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add ASE's traj support #614

Merged
merged 55 commits into from
Mar 19, 2024
Merged

add ASE's traj support #614

merged 55 commits into from
Mar 19, 2024

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thangckt
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add ASE's traj support

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codecov bot commented Mar 13, 2024

Codecov Report

Attention: Patch coverage is 97.14286% with 1 lines in your changes are missing coverage. Please review.

Project coverage is 83.38%. Comparing base (46a8952) to head (b49a4e2).

Files Patch % Lines
dpdata/plugins/ase.py 97.14% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##            devel     #614      +/-   ##
==========================================
+ Coverage   83.32%   83.38%   +0.06%     
==========================================
  Files          78       78              
  Lines        6841     6875      +34     
==========================================
+ Hits         5700     5733      +33     
- Misses       1141     1142       +1     

☔ View full report in Codecov by Sentry.
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@thangckt thangckt closed this Mar 13, 2024
@thangckt thangckt reopened this Mar 13, 2024
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@thangckt
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thangckt commented Mar 18, 2024

There is an error when test with python 3.7

AssertionError: Lists differ: ['Mo', 'S'] != ['S', 'Mo']

It may originate at these lines
image
The order of atom-names is correct with python 3.8 3.9 and on my machine with 3.11, but fail with python 3.7

This is the problem of the existed code, but not due to this PR
Please check it

@thangckt thangckt closed this Mar 18, 2024
@thangckt thangckt reopened this Mar 18, 2024
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thangckt commented Mar 18, 2024

It may originate at these lines

image

The order of atom-names is correct with python 3.8 3.9 and on my machine with 3.11, but fail with python 3.7

This is the problem of the existed code, but not due to this PR Please check it

may be solved with this

atom_names = list(dict.fromkeys(symbols))  

@thangckt thangckt requested a review from robinzyb March 18, 2024 07:00
njzjz and others added 2 commits March 19, 2024 05:02
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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I add a test for the unlabeled system. Then I think it's good to merge.

@njzjz njzjz merged commit 4008687 into deepmodeling:devel Mar 19, 2024
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@thangckt thangckt deleted the tha_devel branch March 27, 2024 15:37
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3 participants