Merge pull request #261 from VlachosGroup/py312

Update requirements.txt to avoid pyyaml 3.12 incompatible versions

.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
+          verbose: true

aimsim/__init__.py

@@ -3,4 +3,4 @@
 from . import chemical_datastructures
 from . import utils
 
-__version__ = "2.1.0"
+__version__ = "2.1.1"

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