| - | Ubuntu 22.04 |
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| Build | |
| Sanity Test |
LightAIMD is a lightweight AIMD (ab initio molecular dynamics) simulation program for simulating aperiodic molecular systems, such as biomolecules.
You can use the scripts/build.py script to set up the development environment and build LightAIMD. 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.
To build LightAIMD, simply run (python3 is required):
python3 scripts/build.py --build --releaseTo build the debug version:
python3 scripts/build.py --build --debugYou can also build the release version and the debug version at the same time:
python3 scripts/build.py --build --release --debugAfter building LightAIMD, you can run the sanity tests:
python3 scripts/build.py --sanity-test --releaseYou can run the sanity tests for both the release version and the debug version if you have built both versions:
python3 scripts/build.py --sanity-test --release --debugYou can run an HF (Hartree-Fock) based simulation:
./build/release/bin/lightaimd --hf --bomd --mol sample/h2o.xyzor you can run a DFT (Density Functional Theory) based simulation:
./build/release/bin/lightaimd --dft --bomd --mol sample/h2o.xyzHere, --bomd stands for Born-Oppenheimer Molecular Dynamics.
LightAIMD currently supports Hartree-Fock and Density Functional Theory based quantum chemistry calculations. Given a molecular structure, LightAIMD can calculate sing 6F14 le point energy, single point forces (electronic forces on the nuclei), or perform Born-Oppenheimer molecular dynamics simulation.
- Minimalist yet generic
- As self-contained as possible by minimizing external dependency
Please read the development guide and the code of conduct for contributing code.
Follow these instructions for reporting security issues.
Copyright (c) Microsoft Corporation. All rights reserved.
Licensed under the MIT license.
LightAIMD is currently a research project. It is not an officially supported Microsoft product.
The repo doesn't contain 3rd party code. It links to the following external libraries:
Besides the above libraries that LightAIMD communicates with, the following projects have greatly inspired the design of LightAIMD: