From c1a1255f4279c28df333b9218645d91af9533a1f Mon Sep 17 00:00:00 2001
From: Timotej Bernat <tibe3324@colorado.edu>
Date: Wed, 18 Dec 2024 21:35:31 -0700
Subject: [PATCH] Pinned numpy to be below 2.0.0 to avoid dependency conflicts

---
 devtools/conda-envs/release-build.yml | 21 ++++++++++-----------
 pyproject.toml                        |  2 +-
 2 files changed, 11 insertions(+), 12 deletions(-)

diff --git a/devtools/conda-envs/release-build.yml b/devtools/conda-envs/release-build.yml
index d53a646..8db5bfb 100644
--- a/devtools/conda-envs/release-build.yml
+++ b/devtools/conda-envs/release-build.yml
@@ -4,11 +4,11 @@ channels:
     - openeye
 dependencies:
     # Basic Python dependencies
-    - python ==3.11.0
+    - python==3.11.0
     - pip
     - jupyterlab
 
-    # Testing
+    # Unit testing
     - pytest
     - pytest-cov
     - codecov
@@ -18,9 +18,8 @@ dependencies:
     - sphinx_rtd_theme
 
     # Numerical libraries
-    - numpy
+    - numpy<2.0.0 # big update in July 2024 which many packages don't support
     - pandas
-    - dgl >=1.0
     - networkx
     - anytree
   
@@ -39,18 +38,18 @@ dependencies:
     # Visualization
     - pillow
     - matplotlib
-    - ipywidgets ==8.0.4 # more recent versions don't work with Jupyter notebooks, for some reason
+    - ipywidgets==8.0.4 # more recent versions don't work with Jupyter notebooks, for some reason
     - py3Dmol
-    - nglview ==3.0.6
+    - nglview==3.0.6
 
     # OpenFF stack
-    - openff-toolkit ~=0.16
-    - openff-interchange >=0.3.28
-    - openff-nagl >= 0.4
-    - openff-nagl-models >= 0.3
+    - openff-toolkit~=0.16
+    - openff-interchange>=0.3.28
+    - openff-nagl>=0.4
+    - openff-nagl-models>=0.3
 
     # Chemical database queries
     - cirpy
     - pubchempy
     - pip:
-        - espaloma-charge ==0.0.8
\ No newline at end of file
+        - espaloma-charge>=0.0.8
\ No newline at end of file
diff --git a/pyproject.toml b/pyproject.toml
index 1571eb2..86b0072 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -22,7 +22,7 @@ requires-python = "==3.11"
 # Declare any run-time dependencies that should be installed with the package.
 dependencies = [
     "importlib-resources", # added to allow incorporation of `data` later on
-    "numpy",
+    "numpy<2.0.0",
     "scipy",
     "matplotlib",
     "pillow",