add streamlit metadata

README.md

@@ -1,3 +1,14 @@
+---
+title: MLIP Arena
+emoji: 🤗
+colorFrom: yellow
+colorTo: indigo
+sdk: streamlit
+sdk_version: 1.25.0
+app_file: serve/app.py
+pinned: true
+---
+
 # mlip-arena
 
 MLIP Arena is an open-source platform for benchmarking machine learning interatomic potentials (MLIPs). The platform provides a unified interface for users to evaluate the performance of their models on a variety of tasks, including single-point density functional theory calculations and molecular dynamics simulations. The platform is designed to be extensible, allowing users to contribute new models, benchmarks, and training data to the platform.

atomind_mlip/models/README.md

@@ -1,6 +0,0 @@
-
-
-## Note on model registration
-
-1. Use `ast` to parse model classes from the uploaded script.
-2. Add the classes and their supported tasks to the model registry file `registry.yaml`.

atomind_mlip/models/registry.yaml

@@ -1,7 +0,0 @@
-
-MACE_MP_Medium:
-  username: cyrusyc
-  datetime: 2022-03-28T14:30:00 # TODO: Fake datetime
-  tasks:
-    - alexandria
-    - qmof

atomind_mlip/tasks/registry.yaml

@@ -1,2 +0,0 @@
-- alexandria
-- qmof

mlip_arena/models/README.md

@@ -0,0 +1,9 @@
+
+
+## Note on model registration
+
+1. Use `ast` to parse model classes from the uploaded script.
+2. Add the classes and their supported tasks to the model registry file `registry.yaml`.
+3. Run tests on HF Space to ensure the model is working as expected.
+4. [Push files to the Hub](https://huggingface.co/docs/huggingface_hub/guides/upload) and sync with github repository.
+5. Use [HF webhook](https://huggingface.co/docs/hub/en/webhooks) to run tasks and visualize the results on leaderboard. [[guide]](https://huggingface.co/docs/hub/en/webhooks-guide-metadata-review)

{atomind_mlip → mlip_arena}/models/__init__.py

@@ -1,9 +1,10 @@
 import torch
+from ase import Atoms
+from ase.calculators.calculator import Calculator, all_changes
 from torch import nn
 from torch_geometric.data import Data
 
-from ase import Atoms
-from ase.calculators.calculator import Calculator, all_changes
+REGISTRY_FILE = 'registry.yaml'
 
 
 class MLIP(Calculator):

{atomind_mlip → mlip_arena}/models/mace-mp.py

@@ -1,10 +1,10 @@
 import torch
+from ase import Atoms
+from ase.calculators.calculator import all_changes
 from huggingface_hub import hf_hub_download
 from torch_geometric.data import Data
 
-from ase import Atoms
-from ase.calculators.calculator import all_changes
-from atomind_mlip.models import MLIP
+from mlip_arena.models import MLIP
 
 
 class MACE_MP_Medium(MLIP):

mlip_arena/models/registry.yaml

@@ -0,0 +1,9 @@
+
+MACE_MP_Medium:
+  username: cyrusyc # HF username
+  datetime: 2024-03-25T14:30:00 # TODO: Fake datetime
+  datasets: # list of training datasets
+    - atomind/mptrj # TODO: fake HF dataset repo
+  tasks:
+    - alexandria
+    - qmof

mlip_arena/tasks/nacl.py

@@ -0,0 +1,5 @@
+
+from torch_dftd.torch_dftd3_calculator import TorchDFTD3Calculator
+
+from mlip_arena.models import REGISTRY_FILE
+

mlip_arena/tasks/registry.yaml

@@ -0,0 +1,9 @@
+nacl:
+  username: cyrusyc
+  datetime: 2024-03-25T14:30:00 # TODO: Fake datetime
+alexandria:
+  username: cyrusyc
+  datetime: 2024-03-25T14:30:00 # TODO: Fake datetime
+qmof:
+  username: cyrusyc
+  datetime: 2024-03-25T14:30:00 # TODO: Fake datetime

pyproject.toml

@@ -3,7 +3,7 @@ requires=["flit_core >=3.2,<4"]
 build-backend="flit_core.buildapi"
 
 [project]
-name="atomind_mlip"
+name="mlip_arena"
 version="0.0.1"
 authors=[
     {name="Yuan Chiang", email="cyrusyc@lbl.gov"},
@@ -27,8 +27,27 @@ classifiers=[
 ]
 dependencies=[
     "torch",
+    "ase",
+    "torch_dftd",
 ]
 
 [project.urls]
 Homepage = "https://github.com/atomind-ai/mlip-arena"
-Issues = "https://github.com/atomind-ai/mlip-arena/issues"
+Issues = "https://github.com/atomind-ai/mlip-arena/issues"
+
+[tool.ruff]
+# Enable the pycodestyle (`E`) and Pyflakes (`F`) rules by default.
+# Unlike Flake8, Ruff doesn't enable pycodestyle warnings (`W`) or
+# McCabe complexity (`C901`) by default.
+select = [
+    "I",      # isort
+    "ICN",    # flake8-import-conventions
+    "ISC",    # flake8-implicit-str-concat
+    "PD",     # pandas-vet
+    "SIM",    # flake8-simplify
+    "SLOT",   # flake8-slots
+    "TCH",    # flake8-type-checking
+    "TID",    # flake8-tidy-imports
+    "UP",     # pyupgrade
+]
+ignore = []