runnerase-training
File-based calculator and analysis tools for training and evaluating RuNNer
neural network potentials, built on top of runnerase-core. While
runnerase-prediction evaluates an already-trained potential in-process,
runnerase-training drives RuNNer's training binary directly and helps you
inspect what came out of a fit.
Provides
RuNNerbin: a file-based calculator that manages running RuNNer's training binary and the corresponding input/output files.- Storage classes for analyzing RuNNer output:
FitResults,ResultsClass,ScalingData,QEqScalingData,DatasetSplit,RuNNerSymmetryFunctionValues,Weights,ElementalWeights.
Usage
from runnerase_training import RuNNerbin
calc = RuNNerbin(directory="training_run")
calc.calculate() # runs the RuNNer.x training binary
results = calc.results # FitResults, weights, scaling data, ...
Documentation
Tutorials on training and workflow management with RuNNerbin:
https://runner.theochem2.rub.de/runnerase-docs/latest/
License
GPL-3.0-or-later. Part of the runnerase project.
Release files for runnerase-training 0.8.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| runnerase_training-0.8.0.tar.gz | 48.9 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| runnerase_training-0.8.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 107.2 kB
Release files / runnerase_training-0.8.0.tar.gz
| Download URL | runnerase_training-0.8.0.tar.gz |
|---|---|
| Size | 48.9 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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|
| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
uv/0.9.13 {"installer":{"name":"uv","version":"0.9.13"},"python":null,"implementation":{"name":null,"version":null},"distro":{"name":"Ubuntu","version":"26.04","id":"resolute","libc":null},"system":{"name":null,"release":null},"cpu":null,"openssl_version":null,"setuptools_version":null,"rustc_version":null,"ci":null}
|
Release files / runnerase_training-0.8.0-py3-none-any.whl
| Download URL | runnerase_training-0.8.0-py3-none-any.whl |
|---|---|
| Size | 58.3 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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|
BLAKE2b-256 checksum How to use checksums |
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|
| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
uv/0.8.24
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