ElectroChemical Toolkit(ECToolkit), the package to calculate electrochemical results from atomistic simulations.
Project description
Introduction
ElectroChemical Toolkits (ECToolkits) is a package for calculating electrochemical results from atomistic simulations.
Installation
From pip
pip install ectoolkits
From source
One can download the source code of ECToolkits by
git clone https://github.com/robinzyb/ECToolkits.git ectoolkits
then use pip to install the module from source
cd ectoolkits
pip install .
Analysis
- Atomic/water density
- Band alignment
- Acidity calculation
- Redox potential calculation
- Finite size correction
Development
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Provenance
The following attestation bundles were made for ectoolkits-0.4.4.tar.gz:
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pub-pypi.yml on robinzyb/ECToolkits
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Provenance
The following attestation bundles were made for ectoolkits-0.4.4-py3-none-any.whl:
Publisher:
pub-pypi.yml on robinzyb/ECToolkits
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github-hosted -
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