Merge branch 'materialsvirtuallab:main' into main

.github/workflows/linting.yml

@@ -20,7 +20,7 @@ jobs:
           python-version: ${{ matrix.python-version }}
       - name: Install dependencies
         run: |
-          pip install --quiet -r requirements-ci.txt
+          pip install --quiet ruff mypy black
       - name: ruff
         run: |
           ruff --version

.github/workflows/testing.yml

@@ -26,6 +26,7 @@ jobs:
     env:
       PROTOCOL_BUFFERS_PYTHON_IMPLEMENTATION: "python"
       PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
+      DGLBACKEND: "pytorch"
 
     steps:
       - uses: actions/checkout@v3
@@ -37,8 +38,7 @@ jobs:
           cache-dependency-path: '**/requirements.txt'
       - name: Install dependencies
         run: |
-          pip install --quiet -r requirements.txt -r requirements-ci.txt
-          pip install -e .
+          pip install -e '.[ci]'
       - name: pytest
         run: |
           pytest --cov=matgl tests --color=yes

pyproject.toml

@@ -50,15 +50,20 @@ classifiers = [
 ]
 dependencies = [
     "ase",
-    "dgl>=2.0.0",
+    "dgl<=2.1.0",
     "pymatgen",
-    "lightning",
-    "torch",
+    "lightning<=2.4.0",
+    "torch<=2.2.1",
     "pydantic",
-    "torchdata<0.8.0"
+    "torchdata<=0.7.1",
+    "boto3",
+    "numpy<2.0.0"
 ]
 version = "1.1.3"
 
+[project.optional-dependencies]
+ci = ["pytest-cov", "pytest", "coverage"]
+
 [project.scripts]
 mgl = "matgl.cli:main"
 

requirements.txt

@@ -1,10 +1,10 @@
 dgl==2.1.0
-torch==2.2.1
-lightning==2.2.5
-pymatgen==2024.5.1
+torch==2.4.0
+lightning==2.4.0
+pymatgen==2024.8.9
 ase==3.23.0
-pydantic==2.7.1
-torchdata==0.7.1
-boto3==1.34.101
+pydantic==2.8.2
+torchdata==0.8.0
+boto3==1.34.159
 numpy==1.26.4
-sympy==1.12.1
+sympy==1.13.2