Merge release #323
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Merge release #323
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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 <seung.chung@austin.utexas.edu>
* 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()
jeanlucf22
approved these changes
Mar 25, 2025
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