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feat: support the deepmd-kit v3 #207

Merged
merged 56 commits into from
Mar 30, 2024
Merged

feat: support the deepmd-kit v3 #207

merged 56 commits into from
Mar 30, 2024

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zjgemi
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@zjgemi zjgemi commented Mar 28, 2024

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zjgemi and others added 30 commits August 21, 2023 15:13
@zjgemi
specify machine group to run CI test
10773e9 
Signed-off-by: zjgemi <liuxin_zijian@163.com>
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Merge branch 'master' of github.com:zjgemi/dpgen2
820acc6
@zjgemi
add support for deepmd-pytorch
0a42f2b 
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add wf name to config; log error before raise Error for better format
90f3b93 
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Merge branch 'wfname-and-exception' into deepmd-pytorch
0c633c6
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add support for fpop ABACUS
5ef9a92 
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Merge branch 'integrate-fpop' into deepmd-pytorch
20d96cc
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merge test.yml
aa54843 
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fix merge bug
164c45a 
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add args method to FpOpAbacusInputs and RunFpOpAbacus; try to import …
81ffa0b 
…fpop

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Merge branch 'integrate-fpop' of github.com:zjgemi/dpgen2 into integr…
4cea535 
…ate-fpop
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Merge branch 'integrate-fpop' into deepmd-pytorch
7f61ac3
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fix configuration_prefix
2093d40 
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Merge branch 'integrate-fpop' into deepmd-pytorch
43e55d0
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fpop does not support multisystem as confs
1fbef60 
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Merge branch 'integrate-fpop' into deepmd-pytorch
bfe4217
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remove atom types with 0 atom from type map, for abacus need pp_files…
a07a6d5 
… for all atom types in the type map

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Merge branch 'integrate-fpop' into deepmd-pytorch
05961e4
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try to import fpop
765446c 
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Merge branch 'integrate-fpop' of github.com:zjgemi/dpgen2 into integr…
781d2a8 
…ate-fpop
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Merge branch 'integrate-fpop' into deepmd-pytorch
703c1e5
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Merge branch 'master' into deepmd-pytorch
cca194f
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resolve conflicts
a4e85f4 
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add restart of dp train for 2 cases:
5198337 
1. Bohrium job rescheduled
2. running either locally or with HPC context by dispatcher in debug mode

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Merge branch 'master' into deepmd-pytorch
10645b8
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support valid data
3dc44f9 
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support multitask
d764c22 
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zjgemi and others added 21 commits January 26, 2024 09:18
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allow executor in debug mode
dac14df 
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Merge branch 'master' into deepmd-pytorch
7a307ef
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transfer deepmd_pytorch to deepmd-kit v3
c2ba028 
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Merge branch 'master' into deepmd-v3
77002b1
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fix merge
10ba65a 
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model.pt -> model.ckpt.pt
a409d47 
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handle extension of DP models correctly
201812d 
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sort reused steps whose startedAt are identical by key
0da3190 
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sort reused steps whose startedAt are identical by key in resubmit
d9f9255 
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fix dpgen and multitask-dpgen for deepmd v3
8ab3605 
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Merge branch 'sort-keys' into deepmd-v3
2243bc7
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fix multitask init model
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fix UT
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fix UT and pyright
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fix UT
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fix UT
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Merge branch 'deepmd-v3' of github.com:zjgemi/dpgen2 into deepmd-v3
a6f3462
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codecov bot commented Mar 28, 2024 •
edited

Codecov Report

Attention: Patch coverage is 53.89610% with 71 lines in your changes are missing coverage. Please review.

Project coverage is 84.52%. Comparing base (fa4a4cf) to head (1c12011).
Report is 8 commits behind head on master.

Files Patch % Lines
dpgen2/entrypoint/submit.py 20.00% 32 Missing ⚠️
dpgen2/op/run_dp_train.py 62.06% 22 Missing ⚠️
dpgen2/op/run_lmp.py 61.76% 13 Missing ⚠️
dpgen2/op/prep_dp_train.py 69.23% 4 Missing ⚠️
Additional details and impacted files 
@@            Coverage Diff             @@
##           master     #207      +/-   ##
==========================================
- Coverage   85.61%   84.52%   -1.09%     
==========================================
  Files          92       92              
  Lines        4852     4957     +105     
==========================================
+ Hits         4154     4190      +36     
- Misses        698      767      +69

☔ View full report in Codecov by Sentry.
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@wanghan-iapcm wanghan-iapcm changed the title Deepmd v3 feat: support the deepmd-kit v3 Mar 28, 2024
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wanghan-iapcm reviewed Mar 28, 2024
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could you please provide an example input script for the deepmd-kit v3 dpgen?

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@zjgemi
fix system prefix and expand_sys_str
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Signed-off-by: zjgemi <liuxin_zijian@163.com>
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add deepmd v3 examples
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zjgemi commented Mar 29, 2024 •
edited

could you please provide an example input script for the deepmd-kit v3 dpgen?

Examples have been added in https://github.com/zjgemi/dpgen2/tree/deepmd-v3/examples/water.

@wanghan-iapcm wanghan-iapcm merged commit f2e1d59 into deepmodeling:master Mar 30, 2024
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@njzjz njzjz linked an issue Mar 30, 2024 that may be closed by this pull request
Support different backends for DeePMD-kit #186
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Support different backends for DeePMD-kit
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