The TurboGAP code

TurboGAP (c) 2018-2022 by Miguel A. Caro and others (see "contributors" below for detailed authorship info).

www.turbogap.fi

Contributors, copyright and license

The following people, listed chronologically, have contributed code or ideas to the TurboGAP code. Those whose names are in bold have contributed code to the master branch (relevant for purpose of copyright; each file in the TurboGAP repo that contains code has a copyright statement at the beginning).

• Miguel A. Caro (Aalto University)
• Patricia Hernández-León (Aalto University)
• Suresh Kondati Natarajan (now @ QuantumWise, formerly @ Aalto)
• Albert P. Bartók-Pártay (Warwick University)
• Eelis V. Mielonen (now @ EPFL, formerly @ Aalto)
• Heikki Muhli (Aalto University)
• Mikhail Kuklin (Aalto University)
• Gábor Csányi (University of Cambridge)
• Jan Kloppenburg (Aalto University)
• Richard Jana (Aalto University)

TurboGAP is licensed under the Academic Software License (ASL), an "available source" non-commercial license. This means that you are free to use and distribute the code for non-commercial academic research (or teaching) under the terms of the license. See LICENSE.md for details. If you want to obtain a commercial license for TurboGAP, please contact Miguel Caro (mcaroba@gmail.com).

Some third-party code is included with TurboGAP for convenience, under the src/third_party directory. These codes are licensed independently from TurboGAP and their respective licenses have been verified to be compatible for redistribution with TurboGAP. They may be redistributed separately from TurboGAP under their respective licenses. Refer to each piece of software in that subdirectory for further information.

The soap_turbo submodule, under src/soap_turbo, is a separate distribution from TurboGAP, but it is required for running TurboGAP, since it contains the soap_turbo routines. These routines are copyright (c) of Miguel A. Caro and they are also distributed under the ASL. Therefore, you can freely use this code for non-commercial academic research or teaching. If you want to obtain a commercial license for soap_turbo please contact Miguel Caro (mcaroba@gmail.com).

Overview of the code

The TurboGAP code consists of a series of Fortran routines written by Dr. Miguel A. Caro and others. These routines are designed to efficiently and accurately build many-body atomic descriptors and carry out other related computations employed in machine-learning approaches to atomistic modeling, such as to run molecular dynamics simulations. The main current functionality is the computation of SOAP-type descriptors [1], which were originally introduced by Bartók, Csányi et al. [2] in the context of the Gaussian Approximation Potential framework [3].

TurboGAP is a primitive but efficient interface to the soap_turbo library. This native interface is currently restricted to limited functionality but reasonably fast (can outperform QUIP+LAMMPS in most situations); however it may be buggy, is undocumented, and can be "temperamental". If you want to use soap_turbo routines to run molecular dynamics or to carry out other simulations involving heavy use of CPU power, without the worries of using the native interface, you are advised to use QUIP. However, some new or experimental features (e.g., full support for van der Waals corrections) may only be available via the native interface. If you're feeling adventurous, and know what you're doing, you are more than welcome to use the TurboGAP interface, and feedback can be sent to Miguel Caro (mcaroba@gmail.com) or left on the Issues section of the Github page.

[1] M.A. Caro. Phys. Rev. B 100, 024112 (2019).
[2] A.P. Bartók, R. Kondor, G. Csányi. Phys. Rev. B 87, 184115 (2013).
[3] A.P. Bartók, M.C. Payne, R. Kondor, G. Csányi. Phys. Rev. Lett. 104, 136403 (2010).

Installation

For more detailed info on download, installation, etc., you can visit the TurboGAP wiki.

To get the TurboGAP code and the necessary soap_turbo routines, do a recursive git clone:

git clone --recursive http://github.com/mcaroba/turbogap.git /turbogap/source/directory

Where /turbogap/source/directory is the directory where you're putting the TurboGAP source code. To build the TubogGAP binary and library, you need to select the options that best match your architecture, by editing this line in the Makefile:

include makefiles/Makefile.Ubuntu_gfortran_mpi

A list of example makefiles is provided under the makefiles/ directory. Once you are happy with your Makefile, to build the code just type

make

Then add /turbogap/source/directory/bin/ to your path. If you need to rebuild the code, you can make clean; make or make deepclean; make.

Running TurboGAP

TurboGAP can be used to run static (single-point) calculations (turbogap predict) or molecular dynamics (turbogap md). For details, documentation and up-to-date information refer to the TurboGAP wiki.

Attribution

When using TurboGAP, you should give attribution to the TurboGAP author(s). The appropriate way to do that is to provide a link to the TurboGAP website and, if you publish results obtained using TurboGAP or the soap_turbo library, even if it is through one of its external interfaces, you should cite:

Miguel A. Caro. Optimizing many-body atomic descriptors for enhanced computational performance of machine learning based interatomic potentials. Phys. Rev. B 100, 024112 (2019).

In addition, you should cite any other relevant literature and code websites (e.g., the original SOAP/GAP papers) as appropriate.