LightAIMD
| - | Ubuntu 20.04 |
|---|---|
| Build |
LightAIMD is a lightweight AIMD (ab initio molecular dynamics) simulation program for simulating aperiodic molecular systems, such as biomolecules.
Getting started
You can use the scripts/setup-dev-env.sh script to set up the development environment. The script should work for most modern Ubuntu systems (tested on Ubuntu 18.04, 20.04, and 22.04). Please adapt the script for other Linux distributions.
bash scripts/setup-dev-env.sh
If it doesn't work, you can set up the environment manually by following these instructions.
Compile LightAIMD
To build LightAIMD, simply run (don't omit the parentheses):
(cd src && make clean && make all)
To build the debug version:
(cd src && make clean && make debug)
Tests
bash tests/compare-with-ref-energies.sh
bash tests/compare-with-ref-forces.sh
Run your first simulation
You can run an HF (Hartree-Fock) based simulation:
./hf.exe --bomd --mol sample/h2o.xyz
or you can run a DFT (Density Functional Theory) based simulation:
./dft.exe --bomd --mol sample/h2o.xyz
Here, --bomd stands for Born-Oppenheimer Molecular Dynamics.
Contributing
Please read the development guide and the code of conduct for contributing code.
Follow these instructions for reporting security issues.
License
Copyright (c) Microsoft Corporation. All rights reserved.
Licensed under the MIT license.
Disclaimer
LightAIMD is currently a research project. It is not an officially supported Microsoft product.
Acknowledgements
The repo doesn't contain 3rd party code. It links to the following external libraries:
Besides the above libraries that LightAIMD communicates with, we've learned a lot from the following projects. Thank you!
