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dep: update deps #67

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merged 4 commits into from
Dec 25, 2024
Merged

dep: update deps #67

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b1bb254
remove constraints of phonopy and phono3py
yanghan-microsoft Dec 23, 2024
75a3474
split dependency of python < 3.10 and python >= 3.10
yanghan-microsoft Dec 23, 2024
7ebad2b
update the minimal example in README
yanghan-microsoft Dec 23, 2024
88cf9a3
Removed deprecated command in README.md
yanghan234 Dec 25, 2024
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14 changes: 7 additions & 7 deletions README.md
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Expand Up @@ -70,7 +70,6 @@ To install the package, run the following command under the root of the folder:
mamba env create -f environment.yaml
mamba activate mattersim
uv pip install -e .
python setup.py build_ext --inplace
```

## Pre-trained Models
Expand All @@ -96,20 +95,21 @@ and additional materials capabilities are available in
### A minimal test
```python
import torch
from loguru import logger
from ase.build import bulk
from ase.units import GPa
from mattersim.forcefield import MatterSimCalculator

device = "cuda" if torch.cuda.is_available() else "cpu"
print(f"Running MatterSim on {device}")
logger.info(f"Running MatterSim on {device}")

si = bulk("Si", "diamond", a=5.43)
si.calc = MatterSimCalculator(device=device)
print(f"Energy (eV) = {si.get_potential_energy()}")
print(f"Energy per atom (eV/atom) = {si.get_potential_energy()/len(si)}")
print(f"Forces of first atom (eV/A) = {si.get_forces()[0]}")
print(f"Stress[0][0] (eV/A^3) = {si.get_stress(voigt=False)[0][0]}")
print(f"Stress[0][0] (GPa) = {si.get_stress(voigt=False)[0][0] / GPa}")
logger.info(f"Energy (eV) = {si.get_potential_energy()}")
logger.info(f"Energy per atom (eV/atom) = {si.get_potential_energy()/len(si)}")
logger.info(f"Forces of first atom (eV/A) = {si.get_forces()[0]}")
logger.info(f"Stress[0][0] (eV/A^3) = {si.get_stress(voigt=False)[0][0]}")
logger.info(f"Stress[0][0] (GPa) = {si.get_stress(voigt=False)[0][0] / GPa}")
```

In this release, we provide two checkpoints: `MatterSim-v1.0.0-1M.pth` and `MatterSim-v1.0.0-5M.pth`. By default, the `1M` version is loaded.
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4 changes: 2 additions & 2 deletions environment.yaml
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Expand Up @@ -6,8 +6,8 @@ dependencies:
- ca-certificates
- openssl
- numpy<2
- phonopy==2.14.0
- phono3py==2.3.0
- phonopy
- phono3py
- cython>=0.29.32
- setuptools>=45
- wheel
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5 changes: 4 additions & 1 deletion pyproject.toml
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Expand Up @@ -29,9 +29,12 @@ dependencies = [
"ase>=3.23.0",
"azure-identity",
"azure-storage-blob",
"scikit-learn",
"deprecated",
"e3nn>=0.5.0",
"emmet-core>=0.84",
"atomate2",
"emmet-core>=0.84; python_version >= '3.10'",
"emmet-core<0.84; python_version < '3.10'",
"loguru",
"mp-api",
"numpy<2",
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