fix: compare pwscf energy by relative error

[wanghan-iapcm]

ut failure caused by deepmodeling/dpdata#725

Summary by CodeRabbit

• Bug Fixes
  • Improved handling of edge cases in coordinate and energy tests, enhancing test robustness for zero values.
  • Added conditional checks to ensure accurate comparisons in energy calculations.

[coderabbitai]

Walkthrough

Walkthrough

The changes involve modifications to the test_coord and test_energy methods in the CompLabeledSys class within the tests/generator/comp_sys.py file. The updates introduce conditional checks to handle edge cases related to zero values in cell norms and energy comparisons, enhancing the robustness of the tests without altering any public or exported entity declarations.

Changes

File	Change Summary
tests/generator/comp_sys.py	Modified test_coord to handle cases where tmp_cell_norm is close to zero; updated test_energy to include checks for energy values near zero and adjust assertions accordingly.

Sequence Diagram(s)

sequenceDiagram
    participant Test as Test Suite
    participant CompSys as CompLabeledSys
    participant System1 as system_1
    participant System2 as system_2

    Test->>CompSys: Run test_coord
    CompSys->>CompSys: Check tmp_cell_norm
    alt tmp_cell_norm < 1e-12
        CompSys->>CompSys: Set tmp_cell_norm to ones
    end

    Test->>CompSys: Run test_energy
    CompSys->>System1: Get energy value
    CompSys->>System2: Get energy value
    alt energy from system_2 < 1e-12
        CompSys->>Test: Assert energies are approximately equal
    else energy from system_2 >= 1e-12
        CompSys->>Test: Assert ratio of energies is approximately one
    end

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[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 49.54%. Comparing base (b5c6ea0) to head (2757fbf).
Report is 22 commits behind head on devel.

Additional details and impacted files

@@           Coverage Diff           @@
##            devel    #1643   +/-   ##
=======================================
  Coverage   49.54%   49.54%           
=======================================
  Files          83       83           
  Lines       14848    14848           
=======================================
  Hits         7357     7357           
  Misses       7491     7491           

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

[coderabbitai]

Actionable comments posted: 1

Review details

Configuration used: CodeRabbit UI
Review profile: CHILL

Commits

Files that changed from the base of the PR and between b5c6ea0 and 2757fbf.

Files selected for processing (1)

• tests/generator/comp_sys.py (2 hunks)

Additional comments not posted (1)

tests/generator/comp_sys.py (1)

89-91: Proper Handling of Zero-Cell Cases to Avoid Division by Zero

The added check ensures that when tmp_cell_norm is effectively zero (indicating a non-periodic system with zero cell dimensions), it is replaced with ones to prevent division by zero errors during coordinate normalization.