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support merge_traj for lammps #838
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Codecov Report
@@ Coverage Diff @@
## devel #838 +/- ##
==========================================
+ Coverage 35.16% 38.15% +2.99%
==========================================
Files 96 99 +3
Lines 16817 17875 +1058
==========================================
+ Hits 5913 6820 +907
- Misses 10904 11055 +151
Help us with your feedback. Take ten seconds to tell us how you rate us. Have a feature suggestion? Share it here. |
Have you successfully run it? If you run it you should find the error.. |
Yes, I have successfully run it. It's weird... I will test it again. |
I have tested the new function and the traj files have been actually merged to a single file . However , I find that the traj folder still exists and it is empty. And the unittest has some error , I have sent the log to you. |
I tested again and found that the traj empty folder is gone and the unit tests are fine |
Where are the unit tests? |
OK...I found that the unit tests she gave me was not changed, I will raise another pr to modify the unit tests after this pr is merged. |
@@ -167,6 +171,42 @@ def get_dumped_forces( | |||
ret = np.array(ret) | |||
return ret | |||
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def get_all_dumped_forces( |
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A UT for this function should be provided.
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@Chengqian-Zhang You can directly pull request to HuangJiameng:merge_traj branch, and then this PR will be updated.
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@wanghan-iapcm @AnguseZhang @njzjz The UT for this function has been provided.Please check.
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I have no problems on this PR.
Feature Request sees #584. Add new parameter
model_devi_merge_traj
to solve this problem. Ifmodel_devi_merge_traj
is set as True, onlyall.lammpstrj
will be generated, instead of lots of small traj files. Unittest will be added later by @Chengqian-Zhang. Only LAMMPS is supported up to now.