runnerase-feature-calculation
Feature calculators for RuNNer, built on top of runner-interface. This
package provides an ASE-compatible interface for computing symmetry function
feature maps (and their derivatives) for a structure, without running a full
energy/force prediction.
Provides
RuNNerFeatureCalculator: an ASECalculatorthat computes feature maps and feature derivatives for a structure viactypescalls intolibRuNNer.so.
Usage
from ase.io import read
from runnerase_feature_calculation import RuNNerFeatureCalculator
atoms = read("structure.xyz")
atoms.calc = RuNNerFeatureCalculator(path="training_run")
features = atoms.calc.get_property("features", atoms)
Documentation
https://runner.theochem2.rub.de/runnerase-docs/latest/
License
GPL-3.0-or-later. Part of the runnerase project.
Release files for runnerase-feature-calculation 0.3.0
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_feature_calculation-0.3.0.tar.gz | 14.9 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| runnerase_feature_calculation-0.3.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 30.9 kB
Release files / runnerase_feature_calculation-0.3.0.tar.gz
| Download URL | runnerase_feature_calculation-0.3.0.tar.gz |
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| Size | 14.9 kB |
| Tags | Source |
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Release files / runnerase_feature_calculation-0.3.0-py3-none-any.whl
| Download URL | runnerase_feature_calculation-0.3.0-py3-none-any.whl |
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| Size | 16.0 kB |
| Tags | Python 3 |
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