SEAMM Ionic Conductivity Plug-in
A SEAMM plug-in for the ionic conductivity of electrolytes from MD.
Free software: BSD-3-Clause
Documentation: https://molssi-seamm.github.io/ionic_conductivity_step/index.html
Code: https://github.com/molssi-seamm/ionic_conductivity_step
Features
The ionic conductivity of electrolytes by Einstein-Helfand (with the correlations between ions) and by Nernst-Einstein, the ionicity, and each ion’s self-diffusion, with the Yeh-Hummer correction from a Viscosity step.
Runs its own MD or analyzes the MD earlier in the flowchart, from SEAMM’s H5MD files.
Acknowledgements
This package was created with the molssi-seamm/cookiecutter-seamm-plugin tool, which is based on the excellent Cookiecutter.
Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award CHE-2136142.
History
- 2026.10.17 – First release: the ionic conductivity
The ionic conductivity of electrolytes from MD with fixed charges, by Einstein-Helfand from the collective displacement of the ions’ charges and by Nernst-Einstein from their self-diffusion, and the ionicity; errors from independent runs or blocks; the Yeh-Hummer correction of the self-diffusion with the viscosity from a Viscosity step.
Runs its own MD or analyzes the MD earlier in the flowchart, and checks before the job runs that the MD samples the positions often enough.
1 maintainer
Metadata
1 maintainer
Release files for ionic-conductivity-step 2026.10.17
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| ionic_conductivity_step-2026.10.17.tar.gz | 312.8 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| ionic_conductivity_step-2026.10.17-py2.py3-none-any.whl | Python 3, Python 2 | none | any | Details |
Total release size: 335.0 kB
Release files / ionic_conductivity_step-2026.10.17.tar.gz
| Download URL | ionic_conductivity_step-2026.10.17.tar.gz |
|---|---|
| Size | 312.8 kB |
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Release files / ionic_conductivity_step-2026.10.17-py2.py3-none-any.whl
| Download URL | ionic_conductivity_step-2026.10.17-py2.py3-none-any.whl |
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| Tags | Python 2 Python 3 |
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