From 1195c8f4aad1715277992840d287742498b633ac Mon Sep 17 00:00:00 2001
From: Valerij Talagayev <82884038+talagayev@users.noreply.github.com>
Date: Sun, 18 Aug 2024 19:14:35 +0200
Subject: [PATCH 1/7] Update environment.yml

---
 environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/environment.yml b/environment.yml
index a4459b39..0bce1203 100644
--- a/environment.yml
+++ b/environment.yml
@@ -10,7 +10,7 @@ dependencies:
   - versioningit~=2.0
   - pytest>=6.1.2
   - pytest-runner
-  - numpy=1.23.4
+  - numpy=1.26.4
   - plip=2.3.0
   - requests>=2.28.1
   - rdkit>=2022.03.5

From 6c749111d729e86a9ff07c97b1030d029978f85a Mon Sep 17 00:00:00 2001
From: Valerij Talagayev <82884038+talagayev@users.noreply.github.com>
Date: Sun, 18 Aug 2024 19:14:51 +0200
Subject: [PATCH 2/7] Update environment.yml

---
 environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/environment.yml b/environment.yml
index 0bce1203..b2c0631c 100644
--- a/environment.yml
+++ b/environment.yml
@@ -20,7 +20,7 @@ dependencies:
   - openmmforcefields=0.11.2
   - cudatoolkit>=11.7.0
   - cuda-python>=11.7.1
-  - MDAnalysis>=2.3.0
+  - mdanalysis>=2.3.0
   - pytest-shutil>=1.7.0
   - flask>=2.2.2
   - cairosvg=2.7.1

From c253b24319e25fccdf4b29840efed4a890629874 Mon Sep 17 00:00:00 2001
From: Valerij Talagayev <82884038+talagayev@users.noreply.github.com>
Date: Sun, 18 Aug 2024 19:48:20 +0200
Subject: [PATCH 3/7] Update pyproject.toml

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

diff --git a/pyproject.toml b/pyproject.toml
index 8b7fa958..0ad6fc56 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -18,7 +18,7 @@ classifiers = [
     "License :: OSI Approved :: MIT License",
     "Programming Language :: Python :: 3",
 ]
-requires-python = ">=3.8"
+requires-python = ">=3.10"
 # Declare any run-time dependencies that should be installed with the package.
 dependencies = [
 

From 58dd9a5a15da7793c6f33b53a1247c3a396df866 Mon Sep 17 00:00:00 2001
From: Valerij Talagayev <82884038+talagayev@users.noreply.github.com>
Date: Sun, 18 Aug 2024 19:51:24 +0200
Subject: [PATCH 4/7] Update pyproject.toml

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

diff --git a/pyproject.toml b/pyproject.toml
index 0ad6fc56..a1d548af 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,5 +1,5 @@
 [build-system]
-requires = ["setuptools>=61.0", "versioningit~=2.0"]
+requires = ["setuptools>=61.0", "versioningit"]
 build-backend = "setuptools.build_meta"
 
 # Self-descriptive entries which should always be present

From d80522803fa682f60f822251bb7968ff13745e9f Mon Sep 17 00:00:00 2001
From: Valerij Talagayev <82884038+talagayev@users.noreply.github.com>
Date: Sun, 18 Aug 2024 20:02:04 +0200
Subject: [PATCH 5/7] Update requirements.txt

---
 requirements.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/requirements.txt b/requirements.txt
index ccd68ef8..70c5abb6 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -1,4 +1,4 @@
-numpy=1.23.4
+numpy=1.26.4
 plip=2.3.0
 requests>=2.28.1
 rdkit>=2022.03.5

From 5edb12649b90754aa658be8e659ae6433b88576b Mon Sep 17 00:00:00 2001
From: Valerij Talagayev <82884038+talagayev@users.noreply.github.com>
Date: Sun, 18 Aug 2024 20:03:28 +0200
Subject: [PATCH 6/7] Update environment.yml

adjusted openff-toolkit version
---
 environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/environment.yml b/environment.yml
index b2c0631c..cadb22ce 100644
--- a/environment.yml
+++ b/environment.yml
@@ -16,7 +16,7 @@ dependencies:
   - rdkit>=2022.03.5
   - mdtraj=1.9.7
   - pdbfixer=1.8.1
-  - openff-toolkit=0.11.1
+  - openff-toolkit=0.16.0
   - openmmforcefields=0.11.2
   - cudatoolkit>=11.7.0
   - cuda-python>=11.7.1

From e609746ca8e939ba20b78bb82dd5a310ec52567e Mon Sep 17 00:00:00 2001
From: Valerij Talagayev <82884038+talagayev@users.noreply.github.com>
Date: Sun, 18 Aug 2024 20:03:49 +0200
Subject: [PATCH 7/7] Update requirements.txt

adjusted openff-toolkit version
---
 requirements.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/requirements.txt b/requirements.txt
index 70c5abb6..f1aa420e 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -4,7 +4,7 @@ requests>=2.28.1
 rdkit>=2022.03.5
 mdtraj=1.9.7
 pdbfixer=1.8.1
-openff-toolkit=0.11.1
+openff-toolkit=0.16.0
 openmmforcefields=0.11.2
 cudatoolkit>=11.7.0
 cuda-python>=11.7.1