by Ned Thaddeus Taylor
atomstruc is a Fortran library that provides atomic structure handling capabilities through use of a derived type.
atomstruc is distributed with the following directories:
| Directory | Description |
|---|---|
| src/ | Source code |
| test/ | A set of unit test programs to check functionality of the library works after compilation |
The library has a compilable documentation this can be accessed with the FORD (FORtran Documenter) tool. The documentation can be compiled using the following terminal command in the root directory of the repository:
ford ford.md
This will generate the doc/html directory, inside which, you will find index.html.
By opening this file in a browser window, you will be able to view a nagivable documentation.
The atomstruc library can be obtained from the git repository. Use the following commands to get started:
git clone https://github.com/nedtaylor/atomstruc.git
cd atomstruc
The library has the following dependencies
- A Fortran compiler (compatible with Fortran 2018 or later)
- fpm
The library has been developed and tested using the following compilers:
- gfortran -- gcc 15.1.0
The library is set up to work with the Fortran Package Manager (fpm).
Run the following command in the repository main directory:
fpm build --profile release
To check whether atomstruc has installed correctly and that the compilation works as expected, the following command can be run:
fpm test
This runs a set of test programs (found within the test/ directory) to ensure the expected output occurs when layers and networks are set up.
- Ned Thaddeus Taylor
Please note that this project adheres to the Contributing Guide. If you want to contribute to this project, please first read through the guide.
This work is licensed under an MIT license.