Skip to content

Rm oversubscribe from CMakeLists.txt #346

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom
Merged
jeanlucf22 merged 1 commit into from
Jul 11, 2025
Merged

Rm oversubscribe from CMakeLists.txt #346

jeanlucf22 merged 1 commit into from
Jul 11, 2025
+2 −2

Conversation

@jeanlucf22
Copy link
Collaborator

@jeanlucf22 jeanlucf22 commented Jul 11, 2025

  • already set in build script
@jeanlucf22
Rm oversubscribe from CMakeLists.txt
253d7bd 
* already set in build script
@jeanlucf22 jeanlucf22 requested a review from oseikuffuor1 July 11, 2025 20:28
oseikuffuor1
oseikuffuor1 approved these changes Jul 11, 2025
View reviewed changes
Copy link
Collaborator

@oseikuffuor1 oseikuffuor1 left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Thanks!
@jeanlucf22 jeanlucf22 merged commit ffc087c into release Jul 11, 2025
@jeanlucf22 jeanlucf22 deleted the script_oversubscribe branch July 11, 2025 22:04
siuwuncheung added a commit that referenced this pull request Jul 15, 2025
@siuwuncheung @jeanlucf22 @dreamer2368
Merge release (#351)
81ab133 
* Fix EnergyAndForces tests (#277) * have them work in debug mode too * Move factor 4pi out og linear solvers (#278) * Move some code into PoissonSolverFactory (#279) * Clean up class Potentials (#280) * Clean up class Ions, add test for it (#281) * Add test MD_MVP (#290) * Clean up code related to DM restart data (#292) * Write dm (#291) * Update use of DM in restart * Remove unused function in Control (#294) * Change symlink to restart in tests (#295) * enable tests when old link present * Extract number empty orbitals from restart file (#296) * Clean up MD_IonicStepper restart data write (#297) * Clean up code based on compiler warnings (#299) * Add getForces for evaluateDMandEnergyAndForces (#300) * Add check for compatibility MVP/Mehrstellen (#301) * Add support for Br atom (#302) * Clean up some HDFrestart functions (#303) * Fix and test restart single hdf5 file (#305) * Save Hartree potential for write in restart file (#306) * Speed-up recently added tests (#309) * simply use a smaller domain/mesh * Encapsulate some functions in Potentials (#310) * some functions were called at random places and confusing * Remove confusing 0 in naming restart files (#308) * use added integer only in case of fail/retry * Add functionalities for extra info in restart file (#312) * MPI abort (#313) * Fix error code used by MPI_Abort * Rho and VH restart (#311) * enable restart with consistent rho and VHartree --------- Co-authored-by: Seung Whan Chung <seung.chung@austin.utexas.edu> * Strenghten testIons (#315) * More clean up in class Potentials (#316) * remove some unused functions * make use of class MGmol_MPI * change some function names for clarity * fix some minor bug in iterative indexes * Misc code fixes (#317) * exposed by porting on new environment * Use unique restart filenames in test HDF5single (#318) * Swap ions in existing test (#319) * strengthen testing by swapping ions in testRestartEnergyAndForces * Code clean up (#320) * 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() * Added functionalities to set local forces (#321) * Update mixed precision code (#322) * enable cmake build with mixed precision * enable use of BLIS * isolate blas3 loop rewrite in separate files * fix misc issues with mixed precision code * Clean up and fixes Ions (#326) * reset static index counter ion Ion when needed * simplify some loops * make Ions copy constructor private * Fixes for build without HDF5P (#324) * Fix testRhoVhRestart (#325) * Fix a few more issues with class Ions (#328) * Introduce new constructor for class Ions (#330) * modify various functions to use argument of type Ions instead of MGmol::ions_ * Add cleanup and MGmolInterface (#331) * Add function to set local forces (#333) * based on matching coordinates to local ions * Fix setLocalForces (#335) * Fix test WFEnergyAndForces (#336) * writing restart twice in same directory was failing * Add mixing option in MVP (#337) * Update MVP with mixing (#339) * use tolerance to terminate iterations * tune verbosity * Update DensityMatrix class (#342) * add extrapolation function * remove unused function * simplify use of iterative index * Fixing DM tolerance (#341) * Fix Density Matrix tolerance read --------- Co-authored-by: Jean-Luc Fattebert <fattebertj@ornl.gov> * Rm oversubscribe from CMakeLists.txt (#346) * already set in build script * Adapt to new environment on condo @ ORNL (#348) --------- Co-authored-by: Jean-Luc Fattebert <fattebertj@ornl.gov> Co-authored-by: Seung Whan Chung <seung.chung@austin.utexas.edu>
siuwuncheung added a commit that referenced this pull request Jul 31, 2025
@siuwuncheung @jeanlucf22 @dreamer2368
Merge release (#354)
cce45b9 
* Fix EnergyAndForces tests (#277) * have them work in debug mode too * Move factor 4pi out og linear solvers (#278) * Move some code into PoissonSolverFactory (#279) * Clean up class Potentials (#280) * Clean up class Ions, add test for it (#281) * Add test MD_MVP (#290) * Clean up code related to DM restart data (#292) * Write dm (#291) * Update use of DM in restart * Remove unused function in Control (#294) * Change symlink to restart in tests (#295) * enable tests when old link present * Extract number empty orbitals from restart file (#296) * Clean up MD_IonicStepper restart data write (#297) * Clean up code based on compiler warnings (#299) * Add getForces for evaluateDMandEnergyAndForces (#300) * Add check for compatibility MVP/Mehrstellen (#301) * Add support for Br atom (#302) * Clean up some HDFrestart functions (#303) * Fix and test restart single hdf5 file (#305) * Save Hartree potential for write in restart file (#306) * Speed-up recently added tests (#309) * simply use a smaller domain/mesh * Encapsulate some functions in Potentials (#310) * some functions were called at random places and confusing * Remove confusing 0 in naming restart files (#308) * use added integer only in case of fail/retry * Add functionalities for extra info in restart file (#312) * MPI abort (#313) * Fix error code used by MPI_Abort * Rho and VH restart (#311) * enable restart with consistent rho and VHartree --------- Co-authored-by: Seung Whan Chung <seung.chung@austin.utexas.edu> * Strenghten testIons (#315) * More clean up in class Potentials (#316) * remove some unused functions * make use of class MGmol_MPI * change some function names for clarity * fix some minor bug in iterative indexes * Misc code fixes (#317) * exposed by porting on new environment * Use unique restart filenames in test HDF5single (#318) * Swap ions in existing test (#319) * strengthen testing by swapping ions in testRestartEnergyAndForces * Code clean up (#320) * 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() * Added functionalities to set local forces (#321) * Update mixed precision code (#322) * enable cmake build with mixed precision * enable use of BLIS * isolate blas3 loop rewrite in separate files * fix misc issues with mixed precision code * Clean up and fixes Ions (#326) * reset static index counter ion Ion when needed * simplify some loops * make Ions copy constructor private * Fixes for build without HDF5P (#324) * Fix testRhoVhRestart (#325) * Fix a few more issues with class Ions (#328) * Introduce new constructor for class Ions (#330) * modify various functions to use argument of type Ions instead of MGmol::ions_ * Add cleanup and MGmolInterface (#331) * Add function to set local forces (#333) * based on matching coordinates to local ions * Fix setLocalForces (#335) * Fix test WFEnergyAndForces (#336) * writing restart twice in same directory was failing * Add mixing option in MVP (#337) * Update MVP with mixing (#339) * use tolerance to terminate iterations * tune verbosity * Update DensityMatrix class (#342) * add extrapolation function * remove unused function * simplify use of iterative index * Fixing DM tolerance (#341) * Fix Density Matrix tolerance read --------- Co-authored-by: Jean-Luc Fattebert <fattebertj@ornl.gov> * Rm oversubscribe from CMakeLists.txt (#346) * already set in build script * Adapt to new environment on condo @ ORNL (#348) * Remove unused function * Clean up use of coords file when restarting * use coordinates file to override atomic coordinates when using restart wavefunctions * Add test restart with override atomic coordinates * Add some missing include files * required for gcc12 * Print MVP timers --------- Co-authored-by: Jean-Luc Fattebert <fattebertj@ornl.gov> Co-authored-by: Seung Whan Chung <seung.chung@austin.utexas.edu>
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

3 participants

@jeanlucf22 @oseikuffuor1