fix bug issue:597 #598
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fix bug issue:597 #598
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Hello @robinzyb The test on the energy value failed to match within 5 places. Please fix. Thanks! |
wanghan-iapcm
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Nov 25, 2021
amcadmus
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Nov 25, 2021
* fix bug issue:597 * fix energies mismatch bug for dpdata cp2k unittest * fix issue 597 Co-authored-by: Yongbin Zhuang <38876805+robinzyb@users.noreply.github.com>
wanghan-iapcm
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* bump dpdata version to 0.2.4 * fix AssertionErrors in TestPostGaussian (#5) * fix bug issue:597 (#598) (#6) * fix bug issue:597 * fix energies mismatch bug for dpdata cp2k unittest * fix issue 597 Co-authored-by: Yongbin Zhuang <38876805+robinzyb@users.noreply.github.com> Co-authored-by: Han Wang <wang_han@iapcm.ac.cn> Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: Han Wang <amcadmus@gmail.com> Co-authored-by: Yongbin Zhuang <38876805+robinzyb@users.noreply.github.com>
Cloudac7
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Dec 1, 2021
* fix bug issue:597 * fix energies mismatch bug for dpdata cp2k unittest * fix issue 597
Cloudac7
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Dec 1, 2021
* bump dpdata version to 0.2.4 * fix AssertionErrors in TestPostGaussian (deepmodeling#5) * fix bug issue:597 (deepmodeling#598) (deepmodeling#6) * fix bug issue:597 * fix energies mismatch bug for dpdata cp2k unittest * fix issue 597 Co-authored-by: Yongbin Zhuang <38876805+robinzyb@users.noreply.github.com> Co-authored-by: Han Wang <wang_han@iapcm.ac.cn> Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: Han Wang <amcadmus@gmail.com> Co-authored-by: Yongbin Zhuang <38876805+robinzyb@users.noreply.github.com>
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Original file: out_data_post_fp_cp2k/02.fp/task.000.000000
The original file has "Not converged" Mark in contents.
Newest dpdata won't read outputs without converged SCF, hence the error occurs.
The output file has been replaced by "converged" mark keeping other contents untouched.
The content of output remains correct for unittest.
This PR fixes #597