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V1.0 #38

Merged
merged 79 commits into from
Sep 25, 2023
Merged

V1.0 #38

merged 79 commits into from
Sep 25, 2023

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ZLI-afk
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@ZLI-afk ZLI-afk commented Sep 21, 2023

New Features Update (v1.0.0)

  • Decouple property calculation into individual sub-workflow for convenience of further custom of complex property function
  • 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 custom suffix of property calculation directory so that multi test with same property templete but different settings can be run within one workflow
  • Refactor and optimize the command line interaction
  • Enhance robustness for a variety of use scenarios, especially for the local debug mode.

ZLI-afk added 30 commits July 24, 2023 17:41
@ZLI-afk
Merge pull request #17 from ZLI-afk/devel
c4f0832 
Devel to main
@ZLI-afk
Merge branch 'deepmodeling:main' into main
7954612
@ZLI-afk
Merge pull request #18 from ZLI-afk/devel
ca4b0c4 
Devel
@ZLI-afk
Merge pull request #20 from ZLI-afk/devel
7ae91bf 
Devel
@ZLI-afk
Merge branch 'deepmodeling:main' into main
2933632
@ZLI-afk
add relaxation_op.py and RunLAMMPS.py
fc09f9a
@ZLI-afk
add op package
159721b
@ZLI-afk
save workspace
0c469f8
@ZLI-afk
add SimplePropertyFlow.py
c9d51d6
@ZLI-afk
save point
5ca5c8b
@ZLI-afk
save pre-debug checkpoint
99e0251
@ZLI-afk
save pre-debug checkpoint2
e4bb4ed
@ZLI-afk
Merge branch 'deepmodeling:main' into main
04d9e00
@ZLI-afk
add first successful version
ce0509d
@ZLI-afk
Merge pull request #21 from ZLI-afk/devel
d0d80b0 
Devel
@ZLI-afk
Merge branch 'deepmodeling:main' into main
aea1c0d
@ZLI-afk
Merge pull request #22 from ZLI-afk/main
3615680 
main to level
@ZLI-afk
fix issue not retrieve relaxation during joint mode
8116180
@ZLI-afk
fix issue not retrieve relaxation during joint mode
606013f
@ZLI-afk
pass vasp flow test
c1e8969
@ZLI-afk
add RelaxationFlow.py
2d8fe68
@ZLI-afk
finish superop definition
c7bb508
@ZLI-afk
chore: simplify codes
08151b1
@ZLI-afk
chore: simplify codes
f1e0e5f
@ZLI-afk
chore: simplify codes
59240a5
@ZLI-afk
add FlowFactory.py
6726515
@ZLI-afk
refactor local_path passing way
3644cb6
@ZLI-afk
complete all components
b801282
@ZLI-afk
pass relaxation workflow on Bohrium
88ad17b
@ZLI-afk
Delete apex/lib/__pycache__ directory
e29cec9
@ZLI-afk
chore: enhance job state log info
6305c50
@ZLI-afk
chore: revise structure.py file name
8cae04a
@ZLI-afk
feat: enhance multi workflow path input
0924c48
@ZLI-afk
docs: update README.md and examples
29adff5
@ZLI-afk
chore: change "command" into "run_command" in machine.json
2a1374e
@ZLI-afk
feat: support "debug_workdir" in debug mode of pydflow>=1.7.83
6addc60
@ZLI-afk
feat: support "debug_workdir" in debug mode of pydflow>=1.7.83
3b15fae
@ZLI-afk
feat: support "debug_workdir" in debug mode of pydflow>=1.7.83
16a932e
@ZLI-afk
fix: bugs related to incorrect key name
98cc9f5
@ZLI-afk
fix: bugs related to conf dir retrieving by collector
cf0eee9
@ZLI-afk
docs: add example of machine.json in README.md
83c40ce
@ZLI-afk
docs: revise image name in examples
141ba21
@ZLI-afk
chore: extent context_type name alias
2f4ea73
@ZLI-afk
fix: fix bugs related to quick local context machine dict
79de38f
@ZLI-afk
feat: add clean_asynchronously in config
e9e9a69
@ZLI-afk
fix: add dpdata.__path__ to upload python package
23592e0
@ZLI-afk
feat: add 'dispatcher_command' and 'dispatcher_remote_command'
aff869e
@ZLI-afk
fix: add default value of dispatcher_command = "python3"
d55b0fa
@ZLI-afk
resolve conflicts of v1.0 merge
ecf1e70
@ZLI-afk
delete script in setup.py
e62a758
@ZLI-afk
fix: error of copy failure of glob conf path input
5549413
@ZLI-afk
refract: modify config.py via @DataClass
920a3ea
@ZLI-afk
feat(fix): upload apex package to argo
cb2740a
@ZLI-afk
docs: update global_hpc.json in lammps example
f4f251a
@ZLI-afk
chore: delete unnecessary print out
3c4ee38
@ZLI-afk
refract: modify config.py via DataClass
fe01c4d
@ZLI-afk
chore: revise default debug_pool_workers from -1 to 1
876d991
@kevinwenminion kevinwenminion merged commit d89906c into deepmodeling:devel-1.0 Sep 25, 2023
kevinwenminion pushed a commit that referenced this pull request Apr 10, 2024
@ZLI-afk
Merge pull request #38 from deepmodeling/devel-1.2.0
9f27c44 
Merge pull request #56 from ZLI-afk/v1.2
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@kevinwenminion kevinwenminion kevinwenminion approved these changes

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@ZLI-afk @kevinwenminion