From c98d530b5750881d2872f9b6417f8c0331964172 Mon Sep 17 00:00:00 2001
From: Jackson Burns <33505528+JacksonBurns@users.noreply.github.com>
Date: Wed, 11 Oct 2023 10:33:33 -0400
Subject: [PATCH 1/3] Update requirements.txt to avoid pyyaml 3.12 incompatible
 versions

---
 requirements.txt | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/requirements.txt b/requirements.txt
index bdb42f2..c652e1b 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -6,7 +6,8 @@ numpy
 multiprocess>=0.70
 scikit_learn_extra
 pandas
-PyYAML>=5
+# force pyyaml away from specific versions: https://github.com/yaml/pyyaml/issues/724
+pyyaml!=6.0.0,!=5.4.0,!=5.4.1,<7
 scikit_learn
 rdkit
 psutil

From 55ce02af2b716ea3df8093f1def9b9fba55875f8 Mon Sep 17 00:00:00 2001
From: Jackson Burns <33505528+JacksonBurns@users.noreply.github.com>
Date: Wed, 11 Oct 2023 10:34:25 -0400
Subject: [PATCH 2/3] Update ci.yml to add py312

---
 .github/workflows/ci.yml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
index 3c0da65..1edad0e 100644
--- a/.github/workflows/ci.yml
+++ b/.github/workflows/ci.yml
@@ -36,7 +36,7 @@ jobs:
     strategy:      
       fail-fast: false
       matrix:
-        python-version: ['3.8', '3.9', '3.10', '3.11']
+        python-version: ['3.8', '3.9', '3.10', '3.11', '3.12']
         os: [ubuntu-latest, windows-latest, macos-latest]
 
     runs-on: ${{ matrix.os }}
@@ -95,4 +95,4 @@ jobs:
         with:
           password: ${{ secrets.PYPI_API_TOKEN }}
           skip-existing: true
-          verbose: true
\ No newline at end of file
+          verbose: true

From 56ebe9fae274fca1ce0cc402eeef40152a66ca9a Mon Sep 17 00:00:00 2001
From: Jackson Burns <33505528+JacksonBurns@users.noreply.github.com>
Date: Wed, 11 Oct 2023 10:34:59 -0400
Subject: [PATCH 3/3] bump version for patch release

---
 aimsim/__init__.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/aimsim/__init__.py b/aimsim/__init__.py
index 03ed5ff..b8b9356 100644
--- a/aimsim/__init__.py
+++ b/aimsim/__init__.py
@@ -3,4 +3,4 @@
 from . import chemical_datastructures
 from . import utils
 
-__version__ = "2.1.0"
+__version__ = "2.1.1"