A Python package for calculating molecular energy using Gaussian.
Project description
Fulgora 
Fulgora is a Python wrapper for Gaussian that allows users to pass in a Crystallographic Information File (CIF) and compute the total energy using Gaussian's quantum chemistry calculations.
Features
- Accepts input in the form of CIF files
- Interfaces with Gaussian to compute the total energy of a given molecular structure
- Simplifies the process of setting up Gaussian calculations for crystallographic data
- Easy-to-use command-line interface
Prerequisites
- Gaussian 16: Ensure that Gaussian is installed and accessible on your system.
- Python 3.x: Fulgora requires Python 3.10 or higher.
Installation
Fulgora can be used locally by installing the project with pip
pip install .
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 fulgora-0.1.0.tar.gz.
File metadata
- Download URL: fulgora-0.1.0.tar.gz
- Upload date:
- Size: 8.0 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.10.11
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
8cb7dfafd89d41a0d04417e0febe2bc77602f565962411b54f428894abb32e88
|
|
| MD5 |
efdda52bbb6d6f06589bc5d9375f3ef5
|
|
| BLAKE2b-256 |
ecabc222dbf7ca63c7b6ca370ac859a089043cdf969504cb5136e8600aea8cd7
|
File details
Details for the file fulgora-0.1.0-py3-none-any.whl.
File metadata
- Download URL: fulgora-0.1.0-py3-none-any.whl
- Upload date:
- Size: 11.1 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.10.11
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
ac3677f1a6955ff55c873f9f263f7400e435f1d52bd6d286fb43cebeb77d40e6
|
|
| MD5 |
3392dcb37306c42b9f1f37c51f38d2d7
|
|
| BLAKE2b-256 |
c4867a7cb0fa349f4f0bd19fe1e87dd2e9119353ecb1705371bfb27b030c6afa
|
