v0.0.7

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 by packaging.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

• @zjgemi made their first contribution in #88
• @imgbot made their first contribution in #105

Full Changelog: v0.0.6...v0.0.7

v0.0.6

New features:

• Implement workflow watcher (#74)
• support parallelism in step_config (#75)

Enhancements:

• New format of submit input. add dargs check. (#78)
• Add documentation for commands and input scripts (#79)

Bug fixings:

• fix bugs of import functions (#76)
• fix bugs in type hints (#77)

v0.0.5

New features:

• support resubmit (#62)
• show status of workflows (#71)

Enhancements:

• support environmental variables in op template (#63)
• add almg example (#65)
• update param_CH4_deepmd-kit-2.1.1.json (#67)
• Use big param for scheduler, lmp_task_grp and vasp_inputs (#68 #69 )
• print step keys in nice format (#70)

Bug fixings:

• Fix bug: the iter_data dir is not made when the fp output is empty (#61)

v0.0.4

New features:

• tools for generating alloy confs (#46 #47 )

Enhancements:

• add LGPL-3.0 license (#50)
• log the std err of dp train (#52)
• add docs for api and args (#51 #56 )
• provide potcars by a map (#54)
• expand init data system if it is a str (#55)

Bug fixings:

• Fix typo for Lebesgue (#40)
• fix bug of creating executor (#41)
• correct the way of passing type_map to dpdata.MultiSystems (#42)
• fix bug in select conf. should set type_map when loading lmp traj (#43)
• pass conv accuracy and max numb iter to submit (#44)
• fix bug of setting n_sample in a job (#48)
• raise fatal error and print error message when the iter is not converged and the candidate ratio is 0 (#49)
• Fix some step configs in submit (#45)
• support provide lattice as a list (#53)

v0.0.3

New feature:

• Implement step configuration (#38)

Enhancement:

• VaspInputs changed from Parameter to Artifact (#31)
• vasp command run in shell. print out and err msg when vasp fails (#32)
• update submit. create empty dir when no data is selected (#33)
• print error and output messages at dp train fatal error (#35)
• make the init model optional artifact (#36 #37 )
• implement exploration report by BigParameter (#39)

Bug fixings

• Fix bugs: running lmp and loading traj in conf selection (#30)

v0.0.2

Breaking change:

• Pass scheduler as an artifact (#29)

Enhancements:

• improves on the workflows (#21)
• set default image of UTs in the context (#22)
• Refact ConfSelectorLammpsFrames (#23)
• mv trust_level_stage_scheduler to converge_check_stage_scheduler. input selector rather than trust level (#24)
• Add default image and host constants (#25)

Bug fixings:

• fix bugs in submit.py and run_lmp.py (#27)

v0.0.1

Very first release of dpgen2.