add mac installation script and quickstart MD example (#45)

* add one click script to uv pip install on mac

* add quickstart example

* update orb model source to aws

.github/README.md

@@ -12,7 +12,9 @@
 > [!NOTE]
 > Contributions of new tasks are very welcome! If you're interested in joining the effort, please reach out to Yuan at [[email protected]](mailto:[email protected]). See [project page](https://github.com/orgs/atomind-ai/projects/1) for some outstanding tasks, or propose new one in [Discussion](https://github.com/atomind-ai/mlip-arena/discussions/new?category=ideas).
 
-MLIP Arena is a platform for evaluating foundation machine learning interatomic potentials (MLIPs) beyond conventional energy and force error metrics. It focuses on revealing the underlying physics and chemistry learned by these models and assessing their performance in molecular dynamics (MD) simulations. The platform's benchmarks are specifically designed to evaluate the readiness and reliability of open-source, open-weight models in accurately reproducing both qualitative and quantitative behaviors of atomic systems.
+MLIP Arena is a unified platform for evaluating foundation machine learning interatomic potentials (MLIPs) beyond conventional error metrics. It focuses on revealing the underlying physics and chemistry learned by these models and assessing their utilitarian performance agnostic to underlying model architecture. The platform's benchmarks are specifically designed to evaluate the readiness and reliability of open-source, open-weight models in accurately reproducing both qualitative and quantitative behaviors of atomic systems.
+
+MLIP Arena leverages modern pythonic workflow orchestractor [Prefect](https://www.prefect.io/) to enable advanced task/flow chaining and caching.
 
 ## Installation
 
@@ -24,6 +26,8 @@ pip install mlip-arena
 
 ### From source
 
+**Linux**
+
 ```bash
 git clone https://github.com/atomind-ai/mlip-arena.git
 cd mlip-arena
@@ -36,6 +40,16 @@ pip install -e .[mace]
 DP_ENABLE_TENSORFLOW=0 pip install -e .[deepmd]
 ```
 
+**Mac**
+
+```bash
+# (Optional) Install uv
+curl -LsSf https://astral.sh/uv/install.sh | sh
+source $HOME/.local/bin/env
+# One script installation
+bash scripts/install-macosx.sh
+```
+
 ## Contribute
 
 MLIP Arena is now in pre-alpha. If you're interested in joining the effort, please reach out to Yuan at [[email protected]](mailto:[email protected]). 
@@ -46,6 +60,37 @@ MLIP Arena is now in pre-alpha. If you're interested in joining the effort, plea
 streamlit run serve/app.py
 ```
 
+## Quickstart
+
+### Molecular dynamics (MD)
+
+Run all the compiled MLIPs by looping thorugh `MLIPEnum`:
+
+```python
+from mlip_arena.tasks.md import run as MD 
+# from mlip_arena.tasks import MD # convenient loading
+from mlip_arena.models import MLIPEnum
+
+from ase.build import bulk
+
+atoms = bulk("Cu", "fcc", a=3.6)
+
+results = []
+
+for model in MLIPEnum:
+    result = MD(
+        atoms=atoms,
+        calculator_name=model,
+        calculator_kwargs={},
+        ensemble="nve",
+        dynamics="velocityverlet",
+        total_time=1e3, # 1 ps = 1e3 fs
+        time_step=2, # fs
+    )
+    results.append(result)
+
+```
+
 ### Add new benchmark tasks (WIP)
 
 > [!NOTE]

mlip_arena/models/externals/orb.py

@@ -55,7 +55,8 @@ class ORBv2(ORBCalculator):
         cache_dir.mkdir(parents=True, exist_ok=True)
         ckpt_path = cache_dir / checkpoint
 
-        url = f"https://storage.googleapis.com/orbitalmaterials-public-models/forcefields/{checkpoint}"
+        # url = f"https://storage.googleapis.com/orbitalmaterials-public-models/forcefields/{checkpoint}"
+        url = f"https://orbitalmaterials-public-models.s3.us-west-1.amazonaws.com/forcefields/{checkpoint}"
 
         if not ckpt_path.exists():
             print(f"Downloading ORB model from {url} to {ckpt_path}...")

pyproject.toml

@@ -51,7 +51,7 @@ test = [
     "nvidia-ml-py==12.560.30",
     "e3nn==0.5.0",
     "matgl==1.1.2",
-    "dgl==2.4.0",
+    # "dgl==2.4.0",
     "chgnet==0.3.8",
     "fairchem-core==1.2.0",
     "sevenn==0.9.3.post1",

scripts/install-macosx.sh

@@ -0,0 +1,18 @@
+
+
+# (Optional) Install uv
+# curl -LsSf https://astral.sh/uv/install.sh | sh
+# source $HOME/.local/bin/env
+
+TORCH=2.2.0
+
+uv pip install torch==${TORCH}
+uv pip install torch-scatter --no-build-isolation
+uv pip install torch-sparse --no-build-isolation
+
+uv pip install dgl -f https://data.dgl.ai/wheels/torch-${TORCH}/cpu/repo.html
+
+uv pip install -e .[test]
+uv pip install -e .[mace]
+
+