Rename some files and refactor some inclusions - #7796
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mohanchen
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…ency Symptom: MODULE_RELAX_relax_new_relax failed. relax_step did nothing and all taud/latvec values stayed at their initial values. Root cause: Commit 977855a replaced the global PARAM.input in Test_RELAX with a local Input_para inp member, but missed three parameters that had been silently inherited from the global state. The inheritance worked because GoogleTest runs test suites in definition order: Test_SETGRAD runs first and leaves the following values in the global PARAM.input, which Test_RELAX reused without setting them: - calculation = cell-relax - force_thr = 0.001 - fixed_axes = a After the commit each test class has its own local inp, so this hidden sharing was lost: - calculation defaults to scf, so setup_gradient returns true immediately and relax_step does nothing. - force_thr defaults to -1, which changes line_search convergence behavior. - fixed_axes defaults to None, which skips the stress constraint branch and changes cell movement. Fix: Explicitly set the three previously-inherited parameters in Test_RELAX::SetUp(): inp.calculation = cell-relax; inp.force_thr = 0.001; inp.fixed_axes = a; Lessons learned: When removing a global-variable dependency, audit every field read by the code under test, including fields implicitly left behind by other test suites. Each test should be self-contained and not rely on inter-test-suite execution order.
19hello
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Aug 11, 2026
added 3 commits
August 11, 2026 17:24
Resolve conflicts in psi_base.h and exx_lip.hpp: - psi_base.h: take upstream's minimal includes (forward declarations suffice) - exx_lip.hpp: keep PR deepmodeling#7796's removal of symmetry.h/stru_fac.h includes (after removing symm/sf constructor params), use psi_base.h (renamed from psi_initializer.h by upstream deepmodeling#7675) - Update 6 files in source_psi/ to use stru_fac.h instead of structure_factor.h (re-introduced by upstream deepmodeling#7675 merge)
# Conflicts: # source/source_esolver/esolver_fp.h # source/source_hamilt/module_surchem/test/CMakeLists.txt # source/source_hamilt/module_surchem/test/setcell.h # source/source_psi/test/psi_init_test.cpp # source/source_pw/module_pwdft/test/CMakeLists.txt
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Rename some files and refactor some inclusions