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Add parameter 'srtab_file_path' so that one can use DP-ZBL potential successfully #918

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merged 22 commits into from
Dec 4, 2022

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Chengqian-Zhang
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Signed-off-by: Chenqqian Zhang 100290172+Chengqian-Zhang@users.noreply.github.com
Now there is a problem, if someone wants to use zbl potential, the energy table will not be copied into the task folder with input.json, I added a new parameter "srtab_file_path" , the user needs to write the path of the energy table, when generating the training task, this file will be copied into the task folder.

Signed-off-by: Chenqqian Zhang <100290172+Chengqian-Zhang@users.noreply.github.com>
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codecov-commenter commented Aug 25, 2022

Codecov Report

Base: 39.48% // Head: 39.49% // Increases project coverage by +0.00% 🎉

Coverage data is based on head (fb7e476) compared to base (572fbfd).
Patch coverage: 55.55% of modified lines in pull request are covered.

Additional details and impacted files
@@           Coverage Diff           @@
##            devel     #918   +/-   ##
=======================================
  Coverage   39.48%   39.49%           
=======================================
  Files          99       99           
  Lines       17989    17998    +9     
=======================================
+ Hits         7103     7108    +5     
- Misses      10886    10890    +4     
Impacted Files Coverage Δ
dpgen/generator/run.py 65.04% <50.00%> (-0.05%) ⬇️
dpgen/generator/arginfo.py 100.00% <100.00%> (ø)

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@wanghan-iapcm
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please edit the title of the PR to make it informative.

@Chengqian-Zhang Chengqian-Zhang changed the title Update run.py Update run.py | Add new parameter 'srtab_file_path' so that one can use DP-ZBL potential successfully Aug 26, 2022
@Chengqian-Zhang Chengqian-Zhang changed the title Update run.py | Add new parameter 'srtab_file_path' so that one can use DP-ZBL potential successfully Add parameter 'srtab_file_path' so that one can use DP-ZBL potential successfully Aug 26, 2022
@Chengqian-Zhang
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I have completed that.

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Please add the parameter to arginfo.py.

Signed-off-by: Chenqqian Zhang <100290172+Chengqian-Zhang@users.noreply.github.com>
Signed-off-by: Chenqqian Zhang <100290172+Chengqian-Zhang@users.noreply.github.com>
@Chengqian-Zhang
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Please add the parameter to arginfo.py.
I have added it to 'arginfo.py'. Please check.

@wanghan-iapcm
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the conflict should be resolved.

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Signed-off-by: Chenqqian Zhang <100290172+Chengqian-Zhang@users.noreply.github.com>
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AnguseZhang commented Aug 28, 2022

  1. There're Python syntax errors in your new commits. You should at least run a demo if you're not familiar with your code.

Screen Shot 2022-08-28 at 11 21 49 PM

  1. You should solve the conflicts whenever you want to create the pull request

@Chengqian-Zhang

@Chengqian-Zhang
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I have modified the code and resolved the conflict . Please check.

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I have modified the code according to your suggestions, please review again.

@AnguseZhang AnguseZhang merged commit c1937ae into deepmodeling:devel Dec 4, 2022
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5 participants