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dprc: add restart_from_iter option #1322

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merged 4 commits into from
Sep 4, 2023

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njzjz
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@njzjz njzjz commented Sep 1, 2023

Add the restart_from_iter option in each iteration of DPRc simulations to restart from a previous iteration instead of initial structures.

njzjz and others added 4 commits September 1, 2023 16:04
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
(cherry picked from commit 6329cee)
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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codecov bot commented Sep 1, 2023

Codecov Report

Patch coverage: 100.00% and project coverage change: +0.20% 🎉

Comparison is base (2b6fecf) 48.24% compared to head (467d235) 48.45%.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #1322      +/-   ##
==========================================
+ Coverage   48.24%   48.45%   +0.20%     
==========================================
  Files          82       82              
  Lines       14601    14606       +5     
==========================================
+ Hits         7044     7077      +33     
+ Misses       7557     7529      -28     
Files Changed Coverage Δ
dpgen/generator/arginfo.py 100.00% <100.00%> (ø)
dpgen/generator/run.py 67.59% <100.00%> (+1.03%) ⬆️

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we may want to explicitly say in the doc that the restart_from_iter only support dprc with amber.

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njzjz commented Sep 4, 2023

This argument is inside the amber variant, so the path should be clear.

BTW, I found the documentation is down...

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njzjz commented Sep 4, 2023

BTW, I found the documentation is down...

It seems that the error is caused by sphinx-doc/sphinx#11662

@wanghan-iapcm wanghan-iapcm merged commit 317c674 into deepmodeling:devel Sep 4, 2023
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2 participants