Merge release #327
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Merge release #327
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* have them work in debug mode too
* Update use of DM in restart
* enable tests when old link present
* simply use a smaller domain/mesh
* some functions were called at random places and confusing
* use added integer only in case of fail/retry
* Fix error code used by MPI_Abort
* enable restart with consistent rho and VHartree --------- Co-authored-by: Seung Whan Chung <[email protected]>
* remove some unused functions * make use of class MGmol_MPI * change some function names for clarity * fix some minor bug in iterative indexes
* exposed by porting on new environment
* strengthen testing by swapping ions in testRestartEnergyAndForces
* use more const * use initNuc() instead of moveVnuc() * remove incorrect assert * use MGmol_MPI in more cases * setup g_kbpsi_ inside initNuc() * rename initNuc() into setupPotentials()
* enable cmake build with mixed precision * enable use of BLIS * isolate blas3 loop rewrite in separate files * fix misc issues with mixed precision code
* reset static index counter ion Ion when needed * simplify some loops * make Ions copy constructor private
Member
Author
|
Seems some recent changes breaks the ROM test for hyper-reduction in ions density. Perhaps we should ignore the test at this moment and complete the force setting capabilities first? |
Collaborator
Yes, that test may need to be revisited later |
jeanlucf22
approved these changes
Mar 26, 2025
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