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Fix: Output a warning when the lattice vector is left-handed. #5855

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Merged
merged 9 commits into from
Jan 18, 2025
Merged

Fix: Output a warning when the lattice vector is left-handed. #5855

merged 9 commits into from
Jan 18, 2025

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@sunliang98
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@sunliang98 sunliang98 commented Jan 13, 2025 •
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  • Have you linked an issue with this pull request?
  • Have you added adequate unit tests and/or case tests for your 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

Fix #4844

Unit Tests and/or Case Tests for my changes

  • A unit test is added for each new feature or bug fix.

What's changed?

  • Output a warning when the lattice vector is left-handed.
  • What's more, when the lattice vector is left-handed, VASP would stop, while QE would warn the user and turn it to right-handed.

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

  • Example: I have added a new virtual function in the esolver base class in order to ...

@sunliang98 sunliang98 requested a review from mohanchen January 13, 2025 13:02
@mohanchen mohanchen added Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes labels Jan 13, 2025
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sunliang98 commented Jan 14, 2025

During testing, I noticed many cases use left-handed lattice vectors, and users might be relying on this as well. If the program quits due to a left-handed system, it could disrupt otherwise valid calculations.
As a result, I suggest issuing a warning but not terminating the program, turn the volume to positive and continue, similar to QE's approach. This alerts users without interrupting their workflows. @mohanchen

sunliang98 and others added 3 commits January 17, 2025 16:58
@sunliang98
Test: Update the result.ref of 108_PW_RE, 111_PW_elec_add, 116_PW_sca…
27dc21e 
…n_Si2_npsin2, 120_PW_KP_MD_NPT, 170_PW_MD_2O, and mulliken.txt.ref of 211_NO_S2_nupdown0
@sunliang98
Merge branch 'develop' into fix
ecb4f2e
@sunliang98
Refactor: Issue a warning but not terminating the program, turn the v…
dd6af44 
…olume to positive and continue, similar to QE's approach.
@sunliang98 sunliang98 changed the title Fix: Warning Quit when the lattice vector is left-handed. Fix: Output a warning when the lattice vector is left-handed. Jan 17, 2025
@mohanchen mohanchen merged commit e927eab into deepmodeling:develop Jan 18, 2025
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Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@sunliang98 @Fisherd99
Fix: Output a warning when the lattice vector is left-handed. (deepmo…
d56783b 
…deling#5855)

* Fix: Warning Quit when the lattice vector is left-handed.

* Test: Change the left-handed lattice vectors in integrate tests and examples to right-handed.

* Test: Change the left-handed lattice vectors in integrate tests to right-handed

* Test: Update several integrate tests again

* Test: Update the result.ref of 108_PW_RE, 111_PW_elec_add, 116_PW_scan_Si2_npsin2, 120_PW_KP_MD_NPT, 170_PW_MD_2O, and mulliken.txt.ref of 211_NO_S2_nupdown0

* Refactor: Issue a warning but not terminating the program, turn the volume to positive and continue, similar to QE's approach.
@sunliang98 sunliang98 deleted the fix branch April 10, 2025 07:48
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Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes

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