Mkphuthi/claude dev#55
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Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
…ith calculator dict
…lculators list of dicts
…th backward compat for calc_ids/template_calc_id
… dict instead of calc_id
… in ase_md examples
dry_run=True in sim_input writes all input files to disk without submitting the job. The flag is stripped from the written sim_input.yaml so subsequent runs execute normally without manual cleanup. Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
…face - CHANGELOG: document breaking calculator dict change, dry_run addition, calc_array backward compat, and job.py type annotation modernization - usage.rst: add dry_run param, add Specifying Calculators section with calc_id/calc_params examples, update Python code examples - workflows.rst: update all YAML examples to use calculator: calc_id: x; update calc_array docs to document new calculators/template_calculator params - pyproject.toml: 0.2.0 → 0.3.0 Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
… pylint to dev deps Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
… redundant static workflow - release.yaml: trigger only on v* tags, enable TestPyPI → PyPI pipeline, enable GitHub Release creation with Sigstore signing - docs.yaml: replace broken autodoc pip install with pip install -e ".[docs]", restrict triggers to main branch pushes/PRs, scope write permission to deploy step only - static.yaml: delete — redundant with docs.yaml gh-pages deployment Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
…n v3→v5 Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
The script uses bash array syntax (WORKDIRS=(...), ${WORKDIRS[$i]}) which
is incompatible with dash (the default sh on Ubuntu/GitHub Actions), causing
exit code 2. Switch shebang and debug command to bash.
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
Replaces bash-specific array syntax (WORKDIRS=(...), ${WORKDIRS[$i]}) with
a POSIX-compatible loop and counter, making the script portable to systems
where sh is dash or another non-bash shell.
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
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Major updates with the help of claude. See CHANGELOG.md