A plugin for generating SI data from Gaussian output files
Project description
Molecule Reorientation and .sum file handling
This package provides utilities to take Gaussian output files and generate a page containing information on the molecule. The page currently contains a visual representation of the molecule, its associated energy in Hartree, and its molecular geometry.
Authors
Kevin Lefrancois-Gagnon Robert C. Mawhinney
Installation
pip install compchem-si
Example Usage:
Release history Release notifications | RSS feed
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 compchem_si-0.1.0.tar.gz.
File metadata
- Download URL: compchem_si-0.1.0.tar.gz
- Upload date:
- Size: 5.1 kB
- Tags: Source
- Uploaded using Trusted Publishing? Yes
- Uploaded via: twine/5.0.0 CPython/3.12.4
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
e32dd0ec30197c25b8cf3e0893704c118fda76dd14ba98cfb445a515af9ace3b
|
|
| MD5 |
b5a80f27bc607b950b92b8fb3a3ec51a
|
|
| BLAKE2b-256 |
807f85dbc4a02603f06afd0f0c8c73a0c7c173852e920cf57a79af39c265f57a
|
File details
Details for the file compchem_si-0.1.0-py3-none-any.whl.
File metadata
- Download URL: compchem_si-0.1.0-py3-none-any.whl
- Upload date:
- Size: 5.1 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? Yes
- Uploaded via: twine/5.0.0 CPython/3.12.4
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
bdb28a411593e3c5f1ff488f11d840ff5e18f084f9e15dfe3c07c19e81f1b73d
|
|
| MD5 |
3824af9fd3207ee8eaea45e78a82354c
|
|
| BLAKE2b-256 |
c39fb556c0af5679f491ee51c7c02e92efe4e75fd311c664f2ee9ad85aecfe33
|
