v0.12.1

What's Changed

Breaking change

• breaking: use shlex.quote to quote shell commands by @njzjz in #1396
  Single quotes (') can be automatically escaped. One does not need to escape single quotes in command manually anymore. To those who have escaped single quotes in command manually, this is a breaking change.

Enhancement

• exclude docs and tests from sdist by @njzjz in #1385
• tests: add UT for run_model_devi by @njzjz in #1386
• throw error if training_iter0_model_path is not found by @njzjz in #1391
• pwscf: write floaing point number for atomic masses by @Yi-FanLi in #1387
• model devi: download LAMMPS log files for pimd by @Yi-FanLi in #1406
• only log the current iteration when restarting by @njzjz in #1420
• support collecting MultiSystems by @njzjz in #1422
• keep original model_devi.out files for pimd by @Yi-FanLi in #1472

Documentation

• docs: add links to external documentation by @njzjz in #1392
• docs: add the link for how to setup the conda environment by @njzjz in #1484
• fp: add document and example for Quantum Espresso by @Yi-FanLi in #1405
• dpgen simplify: add document for fp style pwscf by @Yi-FanLi in #1413

CI/CD

• CI: Setup Dependabot for GitHub Actions by @njzjz-bot in #1492
• CI: Bump codecov/codecov-action from v3 to v4 by @njzjz-bot in #1491

Bugfix

• Fix UTs destroyed by pymatgen's update by @Yi-FanLi in #1471
• Bugfix for pimd: sorting model_devi files by @Yi-FanLi in #1470
• issue1475: a small bug of iterdict (generator/lib/cp2k.py) by @yohsama in #1476

New Contributors

• @yohsama made their first contribution in #1476
• @njzjz-bot made their first contribution in #1492

Full Changelog: v0.12.0...v0.12.1