Skip to content

Adding more testing, proper serialization, and misc. bugfixes - #10

Open
andrewsalij wants to merge 2 commits into
the-matter-lab:mainfrom
lanl:dev
Open

Adding more testing, proper serialization, and misc. bugfixes #10
andrewsalij wants to merge 2 commits into
the-matter-lab:mainfrom
lanl:dev

Conversation

@andrewsalij

@andrewsalij andrewsalij commented Jan 26, 2026

Copy link
Copy Markdown

This fixes a number of edge cases with group-selfies as well as introduces more comprehensive testing. Notably, GroupSELFIES indexing alphabets may be chosen (this has been changed to default to the 16-character SELFIES alphabet), though all behavior should be backwards compatible with the old index alphabet.

Within a virtual environment, it may be seen that all tests pass via

pip install .["test"]
pytest tests

The advanced.csv includes some cases that used to fail for us before fixing certain edge cases.

Apologies for the relatively large amounts of changes--we've been maintaining a separate internal fork from which this public fork includes the main changes without our CI/CD and build changes.

asalij added 2 commits January 26, 2026 13:19
…it explicit valence calling, essential set text reading resource leak
@andrewsalij

Copy link
Copy Markdown
Author

These changes are compatibly-licensed (Apache 2.0) and under copyright by Triad National Security, LLC, under open source release #O5007.

© 2026. Triad National Security, LLC. All rights reserved.
This program was produced under U.S. Government contract 89233218CNA000001 for Los Alamos National Laboratory (LANL), which is operated by Triad National Security, LLC for the U.S. Department of Energy/National Nuclear Security Administration. All rights in the program are reserved by Triad National Security, LLC, and the U.S. Department of Energy/National Nuclear Security Administration. The Government is granted for itself and others acting on its behalf a nonexclusive, paid-up, irrevocable worldwide license in this material to reproduce, prepare. derivative works, distribute copies to the public, perform publicly and display publicly, and to permit others to do so.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant