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new_benchmark #356

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cb28850
Finetune CHGNet v0.3.0 on formation energy
ChangwenXu98 Aug 20, 2024
b1ce905
Update requirements in benchmarks/matbench_v0.1_CHGNet_v0.3.0/info.json
ChangwenXu98 Aug 20, 2024
436f1f4
Update required packages
ChangwenXu98 Aug 20, 2024
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17 changes: 17 additions & 0 deletions benchmarks/matbench_v0.1_CHGNet_v0.3.0/chgnet/__init__.py
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Original file line number Diff line number Diff line change
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"""The pytorch implementation for CHGNet neural network potential."""

from __future__ import annotations

import os
from importlib.metadata import PackageNotFoundError, version
from typing import Literal

try:
__version__ = version(__name__) # read from pyproject.toml
except PackageNotFoundError:
__version__ = "unknown"

TrainTask = Literal["ef", "efs", "efsm"]
PredTask = Literal["e", "ef", "em", "efs", "efsm"]

ROOT = os.path.dirname(os.path.dirname(__file__))
Empty file added benchmarks/matbench_v0.1_CHGNet_v0.3.0/chgnet/data/__init__.py
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