Third-party notices¶

SODA builds on scientific software developed by other projects. Its original code is distributed under the MIT License; incorporated code, external libraries, and model files retain their respective licenses.

This page summarizes the attribution recorded in the repository’s Third-Party Notices and reproduces the four upstream license texts stored with those notices. That document also identifies the individual SODA files derived from, inspired by, or adapted to each project. For references to include in a publication, see Citing SODA.

At a glance¶

Project	Contribution to SODA	Recorded license
EON	Components for atomistic optimization, saddle searches, and adaptive kinetic Monte Carlo.	BSD 3-Clause
EZGA	Evolutionary structure exploration through SODA’s EZGA adapters.	MIT
NEBScape	Geometry-pair preparation and transition-state search through SODA’s NEBScape adapters.	MIT
SAGE	Native structure and individual data types used by the EZGA integration.	Personal, academic, or non-commercial research use; commercial use requires written permission.

EON¶

SODA contains code derived in whole or in part from EON, SVN revision r2545. This archived revision identifies the upstream source used by SODA. The incorporated components include optimizers, saddle-search methods, atomic structures, potential interfaces, and AKMC state handling. Many have been substantially modified for SODA.

The EON provenance table maps the relevant SODA files to their upstream counterparts. It also distinguishes SODA’s local workflow-controller refactoring from identified EON-derived components. The citation guide lists the AKMC method paper and the 2014 EON software paper separately.

BSD 3-Clause License

Copyright (c) 2010, EON Development Team
All rights reserved.

Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are met:

1. Redistributions of source code must retain the above copyright notice, this
   list of conditions and the following disclaimer.

2. Redistributions in binary form must reproduce the above copyright notice,
   this list of conditions and the following disclaimer in the documentation
   and/or other materials provided with the distribution.

3. Neither the name of the copyright holder nor the names of its
   contributors may be used to endorse or promote products derived from
   this software without specific prior written permission.

THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

EZGA¶

SODA integrates EZGA through adapters for its engine, agents, populations, workers, and configuration. These adapters preserve reviewed EZGA behavior while SODA supplies MPI communication, execution, and HDF5 storage.

The reviewed distribution is ezga-lib==1.2.31. The recorded source reference is the PyPI distribution metadata; no reviewed EZGA Git commit is recorded in the notices. See the EZGA provenance table for the adapted interfaces and behavior.

Copyright © 2026 Juan Manuel Lombardi, Felix Riccius, Charles W.P. Pare, Hendrik H. Heenen, Karsten Reuter, and Christoph Scheurer. The retained license is reproduced below from third_party/ezga/LICENSE.

MIT License

Copyright (c) 2026 Juan Manuel Lombardi,
Felix Riccius,
Charles W.P. Pare,
Hendrik H. Heenen,
Karsten Reuter,
Christoph Scheurer

Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.

NEBScape¶

SODA integrates NEBScape through adapters for geometry-pair preparation, interpolation, and nudged elastic band calculations. These preserve the reviewed serial scientific behavior while SODA supplies in-memory data exchange, MPI execution, and HDF5 storage.

The reviewed source revision is 124b41add7a929a18b6fc58b367a51eed0d1c825. The installers select the Python distribution nebscape==0.3.1; the source revision is retained separately for provenance and the license reference. See the NEBScape provenance table for the adapters and settings derived from that review.

MIT License

Copyright (c) 2025 Jung Hyunwook

Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.

SAGE¶

SAGE (sage-lib) supplies the native Partition and AtomPositionManager data structures used to construct EZGA individuals from SODA’s atomic data. SODA’s EZGA installers pin sage-lib==0.1.9.29, the version whose license is retained here. The SAGE provenance entry records the bridge and the upstream source-distribution link.

SAGE has a separate license for personal, academic, or non-commercial research use. Commercial use requires prior written permission from its copyright holder. Redistribution is permitted only for non-commercial purposes and must retain the license and copyright notice. These terms apply to SAGE even though EZGA’s own license is MIT.

Copyright (c) 2026 Juan Manuel Lombardi (lombardi@fhi-berlin.mpg.de)

Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to use,
copy, and modify the Software for personal, academic, or non-commercial research
purposes only, subject to the following conditions:

1. The above copyright notice and this permission notice shall be included in
   all copies or substantial portions of the Software.

2. Commercial use — including but not limited to selling, licensing, or using
   the Software (or any derivative work) in a product or service that generates
   revenue — is strictly prohibited without prior written permission from the
   copyright holder.

3. Redistribution of the Software or derivative works, in source or binary
   form, is permitted only for non-commercial purposes and must retain this
   license and the copyright notice above.

4. The name of the author may not be used to endorse or promote products
   derived from this Software without specific prior written permission.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHOR BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN
ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.

For commercial licensing inquiries, contact: lombardi@fhi-berlin.mpg.de

Other libraries and model files¶

An installation also uses libraries selected by its build options and workflow. The four notices above cover the recorded source provenance and integrations; they are not a complete license inventory of every installed dependency.

Component	Role	License information
LAMMPS	Native simulation engine and potential evaluation.	GNU GPL v2 license text.
Eigen	C++ linear algebra.	Licensing overview; primarily MPL 2.0, with other licenses identified per file.
pybind11	C++/Python bindings.	BSD 3-Clause license.
cpptrace	Stack traces and diagnostics.	MIT license.
Lyra	Command-line argument parsing.	Boost Software License 1.0.
Catch2	C++ tests.	Boost Software License 1.0.
pincheck	HPC process/thread placement diagnostics.	MIT license.

MPI and HDF5 implementations, Python packages, GPU toolkits, and optional potential backends also carry their own notices. Consult the license files supplied with the versions installed on your machine.

For machine-learning potentials, check both the software license and the license accompanying the exact model checkpoint and any redistributed training data. For example, the MACE model listings identify licenses for individual model families; a package’s license alone does not describe every model it can load. The citation guide explains which scientific references to record with your model.