New features
- support dispatcher executor by @wanghan-iapcm in #83
- dflow debug mode by @zjgemi in #88
- Template lammps task group by @wanghan-iapcm in #90
- support bohrium platform by @wanghan-iapcm in #102
- implement Gaussian by @njzjz in #100
- support no pbc calculation by @wanghan-iapcm in #104
- Support some dflow.Workflow commands by @wanghan-iapcm in #112
- Replace the scheduler in the old workflow by the new one by @wanghan-iapcm in #114
- Skip train when the init model is provided by @wanghan-iapcm in #116
Enhancements
- migrate from setup.py to pyproject.toml by @wanghan-iapcm in #86
- Move vasp inputs to fp_config by @wanghan-iapcm in #85
- change upload_python_package to upload_python_packages. by @wanghan-iapcm in #93
- bump setuptools to >=61 by @njzjz in #96
- accelerate the speed of making task by @Angel-Jia in #95
- refactor fp. easier to implement new fp methods by @wanghan-iapcm in #98
- refactor configurations by @wanghan-iapcm in #103
- refactor configuration selection by @wanghan-iapcm in #109
- [ImgBot] Optimize images by @imgbot in #105
- Use the dflow run_command by @wanghan-iapcm in #115
Bug fixings
- fix docstring of submit script arguments by @wanghan-iapcm in #80
- Add dflow config link by @wanghan-iapcm in #81
- Fix resubmit, only reuse steps of the lowest level by @wanghan-iapcm in #82
- fix bug of init data by @wanghan-iapcm in #87
- fixed bug in config by @Angel-Jia in #89
- fix bug of FatalError by @Angel-Jia in #91
- fix type hints errors; add type checker by @njzjz in #92
- fix codecov by @njzjz in #97
- fix: dargs.Arguments -> dargs.Argument by @njzjz in #101
- implement download checkpoint by @wanghan-iapcm in #106
- Fix bugs by @wanghan-iapcm in #107
- replace
distutils.version.LooseVersion
bypackaging.version.Version
by @njzjz in #108 - Remove traj_fmt by @wanghan-iapcm in #110
- rm naive exploration report by @wanghan-iapcm in #111
- fix: retry_on_transient_error should be int by @wanghan-iapcm in #113
New Contributors
Full Changelog: v0.0.6...v0.0.7