From 905a7a24ac3264b0ffabee6ecaadc8d5e7ca5fe1 Mon Sep 17 00:00:00 2001
From: Alexander Spears <39826690+Alexsp32@users.noreply.github.com>
Date: Thu, 18 Sep 2025 14:35:41 +0200
Subject: [PATCH 1/3] =?UTF-8?q?=F0=9F=91=BDUpdate=20bounding=5Fbox=20to=20?=
 =?UTF-8?q?cell=5Fvectors?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 ext_tests/newkernels/newkernels.jl | 2 +-
 src/analysis/potential_analysis.jl | 4 ++--
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/ext_tests/newkernels/newkernels.jl b/ext_tests/newkernels/newkernels.jl
index 1beab92d..803430a5 100644
--- a/ext_tests/newkernels/newkernels.jl
+++ b/ext_tests/newkernels/newkernels.jl
@@ -75,7 +75,7 @@ function rand_AlTi(nrep, rattle)
    particles = map( enumerate(at) ) do (i, atom)
       (rand() < 0.5) ? AtomsBase.Atom(22, position(atom)) : atom
    end
-   return FlexibleSystem(particles, bounding_box(at), boundary_conditions(at))      
+   return FlexibleSystem(particles, cell_vectors(at), boundary_conditions(at))      
 end
 
 
diff --git a/src/analysis/potential_analysis.jl b/src/analysis/potential_analysis.jl
index fbb7453b..21cbd78f 100644
--- a/src/analysis/potential_analysis.jl
+++ b/src/analysis/potential_analysis.jl
@@ -181,7 +181,7 @@ function decohesion_curve(at0, pot;
    E0 = potential_energy(at0, pot) / length(at0)
 
    atref = at0 * ntuple(i -> (i == dim ? mult : 1), 3) # (mult, 1, 1) if dim == 1
-   Cref = deepcopy(bounding_box(atref)) 
+   Cref = deepcopy(cell_vectors(atref)) 
    Xref = deepcopy(position(atref, :))
 
    if aa == :auto 
@@ -194,7 +194,7 @@ function decohesion_curve(at0, pot;
 
    function decoh_energy(_a_)
       C = [ deepcopy(Cref)... ]; C[dim] *= (1+_a_)
-      at = AbstractSystem(atref; bounding_box = tuple(C...))
+      at = AbstractSystem(atref; cell_vectors = tuple(C...))
       return potential_energy(at, pot) - length(at) * E0
    end
 

From 80b91396a05f27830b786f12c7acb7309f60c85f Mon Sep 17 00:00:00 2001
From: Alexander Spears <39826690+Alexsp32@users.noreply.github.com>
Date: Thu, 18 Sep 2025 14:36:04 +0200
Subject: [PATCH 2/3] =?UTF-8?q?=E2=AC=86=EF=B8=8F=20Support=20AtomsBase=20?=
 =?UTF-8?q?v0.5?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 Project.toml | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/Project.toml b/Project.toml
index f508a914..bdd95b36 100644
--- a/Project.toml
+++ b/Project.toml
@@ -1,6 +1,6 @@
 name = "ACEpotentials"
 uuid = "3b96b61c-0fcc-4693-95ed-1ef9f35fcc53"
-version = "0.8.6"
+version = "0.8.7"
 
 [deps]
 ACEfit = "ad31a8ef-59f5-4a01-b543-a85c2f73e95c"
@@ -50,14 +50,14 @@ Zygote = "e88e6eb3-aa80-5325-afca-941959d7151f"
 
 [compat]
 ACEfit = "0.2.2"
-AtomsBase = "0.4.1"
+AtomsBase = "0.5"
 AtomsBuilder = "0.2.0"
 AtomsCalculators = "0.2"
 AtomsCalculatorsUtilities = "0.1"
 Bumper = "0.6" 
 ChunkSplitters = "3.0"
 EquivariantModels = "0.0.5"
-ExtXYZ = "0.2.0"
+ExtXYZ = "0.2"
 Interpolations = "0.15"
 PrettyTables = "1.3, 2.0"
 Reexport = "1"

From 958dac042396240813b8a0814d5ca26457e1eefb Mon Sep 17 00:00:00 2001
From: Christoph Ortner <christophortner0@gmail.com>
Date: Fri, 3 Oct 2025 14:56:12 -0700
Subject: [PATCH 3/3] bump v0.9.1

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

diff --git a/Project.toml b/Project.toml
index 30293815..98e433c1 100644
--- a/Project.toml
+++ b/Project.toml
@@ -1,6 +1,6 @@
 name = "ACEpotentials"
 uuid = "3b96b61c-0fcc-4693-95ed-1ef9f35fcc53"
-version = "0.9.0" 
+version = "0.9.1" 
 
 [deps]
 ACEfit = "ad31a8ef-59f5-4a01-b543-a85c2f73e95c"
@@ -71,7 +71,7 @@ Polynomials4ML = "0.3"
 Zygote = "0.6"
 julia = "1.10, 1.11"
 SparseArrays = "1.10"
-NamedTupleTools = "0.14"
+NamedTupleTools = "0.13, 0.14"
 SpheriCart = "0.1"
 
 [extras]