The Diffusivity code
This python code enables the calculation of the diffusion coefficients following an ab initio molecular dynamics (AIMD) calculation using VASP. The code only requires a series of XDATCAR files with the format XDATCAR_n (where n is an integer), and it will combine the files together and peform the diffusion analysis.
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Release files for diffusivity 0.1.1
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| diffusivity-0.1.1.tar.gz | 11.4 kB | Without provenance | Details for diffusivity-0.1.1.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| diffusivity-0.1.1-py3-none-any.whl | Python 3 | none | any | Details for diffusivity-0.1.1-py3-none-any.whl |
Total release size: 23.3 kB
Release files / diffusivity-0.1.1.tar.gz
| Download URL | diffusivity-0.1.1.tar.gz |
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| Size | 11.4 kB |
| Tags | Source |
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Release files / diffusivity-0.1.1-py3-none-any.whl
| Download URL | diffusivity-0.1.1-py3-none-any.whl |
|---|---|
| Size | 11.8 kB |
| Tags | Python 3 |
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SHA-256 checksum How to use checksums |
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twine/4.0.2 CPython/3.11.6
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Security for diffusivity 0.1.1
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