From bb3b067fc23baa7f5179c4ec81e4734bff921673 Mon Sep 17 00:00:00 2001
From: harryswift01 <harry.swift@stfc.ac.uk>
Date: Tue, 2 Dec 2025 15:09:02 +0000
Subject: [PATCH 1/2] convert pinned dependency versions to ranges within
 `pyproject.toml`

---
 pyproject.toml | 46 +++++++++++++++++++++++-----------------------
 1 file changed, 23 insertions(+), 23 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index 3b0db9f..2af88a1 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -38,16 +38,16 @@ classifiers = [
 keywords = ["entropy", "macromolecular systems", "MD simulation"]
 requires-python = ">=3.11"
 dependencies = [
-    "numpy==2.3.5",
-    "mdanalysis==2.10.0",
-    "pandas==2.3.3",
-    "psutil==7.1.3",
-    "PyYAML==6.0.3",
-    "python-json-logger==4.0.0",
-    "rich==14.2.0",
-    "art==6.5",
-    "waterEntropy==1.2.3",
-    "requests==2.32.5",
+    "numpy>=2.3,<3.0",
+    "mdanalysis>=2.10,<3.0",
+    "pandas>=2.3,<3.0",
+    "psutil>=7.1,<8.0",
+    "PyYAML>=6.0,<7.0",
+    "python-json-logger>=4.0,<5.0",
+    "rich>=14.2,<15.0",
+    "art>=6.5,<7.0",
+    "waterEntropy>=1.2,<2.0",
+    "requests>=2.32,<3.0",
 ]
 
 [project.urls]
@@ -57,24 +57,24 @@ Documentation = "https://codeentropy.readthedocs.io"
 
 [project.optional-dependencies]
 testing = [
-    "pytest==9.0.1",
-    "pytest-cov==7.0.0",
-    "pytest-sugar==1.1.1"
+    "pytest>=9.0,<10.0",
+    "pytest-cov>=7.0,<8.0",
+    "pytest-sugar>=1.1,<2.0"
 ]
 
 pre-commit = [
-    "pre-commit==4.5.0",
-    "pylint==4.0.4"
+    "pre-commit>=4.5,<5.0",
+    "pylint>=4.0,<5.0"
 ]
 docs = [
-    "sphinx",
-    "nbsphinx",
-    "sphinx_rtd_theme",
-    "sphinxcontrib-contentui",
-    "sphinxcontrib-details-directive",
-    "sphinx_copybutton",
-    "furo",
-    "markupsafe==3.0.3"
+    "sphinx>=7.0,<8.0",
+    "nbsphinx>=0.9,<1.0",
+    "sphinx_rtd_theme>=2.0,<3.0",
+    "sphinxcontrib-contentui>=1.0,<2.0",
+    "sphinxcontrib-details-directive>=0.1,<1.0",
+    "sphinx_copybutton>=0.5,<1.0",
+    "furo>=2025.0,<2026.0",
+    "markupsafe>=3.0,<4.0"
 ]
 
 [project.scripts]

From 7a0f1ad2b8450e3353e13f468a59d3bbffe15274 Mon Sep 17 00:00:00 2001
From: harryswift01 <harry.swift@stfc.ac.uk>
Date: Tue, 2 Dec 2025 15:27:05 +0000
Subject: [PATCH 2/2] update `sphinxcontrib-contentui` dependency to valid
 range within `pyproject.toml`

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

diff --git a/pyproject.toml b/pyproject.toml
index 2af88a1..7613453 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -70,7 +70,7 @@ docs = [
     "sphinx>=7.0,<8.0",
     "nbsphinx>=0.9,<1.0",
     "sphinx_rtd_theme>=2.0,<3.0",
-    "sphinxcontrib-contentui>=1.0,<2.0",
+    "sphinxcontrib-contentui>=0.2,<1.0",
     "sphinxcontrib-details-directive>=0.1,<1.0",
     "sphinx_copybutton>=0.5,<1.0",
     "furo>=2025.0,<2026.0",