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merge Develop to update_MD#437

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dyzheng merged 49 commits into
deepmodeling:update_MDfrom
dyzheng:develop
Nov 5, 2021
Merged

merge Develop to update_MD#437
dyzheng merged 49 commits into
deepmodeling:update_MDfrom
dyzheng:develop

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@dyzheng dyzheng commented Nov 5, 2021

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jiyuang and others added 30 commits October 12, 2021 11:39
Fix: torch lib is not compatiable with c++ standard.
fixed some reference results of 301* and 304* examples
2. move cout to ofs_warning for "l>4 eggbox warning" in Numerical_Orbital_Lm::extra_uniform()
   Now ABACUS can be compiled without OpenMP.
merge newly bug fixed update from Abacus 2.2.0 beta
1. fix bug in ComplexMatrix::print()
deepks parallelization : gamma point
…epks->develop)

merge deepks to develop, caoyu fixed bug and wenfei-li added parallelization
dyzheng and others added 19 commits November 1, 2021 13:23
deleted warning of angular momentum output in warning.log
Abacus 2.2.0 beta: nonlocal updata and deleted warning output
Abacus 2.2.0 beta: nonlocal updata and deleted warning output
updated scalapack_gvx by Peizelin, dyzheng fixed cmake files
OpenMP optimization for local potential and charge density under k-points line
update scalapack_gvx from Peizelin and update openmp for gint_k_vl.cpp from Liu Xiaohui
@dyzheng dyzheng merged commit 9cccdcb into deepmodeling:update_MD Nov 5, 2021
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6 participants