SEAMM Set Cell Plug-in
A SEAMM plug-in for setting the periodic (unit) cell.
Free software: BSD-3-Clause
Documentation: https://molssi-seamm.github.io/set_cell_step/index.html
Features
Setting the cell parameters
Explicitly.
To a given volume or density.
Uniformly expanding or contracting the cell.
Acknowledgements
This package was created with Cookiecutter and the molssi-seamm/cookiecutter-seamm-plugin project template.
Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award OAC-1547580 and CHE-2136142.
History
2021.2.12 (12 February 2021)
Updated the README file to give a better description.
Updated the short description in setup.py to work with the new installer.
Added keywords for better searchability.
2021.2.4 (4 February 2021)
Updated for compatibility with the new system classes in MolSystem 2021.2.2 release.
2020.12.5 (5 December 2020)
Internal: switching CI from TravisCI to GitHub Actions, and in the process moving documentation from ReadTheDocs to GitHub Pages where it is consolidated with the main SEAMM documentation.
2020.11.13 (13 November 2020)
First release on PyPI.
1 maintainer
Metadata
1 maintainer
Release files for set-cell-step 2021.10.14
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| set_cell_step-2021.10.14.tar.gz | 23.0 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| set_cell_step-2021.10.14-py2.py3-none-any.whl | Python 2, Python 3 | none | any | Details |
Total release size: 37.5 kB
Release files / set_cell_step-2021.10.14.tar.gz
| Download URL | set_cell_step-2021.10.14.tar.gz |
|---|---|
| Size | 23.0 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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twine/3.4.2 importlib_metadata/4.8.1 pkginfo/1.7.1 requests/2.26.0 requests-toolbelt/0.9.1 tqdm/4.62.3 CPython/3.9.7
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Release files / set_cell_step-2021.10.14-py2.py3-none-any.whl
| Download URL | set_cell_step-2021.10.14-py2.py3-none-any.whl |
|---|---|
| Size | 14.5 kB |
| Tags | Python 2 Python 3 |
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SHA-256 checksum How to use checksums |
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twine/3.4.2 importlib_metadata/4.8.1 pkginfo/1.7.1 requests/2.26.0 requests-toolbelt/0.9.1 tqdm/4.62.3 CPython/3.9.7
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