implemented apax batch evaluation node #280
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PythonFZ
requested changes
Jun 3, 2024
apax/nodes/analysis.py
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| from ipsuite import fields | ||
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if you import IPSuite here, you could use the base class as well.
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fair, I'll switch to the base class
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ah yeah this is also why the tests fail, my bad
apax/nodes/__init__.py
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| from .analysis import ApaxBatchPrediction | ||
| from .md import ApaxJaxMD | ||
| from .model import Apax, ApaxEnsemble | ||
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| __all__ = ["Apax", "ApaxEnsemble", "ApaxJaxMD"] | ||
| __all__ = ["Apax", "ApaxEnsemble", "ApaxJaxMD", "ApaxBatchPrediction"] |
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Shall we split this into Nodes that work out-of-the-box and models that depend on IPSuite.
With a
with contextlib.supress(ImportError)
from .analysis import ApaxBatchPrediction
__all__.append("ApaxBatchPrediction")This would also allow the BatchSelection until ipsuite-core is ready.
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I wrapped the import in a try except block and fixed the module path. |
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batch evaluation node suitable for evaluating many differently sized structures. Batch size of 1 is sufficient.