Merge pull request #101 from wolberlab/numpy_upgrade

Numpy upgrade
wolberlab · Aug 18, 2024 · 619c003 · 619c003
2 parents 0903242 + e609746
commit 619c003
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Showing 3 changed files with 7 additions and 7 deletions.
diff --git a/environment.yml b/environment.yml
@@ -10,17 +10,17 @@ 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
   - 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
-  - MDAnalysis>=2.3.0
+  - mdanalysis>=2.3.0
   - pytest-shutil>=1.7.0
   - flask>=2.2.2
   - cairosvg=2.7.1

diff --git 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
@@ -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 = [
 

diff --git a/requirements.txt b/requirements.txt
@@ -1,10 +1,10 @@
-numpy=1.23.4
+numpy=1.26.4
 plip=2.3.0
 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