Refactor the test directories of 02_NAO_Gamma and 03_NAO_multik, and several related output formats#6973

Merged

mohanchen merged 114 commits intodeepmodeling:developfrom

mohanchen:20260221-directories-b

Feb 23, 2026

Commits on Jan 23, 2026

Refactor: Encapsulate timer functionality in timer_wrapper.h
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Refactor timer code and clean_esolver function
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Commits on Jan 24, 2026

Merge branch 'develop' of github.com:mohanchen/abacus-mc into develop
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Commits on Jan 27, 2026

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Commits on Jan 31, 2026

Merge branch 'deepmodeling:develop' into develop
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Commits on Feb 1, 2026

Merge branch 'deepmodeling:develop' into develop
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add module_energy directory
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Commits on Feb 2, 2026

Merge branch 'deepmodeling:develop' into develop
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Commits on Feb 3, 2026

updates
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Rename json_output to module_json and move para_json files, update include paths
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Commits on Feb 7, 2026

Commits on Feb 8, 2026

fix bugs related to libxc
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fix
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fix
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fix several CMakeLists
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update CMake and other test files
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Merge branch 'deepmodeling:develop' into develop
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update cmakelists
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Merge branch 'develop' of github.com:mohanchen/abacus-mc into develop
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solve conflict
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fix bugs
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Fix: Correct para_json.cpp path in test CMakeLists.txt
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fix cmake
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fix
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fix
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fix
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fix
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fix
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json!
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small updates of mulliken file format
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update mulliken charge output nspin=1
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Commits on Feb 14, 2026

Fix: Create symbolic link 'abacus' for test compatibility
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Commits on Feb 20, 2026

Merge branch 'deepmodeling:develop' into develop
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Merge branch '20260214' into develop
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update mulliken output
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update mulliken spin 2
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update mulliken 4
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mulliken for spin 1
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update mulliken and refs
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update mulliken test to match new output format
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Commits on Feb 21, 2026

update pchg
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update mulliken test
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update directories in 02_NAO_Gamma
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change the directories in 02_NAO_Gamma to make it more clear
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exclude a test
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Merge branch 'deepmodeling:develop' into develop
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solve conflicts
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Update INPUT files: replace tabs with spaces and align columns
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update write_dmk.cpp
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update out_dmr_dmk example in 03
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fix write_dmk_test.cpp
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fix bug
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update write_dmk.cpp
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update write_dmk
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update
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update dmr output format, and change all the output of sparsematrix format
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update dmrs1_nap.csr.ref
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Commits on Feb 22, 2026

fix reader of dmr matrix
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fix bug, now it works!
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update format
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add spin information in dmr
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update example in 03: scf_in_dmr_GaAs
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add reference data
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update example in 03: scf_in_dmr_Si
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add example: scf_in_dmr_Si_spin2_hasbug
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update example 03: scf_out_dmr_dmk_pot
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change pot from int to vector!
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fix bug about out_pot
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update potential, now it works with 2 parameters
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fix bug, out_chg 2 now supports precision control of chginit.cube file!
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fix tests
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fix example
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fix example reference data
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update tab of write_HS.hpp
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replace tab with blank in write_HS_R.cpp
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Commits on Feb 23, 2026

fix elf test
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delete 40_NO_ELF test
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update nscf_out_pot test
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update pot in nscf_out_pot
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update md_out_syns test
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update meta-gga output charge density and kinetic energy density
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update test chg tau in metagga
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update examples
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fix tests!
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update 03 CASES_CPU.txt
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fix 03 scf_in_dmr_GaAs test
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update 02 CASES_CPU.txt
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fix 054 test in 01
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fix another test scf_out_elf in 01
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fix ldos test
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fix test in scf_out_chg_tau
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fix two tests in OFDFT
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update deepks examples
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fix the unittest of csr_reader.cpp
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fix sparse_matrix.cpp unit tests
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fix read_input_item_test.cpp
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fix dmk
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comment out read_dmk
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fix rho_io test
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fix bug
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update unitcell, about changing none to user_defined_lattice
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fix scf_in_dmr_GaAs
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temporaly remove csr reader test in Hcontainer, will add back later
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