ASCENT — proprietary software, data and documentation Copyright (c) 2026 Dr. Michael F. Peintinger. All rights reserved. Except for separately licensed or third-party material identified in LICENSING.md, in its own notices or in its provenance records, this repository and everything built from it are proprietary and not open source. This covers the software (ascentlib, ascentapi, ascentweb, the ascent command line, the tools and tests), the benchmark specification, the database schema, the curated inputs, the measured results and reference values, the database and its snapshots, exports and published tables, and the documentation. It also covers the selection and arrangement of the compiled data and any database rights in it. Use, copying, modification, distribution and publication are permitted only as separately authorized in writing by the copyright holder. Access to this private repository, to a clone of it, or to a deployment or snapshot of it does not grant permission to publish, redistribute, sublicense or relicense any part of it, to include it in an open-source product or public dataset, or to use it to train or evaluate models outside work authorized by the copyright holder. Access to a hosted ASCENT service is governed by that service's terms of use in addition to this notice. Third-party material keeps its own terms. The licenses, notices and citation requirements that apply to it remain in force, and LICENSING.md lists the known categories. This notice does not revoke or replace those terms, and it does not claim ownership of facts, of published data, or of third-party programs whose output is recorded here. Any future publication of ASCENT or of a part of it, such as a paper, a dataset, a snapshot or the code, requires an explicit decision by the copyright holder. That decision states the license under which the published part is released. Until then, no part is published or licensed to anyone else. # Licensing scope ASCENT is private and proprietary until its publication. The [LICENSE](LICENSE) covers the original material of this repository: - **Software:** `src/ascentlib`, `src/ascentapi`, `src/ascentweb`, `ascent`, `tools/`, `tests/`, `db/` and `deploy/`. - **Benchmark definition:** `spec/`, including the systems, methods, tolerance classes and test sets. - **Measured record:** `results/` (runs, observables, checks, reference values and their history), the artifacts listed in `results/artifacts/`, and every database, snapshot, export, table and site built from them. - **Compilation:** the curation, selection and arrangement of the structures and inputs in `structures/`, `curated/`, `campaigns/` and `bases/`, and any database rights in it. - **Documentation:** `docs/`, `README.md`, `curated/*.md` and the `campaigns/` docs. ## Third-party material These keep their own terms. Cite them and preserve their notices where the data is used: - **Literature geometries:** `structures/sources/`. - `s22_paper_six`: Jurečka, Šponer, Černý and Hobza, *Phys. Chem. Chem. Phys.* **8**, 1985 (2006), doi:10.1039/B600027D, and its supporting information. - `thiel_paper_audit`: Schreiber, Silva-Junior, Sauer and Thiel, *J. Chem. Phys.* **128**, 134110 (2008), doi:10.1063/1.2889385, Appendix C. - `geometry_issue3`: the primary references named in its `manifest.json`. The provenance records in each directory (source PDF hashes, pages, retrieval dates) are part of the citation. - **Reference data and citations in `spec/`.** Values and systems taken from the literature are cited there (69 distinct DOIs, and the `citation` table built from them). The facts are not claimed; the compilation is. - **Basis sets:** - `bases/pob-tzvp-rev2/`: the published pob-TZVP-rev2 set, Vilela Oliveira, Laun, Peintinger and Bredow, *J. Comput. Chem.* (2019). - Other basis sets are referenced by name in `spec/bases.toml` and taken from the engines or the Basis Set Exchange at run time. Cite them as those sources require. - **Engine outputs:** `curated/**/output.out`, `campaigns/**/*.out` and the run bundles in the package registry. These were produced by third-party programs: ORCA, CRYSTAL23, PySCF and vibe-qc. They contain those programs' banners and the notices of their libraries (e.g. OpenBLAS). Using the programs is governed by their own licenses; this repository records their output and does not license the programs. - **Externally sourced decks:** the CRYSTAL cohesive-energy decks in `curated/crystal/` come from the `references-cohesive` set. The VASP r2SCAN twin generator in `tools/generators/` reads VASP-derived structures that are not stored here. Their origin is in `docs/collections/` and `curated/manifests/`. - **Python dependencies:** numpy, FastAPI, Uvicorn, argon2-cffi, pytest, httpx, PyYAML and psycopg are installed from their distributions under their own licenses. None is vendored here. ## Publication boundary - This repository is not mirrored or published, and is not an input of the loop's publication service. - Do not copy its code, data, snapshots or documentation into public repositories, packages, datasets, papers' supplementary material or model-training corpora without the copyright holder's written authorization. - A hosted deployment serves registered accounts under the service's terms of use; that does not publish the data. - When ASCENT is published, the copyright holder decides the license of each published part, for example the code, the dataset and the documentation, possibly under different licenses, and records it here. A change to this boundary needs that explicit decision. Keep this file and the LICENSE with any authorized internal copy.