feat: add verbose option to Relaxer.relax by yanghan234 · Pull Request #152 · microsoft/mattersim

yanghan234 · 2026-04-22T13:49:38Z

Summary

Fixes #59 — adds a verbose: bool = True parameter to Relaxer.relax() to control optimizer output.

relax.py: Added verbose param. When False, optimizer output is suppressed via contextlib.redirect_stdout. Default is True (backward compatible).
test_relax.py: Rewritten from unittest to pytest style. Uses shared fixtures (si_diamond_cubic, si_diamond, perturb). Added 4 verbose tests alongside the original 4 relaxation tests.

relaxer = Relaxer()
relaxer.relax(atoms, verbose=False)  # silent
relaxer.relax(atoms, verbose=True)   # default, prints progress

Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>

yanghan234 force-pushed the fix/issue-59-relaxer-verbose branch 3 times, most recently from 0ab293f to 22863aa Compare April 22, 2026 14:08

feat: add verbose option to Relaxer.relax (#59)

14b4dcc

Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>

yanghan234 force-pushed the fix/issue-59-relaxer-verbose branch from 22863aa to 14b4dcc Compare April 22, 2026 14:11

yanghan234 marked this pull request as ready for review April 22, 2026 14:19

yanghan234 merged commit c765bfd into main Apr 22, 2026
7 checks passed

yanghan234 deleted the fix/issue-59-relaxer-verbose branch April 22, 2026 14:19