Dpgen2

Latest version: v0.0.7

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0.0.6

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)
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0.0.5

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)

0.0.4

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)

0.0.3

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)

0.0.2

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)

0.0.1

Very first release of dpgen2.

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