| Name | rgmol JSON |
| Version |
0.1.1.5
JSON |
| download |
| home_page | None |
| Summary | Visualization and computation of various chemical properties from DFT softwares. Its main purpose is to compute and visualize the condensed and non-condensed linear response function from CDFT. |
| upload_time | 2025-02-18 12:59:07 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.9 |
| license | MIT License
Copyright (c) 2024 re-gr
Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.
|
| keywords |
molecule
representation
dft
cdft
visualization
chemistry
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
numpy
scipy
periodictable
pyvista
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
<h1 align="center">
rgmol
</h1>
rgmol is a python package that intends to offer calculations and visualizations of molecular properties.
Its main purpose is to compute and visualize the condensed and non-condensed linear response function from CDFT.
- **Github :** https://github.com/re-gr/rgmol
- **Documentation :** https://re-gr.github.io/rgmol_wiki/
Installation :
pip install rgmol
## Getting Started
An example script can be found in "rgmol/example_script.py"
A detailed tutorial can be found in the documentation.
## Depedencies
numpy
scipy
periodictable
pyvista
matplotlib
plotly (optional)
## Contact
Email : [Rg](mailto:remi.grincourt@ens-lyon.fr)
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