Release History¶

2.0.0 — 2026-04-15¶

Package renamed from HTPolyNet to htpolynet (fully lowercase) for PEP 8 compliance and PyPI consistency.
Apptainer/Singularity container support: HTPolyNet is now distributed as a .sif image for reproducible execution on HPC clusters without manual dependency installation.
New gen-slurm-script subcommand generates a ready-to-submit SLURM batch script from an htpolynet YAML config file. Key features:
- Containerized execution via Apptainer by default (--native option for bare-metal installs).
- GPU awareness: --nv flag is added automatically when gres contains gpu.
- Persistent SLURM settings in a slurm: section of the config file; CLI flags override them.
- Pass-through support for non-standard #SBATCH directives.
Runtime now logs the HTPolyNet git commit hash at startup, with a warning when uncommitted changes are present.
Fixed chain-expansion bug: bond-chain ChainManager was not rebuilt for monomers on the fetch path, causing bondchain_expand_reactions to produce no chain-extended oligomers in runs that reused cached parameterizations.

minimum_bondcycle_length parameter added to allow for cyclic polymerization above a certain threshold length.
Bugfixes:
- Rings not transferred from monomer templates if they are pre-parameterized.
- Atom indexes in bondchain structure not remapped after atom deletion.

Uses chordless_cycles to find rings; ringidx is no longer a unique atom attribute; improved ring-pierce detection.