Add calculator test (#6)

* add files

* resolve dgl issue

* fix typos; remove poetry

* miss dgl in test

* fix farichem version

* spearate mace from other  dependencies

* use scripts to install pyg and dgl

* fix typo

* fix another typo

* add pynanoflann dependency

* install pynanoflann separately in test workflow

* change alignn downlaod method; update all diatomic curve stats

.github/workflows/test.yaml

@@ -0,0 +1,34 @@
+name: Python Test
+
+on: [push, pull_request]
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+
+    strategy:
+      matrix:
+        python-version: ["3.9", "3.10", "3.11"]
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v2
+
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v2
+      with:
+        python-version: ${{ matrix.python-version }}
+
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install torch==2.2.0
+        bash scripts/install-pyg.sh
+        bash scripts/install-dgl.sh
+        pip install .[test]
+        pip install mace-torch
+        pip install "pynanoflann@git+https://github.com/dwastberg/pynanoflann#egg=af434039ae14bedcbb838a7808924d6689274168"
+
+    - name: Run tests
+      run: |
+        pytest tests

mlip_arena/models/externals.py

@@ -7,7 +7,7 @@
 import matgl
 import requests
 import torch
-from alignn.ff.ff import AlignnAtomwiseCalculator, get_figshare_model_ff
+from alignn.ff.ff import AlignnAtomwiseCalculator, get_figshare_model_ff, default_path
 from ase import Atoms
 from chgnet.model.dynamics import CHGNetCalculator
 from chgnet.model.model import CHGNet as CHGNetModel
@@ -232,11 +232,13 @@ def calculate(self, atoms: Atoms, properties, system_changes) -> None:
 
 
 class ALIGNN(AlignnAtomwiseCalculator):
-    def __init__(self, device=None, dir_path: str = "/tmp/alignn/", **kwargs) -> None:
+    def __init__(self, device=None, **kwargs) -> None:
         # TODO: cannot control version
-        _ = get_figshare_model_ff(dir_path=dir_path)
+        # _ = get_figshare_model_ff(dir_path=dir_path)
+        model_path = default_path()
+
         device = device or get_freer_device()
-        super().__init__(path=dir_path, device=device, **kwargs)
+        super().__init__(path=model_path, device=device, **kwargs)
 
 
 class SevenNet(SevenNetCalculator):