v0.2.18

What's Changed

New features

• add psi4/inp format by @njzjz in #564
• QE: Support output files without stress by @Yi-FanLi in #572
• Add new format for OpenMX by @shigeandtomo in #585 #619
• Orca support by @hl2500 in #597
• add ASE's traj support by @thangckt in #614
• add support for n2p2 data format by @Yi-FanLi in #627

Enhancement

• exclude docs and tests from sdist by @njzjz in #570
• add error message when Gaussian input orientation is missing by @njzjz in #568
• print detailed information on outcar reading failure by @wanghan-iapcm in #596
• Update the Plugin class docstring by @robinzyb in #601
• raise error instead of sys.exit by @njzjz in #569

Bugfix

• fix psi4 length conversion by @njzjz in #571
• fix vasp/xml errors when no virial is printed by @njzjz in #574
• fix duplicated elements in vasp/xml by @njzjz in #575
• fix a bug when reading the key block of STRU by @pxlxingliang in #591
• Fix bug when reading file in "pwmat/movement" format by @lhycms in #599
• Make improvements to the format for OpenMX by @shigeandtomo in #619
• fix virial in HybridDriver by @njzjz in #604

CI/CD

• move to ruff formatter by @njzjz in #565
• CI: Bump codecov/codecov-action from v3 to v4 by @njzjz-bot in #620
• CI: Setup Dependabot for GitHub Actions by @njzjz-bot in #621
• test with the latest Python version (3.12) by @njzjz in #618

New Contributors

• @Yi-FanLi made their first contribution in #572
• @shigeandtomo made their first contribution in #585
• @lhycms made their first contribution in #599
• @hl2500 made their first contribution in #597
• @thangckt made their first contribution in #614
• @njzjz-bot made their first contribution in #620

Full Changelog: v0.2.17...v0.2.18