgressMeter = "1.6"

From 4d953388b894f8abca73d5b5fc43ccb8228413a8 Mon Sep 17 00:00:00 2001
From: Leandro Martinez <lmartine@unicamp.br>
Date: Fri, 31 Jan 2025 21:11:58 -0300
Subject: [PATCH 12/12] increase precompiletools compat requirement

---
 Project.toml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/Project.toml b/Project.toml
index 4bbb3a1f..c91c1369 100644
--- a/Project.toml
+++ b/Project.toml
@@ -30,7 +30,7 @@ Measurements = "2.11"
 NearestNeighbors = "0.4.16"
 PDBTools = "2"
 Parameters = "0.12"
-PrecompileTools = "1"
+PrecompileTools = "1.2.1"
 ProgressMeter = "1.6"
 Random = "1.9"
 Setfield = "0.7, 0.8, 0.9, 1"