Skip to content

merge compute_output_stat#3310

Merged
wanghan-iapcm merged 12 commits intodeepmodeling:develfrom
njzjz:refactor-out-stat
Feb 28, 2024
Merged

merge compute_output_stat#3310
wanghan-iapcm merged 12 commits intodeepmodeling:develfrom
njzjz:refactor-out-stat

Conversation

@njzjz
Copy link
Copy Markdown
Member

@njzjz njzjz commented Feb 20, 2024 •
edited
Loading

No description provided.

njzjz added 3 commits February 20, 2024 02:48
@njzjz
checkpoint
61be158 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
merge
fc9ae4e 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
loose the shape of assigned_bias
4ba3ae7 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@codecov
Copy link
Copy Markdown

codecov Bot commented Feb 20, 2024 •
edited
Loading

Codecov Report

Attention: Patch coverage is 96.49123% with 2 lines in your changes are missing coverage. Please review.

Project coverage is 75.77%. Comparing base (897fcc5) to head (b7dbc8a).

Files Patch % Lines
deepmd/pt/model/task/ener.py 88.88% 1 Missing ⚠️
deepmd/tf/fit/dos.py 50.00% 1 Missing ⚠️
Additional details and impacted files 
@@            Coverage Diff             @@
##            devel    #3310      +/-   ##
==========================================
- Coverage   75.83%   75.77%   -0.06%     
==========================================
  Files         415      382      -33     
  Lines       34862    30121    -4741     
  Branches     1614      909     -705     
==========================================
- Hits        26437    22824    -3613     
+ Misses       7557     6769     -788     
+ Partials      868      528     -340

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

@wanghan-iapcm
Copy link
Copy Markdown
Collaborator

wanghan-iapcm commented Feb 21, 2024

I don't know how to compute for dipole and polar - TF has no such method.

I would propose compute the avg (like the atom_bias_e) and std of label. By far we remove the avg, it is also possible to scale the output of the fitting net by the std.

The polar of the TF uses the statistics of the diagonal of the avg.

@wanghan-iapcm
Copy link
Copy Markdown
Collaborator

wanghan-iapcm commented Feb 21, 2024

I realize that the std for each type is not available. We may need to uniformly scale the atomic output based on statistics.

wanghan-iapcm
wanghan-iapcm requested changes Feb 21, 2024
View reviewed changes
Copy link
Copy Markdown
Collaborator

@wanghan-iapcm wanghan-iapcm left a comment •
edited
Loading

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

please check my comments on deepmd/utils/out_stat.py

Comment thread deepmd/utils/data_system.py Outdated
Comment thread deepmd/utils/out_stat.py Outdated
Comment thread deepmd/pt/model/task/ener.py Outdated
Comment thread deepmd/utils/out_stat.py
njzjz added 7 commits February 27, 2024 22:26
@njzjz
Merge branch 'devel' into refactor-out-stat
2a1a8e8 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
rcond
abeb202 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
to_numpy_array
6501b4c 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
support atomic; support std
bf32303 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
rename to compute_output_stats
9a7ff32 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
add tests
ced2a3a 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
fix typo
9f0b9b7 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz njzjz requested a review from wanghan-iapcm February 28, 2024 06:18
wanghan-iapcm
wanghan-iapcm requested changes Feb 28, 2024
View reviewed changes
Comment thread source/tests/common/test_out_stat.py Outdated
@njzjz
store reference std
7c12ad0 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz njzjz requested a review from wanghan-iapcm February 28, 2024 07:21
@njzjz
Merge branch 'devel' into refactor-out-stat
b7dbc8a 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@wanghan-iapcm wanghan-iapcm added this pull request to the merge queue Feb 28, 2024
Merged via the queue into deepmodeling:devel with commit 3ad57da Feb 28, 2024
@njzjz njzjz mentioned this pull request Apr 2, 2024
Closed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

@wanghan-iapcm wanghan-iapcm wanghan-iapcm approved these changes

@iProzd iProzd iProzd approved these changes

Assignees

No one assigned

Labels

Python

Projects

None yet

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

3 participants

@njzjz @wanghan-iapcm @iProzd