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V1.0 #38

Merged
merged 79 commits into from
Sep 25, 2023
Merged

V1.0 #38

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c4f0832
Merge pull request #17 from ZLI-afk/devel
ZLI-afk Jul 24, 2023
7954612
Merge branch 'deepmodeling:main' into main
ZLI-afk Jul 24, 2023
ca4b0c4
Merge pull request #18 from ZLI-afk/devel
ZLI-afk Aug 16, 2023
7ae91bf
Merge pull request #20 from ZLI-afk/devel
ZLI-afk Aug 18, 2023
2933632
Merge branch 'deepmodeling:main' into main
ZLI-afk Aug 18, 2023
fc09f9a
add relaxation_op.py and RunLAMMPS.py
ZLI-afk Aug 20, 2023
159721b
add op package
ZLI-afk Aug 20, 2023
0c469f8
save workspace
ZLI-afk Aug 21, 2023
c9d51d6
add SimplePropertyFlow.py
ZLI-afk Aug 21, 2023
5ca5c8b
save point
ZLI-afk Aug 22, 2023
99e0251
save pre-debug checkpoint
ZLI-afk Aug 23, 2023
e4bb4ed
save pre-debug checkpoint2
ZLI-afk Aug 24, 2023
04d9e00
Merge branch 'deepmodeling:main' into main
ZLI-afk Aug 24, 2023
ce0509d
add first successful version
ZLI-afk Aug 24, 2023
d0d80b0
Merge pull request #21 from ZLI-afk/devel
ZLI-afk Aug 24, 2023
aea1c0d
Merge branch 'deepmodeling:main' into main
ZLI-afk Aug 24, 2023
3615680
Merge pull request #22 from ZLI-afk/main
ZLI-afk Aug 24, 2023
8116180
fix issue not retrieve relaxation during joint mode
ZLI-afk Aug 24, 2023
606013f
fix issue not retrieve relaxation during joint mode
ZLI-afk Aug 24, 2023
c1e8969
pass vasp flow test
ZLI-afk Aug 26, 2023
2d8fe68
add RelaxationFlow.py
ZLI-afk Aug 26, 2023
c7bb508
finish superop definition
ZLI-afk Aug 26, 2023
08151b1
chore: simplify codes
ZLI-afk Aug 27, 2023
f1e0e5f
chore: simplify codes
ZLI-afk Aug 29, 2023
59240a5
chore: simplify codes
ZLI-afk Aug 29, 2023
6726515
add FlowFactory.py
ZLI-afk Aug 29, 2023
3644cb6
refactor local_path passing way
ZLI-afk Aug 29, 2023
b801282
complete all components
ZLI-afk Sep 5, 2023
88ad17b
pass relaxation workflow on Bohrium
ZLI-afk Sep 5, 2023
e29cec9
Delete apex/lib/__pycache__ directory
ZLI-afk Sep 5, 2023
50b35e4
Delete apex/__pycache__ directory
ZLI-afk Sep 5, 2023
5fa8815
Delete apex/superop/__pycache__ directory
ZLI-afk Sep 5, 2023
0797b12
Delete apex/op/__pycache__ directory
ZLI-afk Sep 5, 2023
b38c60f
Delete apex/core/__pycache__ directory
ZLI-afk Sep 5, 2023
a638a84
Delete apex/core/calculator/lib/__pycache__ directory
ZLI-afk Sep 5, 2023
3b7ff95
Delete apex/core/calculator/__pycache__ directory
ZLI-afk Sep 5, 2023
7de328c
Delete apex/core/lib/__pycache__ directory
ZLI-afk Sep 5, 2023
76ca830
Delete apex/core/property/__pycache__ directory
ZLI-afk Sep 5, 2023
c7e87c2
pass lammps test on Bohrium and the single step mode
ZLI-afk Sep 7, 2023
bc38e14
support non-local directory submit and multi-submit with one command
ZLI-afk Sep 7, 2023
540401b
support run step test mode
ZLI-afk Sep 9, 2023
6309618
fix bugs related to slurm batch type
ZLI-afk Sep 10, 2023
6423785
feat: support group_size and pool_size in run tasks slices
ZLI-afk Sep 11, 2023
47795f6
add header (doge and rainbow cat)
ZLI-afk Sep 11, 2023
84c5172
add header (doge and rainbow cat)
ZLI-afk Sep 11, 2023
2c06d5a
add header (doge and rainbow cat)
ZLI-afk Sep 12, 2023
ffdd76e
chore: pass all unittests
ZLI-afk Sep 12, 2023
10ffdb6
fix: bug of wrong path to 'element.out'
ZLI-afk Sep 12, 2023
5a072d7
chore: add log info for retrieving finished tasks
ZLI-afk Sep 12, 2023
5012f4f
chore: add log info for retrieving finished tasks
ZLI-afk Sep 12, 2023
d828734
chore: add log info for retrieving finished tasks
ZLI-afk Sep 12, 2023
fbf7f75
chore: change warning info to logging.warning
ZLI-afk Sep 13, 2023
6305c50
chore: enhance job state log info
ZLI-afk Sep 13, 2023
8cae04a
chore: revise structure.py file name
ZLI-afk Sep 13, 2023
0924c48
feat: enhance multi workflow path input
ZLI-afk Sep 13, 2023
29adff5
docs: update README.md and examples
ZLI-afk Sep 15, 2023
2a1374e
chore: change "command" into "run_command" in machine.json
ZLI-afk Sep 15, 2023
6addc60
feat: support "debug_workdir" in debug mode of pydflow>=1.7.83
ZLI-afk Sep 16, 2023
3b15fae
feat: support "debug_workdir" in debug mode of pydflow>=1.7.83
ZLI-afk Sep 16, 2023
16a932e
feat: support "debug_workdir" in debug mode of pydflow>=1.7.83
ZLI-afk Sep 16, 2023
98cc9f5
fix: bugs related to incorrect key name
ZLI-afk Sep 16, 2023
cf0eee9
fix: bugs related to conf dir retrieving by collector
ZLI-afk Sep 16, 2023
83c40ce
docs: add example of machine.json in README.md
ZLI-afk Sep 18, 2023
141ba21
docs: revise image name in examples
ZLI-afk Sep 18, 2023
2f4ea73
chore: extent context_type name alias
ZLI-afk Sep 18, 2023
79de38f
fix: fix bugs related to quick local context machine dict
ZLI-afk Sep 18, 2023
e9e9a69
feat: add clean_asynchronously in config
ZLI-afk Sep 18, 2023
23592e0
fix: add dpdata.__path__ to upload python package
ZLI-afk Sep 18, 2023
aff869e
feat: add 'dispatcher_command' and 'dispatcher_remote_command'
ZLI-afk Sep 18, 2023
d55b0fa
fix: add default value of dispatcher_command = "python3"
ZLI-afk Sep 19, 2023
ecf1e70
resolve conflicts of v1.0 merge
ZLI-afk Sep 20, 2023
e62a758
delete script in setup.py
ZLI-afk Sep 20, 2023
5549413
fix: error of copy failure of glob conf path input
ZLI-afk Sep 21, 2023
920a3ea
refract: modify config.py via @dataclass
ZLI-afk Sep 21, 2023
cb2740a
feat(fix): upload apex package to argo
ZLI-afk Sep 21, 2023
f4f251a
docs: update global_hpc.json in lammps example
ZLI-afk Sep 21, 2023
3c4ee38
chore: delete unnecessary print out
ZLI-afk Sep 21, 2023
fe01c4d
refract: modify config.py via DataClass
ZLI-afk Sep 22, 2023
876d991
chore: revise default debug_pool_workers from -1 to 1
ZLI-afk Sep 22, 2023
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320 changes: 201 additions & 119 deletions README.md
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201 changes: 0 additions & 201 deletions apex/ABACUS_flow.py
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