From d5be2144b88c00424e6dfcad7bc6f7d3f3cb7403 Mon Sep 17 00:00:00 2001
From: Luis Barroso-Luque <lbluque@users.noreply.github.com>
Date: Wed, 18 Sep 2024 16:07:23 -0700
Subject: [PATCH] update CI tests to py 3.12 (#858)

* update CI tests to py 3.12

* bump numpy to work with py 3.12

* bump numpy everywhere to work with py 3.12
---
 .github/workflows/build.yml              | 2 +-
 .github/workflows/build_docs.yml         | 2 +-
 .github/workflows/integration-test.yml   | 2 +-
 .github/workflows/lint.yml               | 2 +-
 .github/workflows/test.yml               | 4 ++--
 packages/env.cpu.yml                     | 2 +-
 packages/env.gpu.yml                     | 2 +-
 packages/fairchem-core/pyproject.toml    | 2 +-
 packages/fairchem-data-oc/pyproject.toml | 2 +-
 packages/requirements.txt                | 2 +-
 10 files changed, 11 insertions(+), 11 deletions(-)

diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
index 4ad573b0de..82ee5625dd 100644
--- a/.github/workflows/build.yml
+++ b/.github/workflows/build.yml
@@ -16,7 +16,7 @@ jobs:
       - name: Setup Python
         uses: actions/setup-python@v5
         with:
-          python-version: '3.11'
+          python-version: '3.12'
 
       - name: Install dependencies
         run: |
diff --git a/.github/workflows/build_docs.yml b/.github/workflows/build_docs.yml
index 3222929bbe..b0ed5f5645 100644
--- a/.github/workflows/build_docs.yml
+++ b/.github/workflows/build_docs.yml
@@ -22,7 +22,7 @@ jobs:
     - name: Set up Python
       uses: actions/setup-python@v5
       with:
-        python-version: 3.11
+        python-version: 3.12
 
     - name: Install dependencies
       run: |
diff --git a/.github/workflows/integration-test.yml b/.github/workflows/integration-test.yml
index c9b691fcca..34c293044c 100644
--- a/.github/workflows/integration-test.yml
+++ b/.github/workflows/integration-test.yml
@@ -12,7 +12,7 @@ jobs:
     strategy:
       max-parallel: 10
       matrix:
-        python_version: ['3.9', '3.11']
+        python_version: ['3.9', '3.12']
 
     steps:
       - uses: actions/checkout@v4
diff --git a/.github/workflows/lint.yml b/.github/workflows/lint.yml
index d16248bdbd..0ffdec92dd 100644
--- a/.github/workflows/lint.yml
+++ b/.github/workflows/lint.yml
@@ -19,7 +19,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v5
         with:
-          python-version: 3.11
+          python-version: 3.12
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index 6ac4b43047..49a007a298 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -15,7 +15,7 @@ jobs:
     strategy:
       max-parallel: 10
       matrix:
-        python_version: ['3.9', '3.11']
+        python_version: ['3.9', '3.12']
 
     steps:
       - uses: actions/checkout@v4
@@ -56,7 +56,7 @@ jobs:
         run: |
           pytest tests -vv --ignore=tests/demo/ocpapi/tests/integration/  --cov-report=xml --cov=fairchem -c ./packages/fairchem-core/pyproject.toml
 
-      - if: ${{ matrix.python_version == '3.11' }}
+      - if: ${{ matrix.python_version == '3.12' }}
         name: codecov-report
         uses: codecov/codecov-action@v4
         with:
diff --git a/packages/env.cpu.yml b/packages/env.cpu.yml
index 970b20fff0..985d8b7219 100644
--- a/packages/env.cpu.yml
+++ b/packages/env.cpu.yml
@@ -7,7 +7,7 @@ dependencies:
 - pytorch>=2.4
 - ase
 - e3nn>=0.5
-- numpy >=1.25.0,<2.0.0
+- numpy >=1.26.0,<2.0.0
 - pymatgen>=2023.10.3
 - numba
 - orjson
diff --git a/packages/env.gpu.yml b/packages/env.gpu.yml
index 2b86c22188..50b0c62314 100644
--- a/packages/env.gpu.yml
+++ b/packages/env.gpu.yml
@@ -8,7 +8,7 @@ dependencies:
 - pytorch>=2.4
 - ase
 - e3nn>=0.5
-- numpy >=1.25.0,<2.0.0
+- numpy >=1.26.0,<2.0.0
 - pymatgen>=2023.10.3
 - numba
 - orjson
diff --git a/packages/fairchem-core/pyproject.toml b/packages/fairchem-core/pyproject.toml
index b49e5832e8..5c2ab55a62 100644
--- a/packages/fairchem-core/pyproject.toml
+++ b/packages/fairchem-core/pyproject.toml
@@ -10,7 +10,7 @@ dynamic = ["version", "readme"]
 requires-python = ">=3.9, <3.13"
 dependencies = [
     "torch>=2.4",
-    "numpy >=1.25.0, <2.0.0",
+    "numpy >=1.26.0, <2.0.0",
     "lmdb",
     "ase",
     "pymatgen>=2023.10.3",
diff --git a/packages/fairchem-data-oc/pyproject.toml b/packages/fairchem-data-oc/pyproject.toml
index 76f55cdb07..90addfefad 100644
--- a/packages/fairchem-data-oc/pyproject.toml
+++ b/packages/fairchem-data-oc/pyproject.toml
@@ -8,7 +8,7 @@ dynamic = ["version", "readme"]
 description = "Code for generating adsorbate-catalyst input configurations"
 license = {text = "MIT License"}
 dependencies = [
-    "numpy >=1.25.0, <2.0.0",
+    "numpy >=1.26.0, <2.0.0",
     "scipy",
     "matplotlib",
     "ase",  #  this was pinned to 3.22.1
diff --git a/packages/requirements.txt b/packages/requirements.txt
index 7fe73256de..74dbe60b36 100644
--- a/packages/requirements.txt
+++ b/packages/requirements.txt
@@ -1,3 +1,3 @@
 torch==2.4.1
-numpy==1.23.5
+numpy==1.26.4
 ase==3.23.0