God class UnitCell.h: Remove redundant parts - #7734

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mohanchen wants to merge 18 commits into

deepmodeling:developfrom

mohanchen:2026-08-01

Commits on Aug 1, 2026

remove parameter.h
abacus_fixer
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Remove unused G0/GT0/GGT0/invGGT0 members from UnitCell class
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Move print_cell from UnitCell member function to free function in unitcell namespace
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Move compare_atom_labels from UnitCell member function to free function in unitcell namespace
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add atom_in.h in read_pseudo.cpp
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add cell_tools class
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fix CMakeLists.txt
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Move deltaspin getters (get_target_mag/lambda/constrain) out of UnitCell into cell_tools
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Move if_atoms_can_move and if_cell_can_change out of UnitCell into cell_tools
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fix makefile
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remove useless step_ functions
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rename setup as setup_from_input
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fix cmake
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fix cmake
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refactor(cell): remove redundant UnitCell::atom_mass cache member, use atoms[it].mass directly
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remove atom label
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fix bug in json
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Commits on Aug 2, 2026

Merge branch 'develop' into 2026-08-01
mohanchen
authored