diff --git a/README.md b/README.md index a9702d5..fbd212c 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,6 @@
- +
@@ -18,13 +18,13 @@ MatterSim is a deep learning atomistic model across elements, temperatures and p ## Installation ### Install from source code -Requirements: -- Python == 3.9 +> [!WARNING] +> We strongly recommend that users install MatterSim using [mamba or micromamba](https://mamba.readthedocs.io/en/latest/index.html), because *conda* can be significantly slower when resolving the dependencies in environment.yaml. To install the package, run the following command under the root of the folder: ```bash -conda env create -f environment.yaml -conda activate mattersim +mamba env create -f environment.yaml +mamba activate mattersim pip install -e . python setup.py build_ext --inplace ``` @@ -32,13 +32,18 @@ python setup.py build_ext --inplace ## Usage ### A minimal test ```python +import torch +from ase.build import bulk from mattersim.forcefield.potential import Potential from mattersim.datasets.utils.build import build_dataloader -potential = Potential.load(load_path="/path/to/checkpoint", device="cuda:0") -from ase.build import bulk +device = "cuda" if torch.cuda.is_available() else "mps" if torch.backends.mps.is_available() else "cpu" +print(f"Running MatterSim on {device}") + +potential = Potential.load(load_path="pretrained_models/mattersim-v1.0.0-1M.pth", device=device) si = bulk("Si", "diamond", a=5.43) -dataloader = build_dataloader([si], only_inference=True, model_type=model_name) +dataloader = build_dataloader([si], only_inference=True) + predictions = potential.predict_properties(dataloader, include_forces=True, include_stresses=True) print(predictions) ``` diff --git a/docs/_static/mattersim-banner.jpg b/docs/_static/mattersim-banner.jpg deleted file mode 100644 index 56640cf..0000000 Binary files a/docs/_static/mattersim-banner.jpg and /dev/null differ diff --git a/docs/_static/mattersim-banner.png b/docs/_static/mattersim-banner.png new file mode 100644 index 0000000..37f6246 Binary files /dev/null and b/docs/_static/mattersim-banner.png differ diff --git a/pyproject.toml b/pyproject.toml index 0ec74fa..da41bdd 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta" [project] name = "mattersim" -version = "1.0" +version = "1.0.0" description = "MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures." authors = [ {name = "Han Yang", email = "hanyang@microsoft.com"},