v1.2.0

What's Changed

• V1.0.2 by @ZLI-afk in #45
• 1.0.2-compatible with Bohrium App by @kevinwenminion in #46
• v1.1.1 by @ZLI-afk in #47
• Devel 1.0 by @kevinwenminion in #48
• 1.1.1 add phonon spectrum calculations by @kevinwenminion in #49
• CI: Bump codecov/codecov-action from v3 to v4 by @njzjz-bot in #51
• CI: Setup Dependabot for GitHub Actions by @njzjz-bot in #52
• merge from main by @kevinwenminion in #54
• V1.2 by @ZLI-afk in #53
• add logo.png & update README.md by @ZLI-afk in #55
• Refine relaxation and property calculations; update readme and examples. by @kevinwenminion in #60
• fix some phonon calculation bugs with dp potential type by @chunweizhu in #58
• Merge conflicts resolved pr of v1.2 by @ZLI-afk in #56
• Update reporter UI picture by @ZLI-afk in #61
• feats(ABACUS): auto convert POSCAR to STRU; auto fill pp_file name to… by @ZLI-afk in #63
• refine infomation print by @kevinwenminion in #65
• V1.2 update by @ZLI-afk in #64
• CI: Mirror the repository to Gitee by @njzjz-bot in #62
• version 1.2.0 by @kevinwenminion in #66

New Contributors

• @njzjz-bot made their first contribution in #51
• @chunweizhu made their first contribution in #58

Full Changelog: v1.0.1...v1.2.0

v1.0.1

New features and enhancements

• Decouple property calculations into individual sub-workflow to facilitate the customization of complex property functions
• Support one-click parallel submission of multiple workflows
• Support run step in the single step test mode (Interaction method similar to auto_test)
• Allow user to adjust concurrency for task submission via group_size and pool_size
• Allow user to customize suffix of property calculation directory so that multiple tests with identical property templates but different settings can be run within one workflow
• Refactor and optimize the command line interaction
• Enhance robustness across diverse use scenarios, especially for the local debug mode

Contributors

@ZLI-afk @kevinwenminion

What's Changed

• chore: revise README.md by @ZLI-afk in #30
• Devel by @kevinwenminion in #31
• Devel by @kevinwenminion in #32
• Devel update by @ZLI-afk in #33
• Devel by @kevinwenminion in #35
• Devel by @kevinwenminion in #34
• V1.0 by @ZLI-afk in #38
• minor changes in README by @kevinwenminion in #39
• V1.0 by @ZLI-afk in #40
• docs: update version to 1.0.1 and publish to pypi by @ZLI-afk in #41
• Devel 1.0 by @kevinwenminion in #42
• docs: update version in README.md by @ZLI-afk in #43
• Devel 1.0 by @kevinwenminion in #44

Full Changelog: v0.1.0...v1.0.1

v1.0.0-beta

New features and enhancements

• Decouple property calculations into individual sub-workflow to facilitate the customization of complex property functions
• Support one-click parallel submission of multiple workflows
• Support run step in the single step test mode (Interaction method similar to auto_test)
• Allow user to adjust concurrency for task submission via group_size and pool_size
• Allow user to customize suffix of property calculation directory so that multiple tests with identical property templates but different settings can be run within one workflow
• Refactor and optimize the command line interaction
• Enhance robustness across diverse use scenarios, especially for the local debug mode

Contributors

@ZLI-afk @kevinwenminion

What's changed

• chore: revise README.md by @ZLI-afk in #30
• Devel by @kevinwenminion in #31
• Devel by @kevinwenminion in #32
• Devel update by @ZLI-afk in #33
• Devel by @kevinwenminion in #35
• Devel by @kevinwenminion in #34
• V1.0 by @ZLI-afk in #38
• minor changes in README by @kevinwenminion in #39
• V1.0 by @ZLI-afk in #40

Full Changelog: v0.1.0...v1.0.0-beta

v0.1.0

New features

• Support Gamma line (generalized stacking fault energy) calculations for BCC, FCC, and HCP.

Enhancements

• Interstitial calculations for FCC.
• User manual Readme file.

Contributors

@ZLI-afk @kevinwenminion

What's Changed

• fix hard-coded issue in post OPs by @ZLI-afk in #4
• add single step debug mode by @ZLI-afk in #7
• fix: revise key of Step to lowercase by @ZLI-afk in #10
• feat: add local debug mode by @ZLI-afk in #12
• fix: update function name of VASP.py meet API change of Pymatgen>=v20… by @ZLI-afk in #15
• update readme by @kevinwenminion in #19
• fix bug for eam/alloy by @kevinwenminion in #22
• docs by @ZLI-afk in #26
• support hcp structure for Gamma line calculation by @ZLI-afk in #28

Full Changelog: https://github.com/deepmodeling/APEX/commits/v0.1.0