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Modify the value of result.ref in the integration test to eliminate some of the warning in github#3412

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Zhuxuegang2022 wants to merge 25 commits intodeepmodeling:developfrom
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Modify the value of result.ref in the integration test to eliminate some of the warning in github#3412
Zhuxuegang2022 wants to merge 25 commits intodeepmodeling:developfrom
Zhuxuegang2022:warning

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@Zhuxuegang2022
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@Zhuxuegang2022 Zhuxuegang2022 commented Dec 29, 2023

Reminder

  • Have you linked an issue with this pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

Linked Issue

Related to issues of #3242 and #2844 and PR #3382

What's changed?

I modify the value of result.ref in the integration test, which is used to delete some of the warning in github,
It should be note that some other warning should pay more attention, because the value get from my bohrium computer is different to github, the related test are given in the issues of #3414

Any changes of core modules? (ignore if not applicable)

no

@Zhuxuegang2022
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Zhuxuegang2022 commented Dec 29, 2023

There are 8 warnings, which is special when I change the result.ref.
101_PW_upf201_uspp_NaCl
104_PW_NC_magnetic
109_PW_CR_fix_a
109_PW_CR_fix_ac
116_PW_scan_Si2_nspin2
281_NO_KP_HSE
286_NO_KP_CR_HSE
601_NO_TDDFT_CO


Between them the modified by me is
102_PW_BPCG, which need pay more attention later to get the reason under it


the warning that change by other PR #3382 is also changed in this PR
104_PW_NC_magnetic
109_PW_CR_fix_a
109_PW_CR_fix_ac
116_PW_scan_Si2_nspin2


the warning that I mentiond one case in the issue #3414, but when compile the software by some other libiray it seem to get accurate value
101_PW_upf201_uspp_NaCl
281_NO_KP_HSE
286_NO_KP_CR_HSE

@Zhuxuegang2022
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inorder to persorm hse, I need build the abacus with more four lib:ENABLE_LIBRI ENABLE_LIBCOMM ENABLE_PAW ENABLE_LIBXC.

@Zhuxuegang2022
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Zhuxuegang2022 commented Jan 5, 2024

What more when I change a computer, the warning value of tree warning get the same value with github:"109_PW_CR_fix_a 109_PW_CR_fix_ac 116_PW_scan_Si2_nspin2"

@mohanchen
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The PR lasts too long, I will close it. We still welcome new PRs.

@mohanchen mohanchen closed this Apr 14, 2024
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5 participants