ElectroChemical Toolkit(ECToolkit), the package to calculate electrochemical results from atomistic simulations.
Project description
Introduction
ElectroChemical Toolkits(ECToolkits), the package to calculate electrochemical results from atomistic simulations.
Installation
From pip
pip install ectoolkits
From source
One can download the source code of cp2kdata 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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Details for the file ectoolkits-0.4.2.tar.gz.
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Provenance
The following attestation bundles were made for ectoolkits-0.4.2.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-0.4.2-py3-none-any.whl:
Publisher:
pub-pypi.yml on robinzyb/ECToolkits
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https://in-toto.io/Statement/v1 -
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robinzyb/ECToolkits@71d18aa5e47d6cd1e3591052a05ac121a46e2b7c -
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refs/tags/v0.4.2 - Owner: https://github.com/robinzyb
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Access:
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https://token.actions.githubusercontent.com -
Runner Environment:
github-hosted -
Publication workflow:
pub-pypi.yml@71d18aa5e47d6cd1e3591052a05ac121a46e2b7c -
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