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 .
1 maintainer
Metadata
1 maintainer
Release files for fulgora 0.1.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| fulgora-0.1.0.tar.gz | 8.0 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| fulgora-0.1.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 19.1 kB
Release files / fulgora-0.1.0.tar.gz
| Download URL | fulgora-0.1.0.tar.gz |
|---|---|
| Size | 8.0 kB |
| Tags | Source |
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SHA-256 checksum How to use checksums |
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Release files / fulgora-0.1.0-py3-none-any.whl
| Download URL | fulgora-0.1.0-py3-none-any.whl |
|---|---|
| Size | 11.1 kB |
| Tags | Python 3 |
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SHA-256 checksum How to use checksums |
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