Fix a readin bug, add pchg test in integrate tests, update some examples#6878
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mohanchen merged 59 commits intodeepmodeling:developfrom Jan 23, 2026
Merged
Fix a readin bug, add pchg test in integrate tests, update some examples#6878mohanchen merged 59 commits intodeepmodeling:developfrom
mohanchen merged 59 commits intodeepmodeling:developfrom
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…, now md steps starts from 1, originally it starts from 0
…the code should not quit immediately
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Jan 26, 2026
…les (deepmodeling#6878) * update the examples of 02_NAO_Gamma * update * udpate * update * update tests in 02_NAO_Gamma * small updates of write_HS.hpp * update the format of H(k) and S(k) * update write_HS.hpp * update * update the number of md steps to make it equal to the input parameter, now md steps starts from 1, originally it starts from 0 * update 02_NAO_Gamma examples * add examples 002 and 003 in 02_NAO_Gamm * update examples 41 and 42 * updates of 43 and 57 examples * update example 17 in 03_NAO_multik * update 44 example of 03_NAO_multik * update 092 in 01_PW * update 01_PW examples * update 04_FF examples * update 05_rtTDDFT examples * update 06_SDFT examples * update 07_OFDFT examples * update 15_rtTDDFT_GPU examples * update 16 and 17 examples in 15_rtTDDFT_GPU * update 02 * fix bug * fix bug * update * update 16_SDFT_GPU * update * update 02 data * update 005 example in 02_NAO_Gamma * add 006 in 02 * update CASES_CPU.txt * fix a bug in 08_EXX 06 * fix bugs * update alllog test * fix a bug, when reading the orbital files and something went banana, the code should not quit immediately * update of some formats * fix a small bug * update examples in 03_NAO_multik * update * update 35 example for pchg * update dipole output in rt examples * update 01 example in rt-TDDFT * update rt-TDDFT input files * update some INPUT files in rt-TDDFT * Fix: Add missing return true in read_orb_file function to prevent double free error * fix unittests * update CASES_CPU.txt in 03_NAO_multik * Modify output filename from INPUT to INPUT.info in driver.cpp * update catch_properties --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>
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Fix some small places, add pchg test in integrate tests, update some examples
Change the INPUT in the output directory to INPUT.info