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[BUG] Generated the same coordinate file in make_fp step after turning on the merge_traj function #957

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wankiwi opened this issue Sep 18, 2022 · 0 comments · Fixed by #961
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[BUG] Generated the same coordinate file in make_fp step after turning on the merge_traj function #957

wankiwi opened this issue Sep 18, 2022 · 0 comments · Fixed by #961
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wankiwi commented Sep 18, 2022 •
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dpgen verison: 0.10.7.dev93+g72764d9.d20220915

After enabling the merge_traj function in model_deviation step, it will incorrectly generate the exact same coordinate file in the next make_fp step. All the coordinate files has the same hash, as below:

[02.fp] find . -name 'coord.xyz' | xargs md5sum 
517204ae3cd25bd7368b54f73abdac62  ./task.005.000000/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000001/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000002/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000003/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000004/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000005/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000006/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000007/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000008/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000009/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000010/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000011/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000012/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000013/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000014/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000015/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000016/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000017/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000018/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.005.000019/coord.xyz
......
517204ae3cd25bd7368b54f73abdac62  ./task.042.000134/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.042.000135/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.042.000136/coord.xyz
517204ae3cd25bd7368b54f73abdac62  ./task.042.000137/coord.xyz
@wankiwi wankiwi added the bug Something isn't working label Sep 18, 2022
@wankiwi wankiwi changed the title [BUG] Generated the same coordinate file after turning on the merge_traj function in make_fp step [BUG] Generated the same coordinate file in make_fp step after turning on the merge_traj function Sep 18, 2022
@HuangJiameng HuangJiameng mentioned this issue Sep 18, 2022
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@Chengqian-Zhang Chengqian-Zhang mentioned this issue Sep 21, 2022
Merged
@wankiwi wankiwi closed this as completed Sep 21, 2022
@njzjz njzjz reopened this Dec 1, 2022
@njzjz njzjz mentioned this issue Dec 1, 2022
Merged
AnguseZhang pushed a commit that referenced this issue Dec 3, 2022
@Chengqian-Zhang
Supplementary unittests for merge_traj function to detect issue #957 (#…
572fbfd 
…961)

The added unittest is to check that the process of extracting the
configuration from model_devi.out to generate the first principles
calculation task is correct.
When issue #957 exists:

![j2vzixdu0g](https://user-images.githubusercontent.com/100290172/191417680-c3a20e89-e704-4dd9-aefd-5a05ae8c7406.jpg)
When issue #957 is solved:

![uzvvdHkD29](https://user-images.githubusercontent.com/100290172/191417640-24f7bf6a-0d3d-4e29-bd9c-2e4f34e764d7.jpg)
@njzjz njzjz linked a pull request Dec 3, 2022 that will close this issue
Supplementary unittests for merge_traj function to detect issue #957 #961
Merged
@njzjz njzjz closed this as completed Dec 3, 2022
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Supplementary unittests for merge_traj function to detect issue #957 Chengqian-Zhang/dpgen
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@njzjz @wankiwi @HuangJiameng