From 63a4fd67870eed0669b56cc8c13543ec5076750c Mon Sep 17 00:00:00 2001
From: cw-tan <chuinwei.tan@gmail.com>
Date: Tue, 28 Oct 2025 21:18:55 -0400
Subject: [PATCH 1/4] loosen numpy dependency

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

diff --git a/pyproject.toml b/pyproject.toml
index dcf548b1..850f35b6 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -28,7 +28,7 @@ classifiers = [
 requires-python = ">=3.12"
 dependencies = [
     "h5py>=3.12.1",
-    "numpy>=2",
+    "numpy>=1.26,<3",
     "tables>=3.10.2",
     "torch>=2",
     "tqdm>=4.67",

From 7aebd22fe210f2f0be1a72dc85e96eadd2aa5a74 Mon Sep 17 00:00:00 2001
From: cw-tan <chuinwei.tan@gmail.com>
Date: Tue, 28 Oct 2025 23:23:53 -0400
Subject: [PATCH 2/4] test full matrix of python 3.12-3.13 and highest-lowest
 resolutions

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

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index a1b57c44..73a7ac89 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -19,6 +19,8 @@ jobs:
         os: [ubuntu-latest, macos-14]
         version:
           - { python: '3.12', resolution: highest }
+          - { python: '3.12', resolution: lowest-direct }
+          - { python: '3.13', resolution: highest }
           - { python: '3.13', resolution: lowest-direct }
     runs-on: ${{ matrix.os }}
 
@@ -56,6 +58,8 @@ jobs:
         os: [ubuntu-latest, macos-14]
         version:
           - { python: '3.12', resolution: highest }
+          - { python: '3.12', resolution: lowest-direct }
+          - { python: '3.13', resolution: highest }
           - { python: '3.13', resolution: lowest-direct }
         model:
           - { name: fairchem, test_path: "tests/models/test_fairchem.py" }

From 6c485d9f32a175ba7266003cf8ff7cec2170362b Mon Sep 17 00:00:00 2001
From: cw-tan <chuinwei.tan@gmail.com>
Date: Wed, 29 Oct 2025 00:22:18 -0400
Subject: [PATCH 3/4] use numpy>2 for python 3.13 in CI

---
 .github/workflows/test.yml | 14 ++++++++++++--
 1 file changed, 12 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index 73a7ac89..b3c5ffe2 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -39,7 +39,12 @@ jobs:
       - name: Install torch_sim
         run: |
           uv pip install "torch>2" --index-url https://download.pytorch.org/whl/cpu --system
-          uv pip install -e ".[test]" --resolution=${{ matrix.version.resolution }} --system
+          # always use numpy>=2 with Python 3.13
+          if [ "${{ matrix.version.python }}" = "3.13" ]; then
+            uv pip install -e ".[test]" "numpy>=2" --resolution=${{ matrix.version.resolution }} --system
+          else
+            uv pip install -e ".[test]" --resolution=${{ matrix.version.resolution }} --system
+          fi
 
       - name: Run core tests
         run: |
@@ -120,7 +125,12 @@ jobs:
       - name: Install torch_sim with model dependencies
         if: ${{ matrix.model.name != 'fairchem-legacy' }}
         run: |
-          uv pip install -e ".[test,${{ matrix.model.name }}]" --resolution=${{ matrix.version.resolution }} --system
+          # always use numpy>=2 with Python 3.13
+          if [ "${{ matrix.version.python }}" = "3.13" ]; then
+            uv pip install -e ".[test,${{ matrix.model.name }}]" "numpy>=2" --resolution=${{ matrix.version.resolution }} --system
+          else
+            uv pip install -e ".[test,${{ matrix.model.name }}]" --resolution=${{ matrix.version.resolution }} --system
+          fi
 
       - name: Run ${{ matrix.model.test_path }} tests
         if: ${{ !contains(matrix.model.name, 'fairchem') || github.event.pull_request.head.repo.fork == false }}

From 145f40d47e38730f8cc40229b9370485e5092884 Mon Sep 17 00:00:00 2001
From: cw-tan <chuinwei.tan@gmail.com>
Date: Wed, 29 Oct 2025 00:00:36 -0400
Subject: [PATCH 4/4] exclude orb and fairchem-legacy from CI with python 3.13

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

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index b3c5ffe2..90e8efe5 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -81,8 +81,12 @@ jobs:
         exclude:
           - version: { python: '3.13', resolution: lowest-direct }
             model: { name: orb, test_path: "tests/models/test_orb.py" }
+          - version: { python: '3.13', resolution: highest }
+            model: { name: orb, test_path: "tests/models/test_orb.py" }
           - version: { python: '3.13', resolution: lowest-direct }
             model: { name: fairchem-legacy, test_path: "tests/models/test_fairchem_legacy.py" }
+          - version: { python: '3.13', resolution: highest }
+            model: { name: fairchem-legacy, test_path: "tests/models/test_fairchem_legacy.py" }
     runs-on: ${{ matrix.os }}
 
     steps: