feat: benefit from mlip v0.1.4 release & add tox (#70)

* feat: allow for newer versions of numpy/jax

* ci: add tox in CI

* ci: fix tox

* ci: make sure git is available for our tox runs

* ci: update tox.ini

* ci: update tox.ini

* ci: g++ install, too for py313 tox

* ci: only run tox on main and develop branches

Author: chrbrunk

.github/workflows/tox_tests.yaml

@@ -0,0 +1,86 @@
+name: Tox 🧪
+
+on:
+  push:
+    branches: [ main, develop ]
+
+jobs:
+  tox_py310:
+    runs-on: instadeep-ci-4
+    container:
+      image: python:3.10-slim-bullseye
+
+    steps:
+      - name: Git setup
+        run: |
+          apt-get update && apt-get install -y coreutils git
+
+      - name: Checkout code  📦
+        uses: actions/checkout@v4
+        with:
+          fetch-depth: '0'
+
+      - name: Run tests with tox 🧪
+        run: |
+          pip install tox==4.30.3
+          tox -e py310
+
+  tox_py311:
+    runs-on: instadeep-ci-4
+    container:
+      image: python:3.11-slim-bullseye
+
+    steps:
+      - name: Git setup
+        run: |
+          apt-get update && apt-get install -y coreutils git
+
+      - name: Checkout code  📦
+        uses: actions/checkout@v4
+        with:
+          fetch-depth: '0'
+
+      - name: Run tests with tox 🧪
+        run: |
+          pip install tox==4.30.3
+          tox -e py311
+
+  tox_py312:
+    runs-on: instadeep-ci-4
+    container:
+      image: python:3.12-slim-bullseye
+
+    steps:
+      - name: Git setup
+        run: |
+          apt-get update && apt-get install -y coreutils git
+
+      - name: Checkout code  📦
+        uses: actions/checkout@v4
+        with:
+          fetch-depth: '0'
+
+      - name: Run tests with tox 🧪
+        run: |
+          pip install tox==4.30.3
+          tox -e py312
+
+  tox_py313:
+    runs-on: instadeep-ci-4
+    container:
+      image: python:3.13-slim-bullseye
+
+    steps:
+      - name: Git and compiler setup
+        run: |
+          apt-get update && apt-get install -y coreutils git gcc g++
+
+      - name: Checkout code  📦
+        uses: actions/checkout@v4
+        with:
+          fetch-depth: '0'
+
+      - name: Run tests with tox 🧪
+        run: |
+          pip install tox==4.30.3
+          tox -e py313

README.md

@@ -34,7 +34,7 @@ directly from the GitHub repository.
 Therefore, we recommend running
 
 ```bash
-pip install -U "jax[cuda12]==0.4.33" git+https://github.com/jax-md/jax-md.git
+pip install -U "jax[cuda12]" git+https://github.com/jax-md/jax-md.git
 ```
 
 to install both of these additional packages.

docs/source/installation/index.rst

@@ -22,7 +22,7 @@ At time of release, the following install command is supported:
 
 .. code-block:: bash
 
-    pip install -U "jax[cuda12]==0.4.33"
+    pip install -U "jax[cuda12]"
 
 Also, some benchmarks require `JAX-MD <https://github.com/jax-md/jax-md>`_ as a
 dependency. As the newest

pyproject.toml

@@ -1,7 +1,7 @@
 [project]
 name = "mlipaudit"
 version = "0.1.0"
-description = "Add your description here"
+description = "Library and CLI tool for benchmarking ML Interatomic Potentials"
 readme = "README.md"
 authors = [
     { name = "InstaDeep", email = "[email protected]" }
@@ -10,12 +10,12 @@ requires-python = ">=3.10"
 dependencies = [
     "huggingface-hub>=0.33.4",
     "mdtraj>=1.10.3",
-    "mlip>=0.1.2",
+    "mlip>=0.1.4",
     "scikit-learn>=1.7.0",
     "streamlit>=1.46.1",
     "vl-convert-python>=1.8.0",
     "mdtraj>=1.10.3",
-    "tmtools==0.2.0",
+    "tmtools>=0.2.0",
 ]
 
 [project.scripts]
@@ -40,8 +40,8 @@ scripts = [
     "requests>=2.32.4",
 ]
 gpu = [
-    "jax[cuda12]==0.4.33",
-    "jaxlib==0.4.33"
+    "jax[cuda12]>=0.4.33",
+    "jaxlib>=0.4.33"
 ]
 jax_md = [
     "jax-md",

tox.ini

@@ -0,0 +1,10 @@
+[tox]
+isolated_build = True
+env_list = py{310,311,312,313}
+
+[testenv]
+deps =
+    pytest>=8.4.1
+    pytest-mock>=3.14.1
+    git+https://github.com/jax-md/jax-md.git
+commands = pytest {posargs}