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
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Filter files by name, interpreter, ABI, and platform.
If you're not sure about the file name format, learn more about wheel file names.
Copy a direct link to the current filters
File details
Details for the file ectoolkits-0.4.1.tar.gz.
File metadata
- Download URL: ectoolkits-0.4.1.tar.gz
- Upload date:
- Size: 73.3 kB
- Tags: Source
- Uploaded using Trusted Publishing? Yes
- Uploaded via: twine/6.1.0 CPython/3.12.9
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
4c905665e890098a6d16f2d8335d07c0ef32eb3c5fd2e68e294218121b3a41d6
|
|
| MD5 |
06ab18bde4b343e57bb22b20f5317cff
|
|
| BLAKE2b-256 |
88174b11c4b0ffd9ab13b47fcd098a11f4dd2911a267afe88ac4def5255e36c8
|
Provenance
The following attestation bundles were made for ectoolkits-0.4.1.tar.gz:
Publisher:
pub-pypi.yml on robinzyb/ECToolkits
-
Statement:
-
Statement type:
https://in-toto.io/Statement/v1 -
Predicate type:
https://docs.pypi.org/attestations/publish/v1 -
Subject name:
ectoolkits-0.4.1.tar.gz -
Subject digest:
4c905665e890098a6d16f2d8335d07c0ef32eb3c5fd2e68e294218121b3a41d6 - Sigstore transparency entry: 180167865
- Sigstore integration time:
-
Permalink:
robinzyb/ECToolkits@466e3d9b2234e32c935f3e9db0afbde5e7552faf -
Branch / Tag:
refs/tags/v0.4.1 - Owner: https://github.com/robinzyb
-
Access:
public
-
Token Issuer:
https://token.actions.githubusercontent.com -
Runner Environment:
github-hosted -
Publication workflow:
pub-pypi.yml@466e3d9b2234e32c935f3e9db0afbde5e7552faf -
Trigger Event:
push
-
Statement type:
File details
Details for the file ectoolkits-0.4.1-py3-none-any.whl.
File metadata
- Download URL: ectoolkits-0.4.1-py3-none-any.whl
- Upload date:
- Size: 82.9 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? Yes
- Uploaded via: twine/6.1.0 CPython/3.12.9
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
e69622f8d74a60efe74b05a419da96d10f69aaab21460ea01e773e9ec8eff4ef
|
|
| MD5 |
83ff423ecf4c0dcace3fa551cfbe9093
|
|
| BLAKE2b-256 |
d4981834a4a5cd0f4916c0e0c1461f26db0b6bd9720230ad54cde0cd29f0bd40
|
Provenance
The following attestation bundles were made for ectoolkits-0.4.1-py3-none-any.whl:
Publisher:
pub-pypi.yml on robinzyb/ECToolkits
-
Statement:
-
Statement type:
https://in-toto.io/Statement/v1 -
Predicate type:
https://docs.pypi.org/attestations/publish/v1 -
Subject name:
ectoolkits-0.4.1-py3-none-any.whl -
Subject digest:
e69622f8d74a60efe74b05a419da96d10f69aaab21460ea01e773e9ec8eff4ef - Sigstore transparency entry: 180167868
- Sigstore integration time:
-
Permalink:
robinzyb/ECToolkits@466e3d9b2234e32c935f3e9db0afbde5e7552faf -
Branch / Tag:
refs/tags/v0.4.1 - Owner: https://github.com/robinzyb
-
Access:
public
-
Token Issuer:
https://token.actions.githubusercontent.com -
Runner Environment:
github-hosted -
Publication workflow:
pub-pypi.yml@466e3d9b2234e32c935f3e9db0afbde5e7552faf -
Trigger Event:
push
-
Statement type:
