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Merged
siuwuncheung merged 55 commits into from
May 15, 2025
Merged

Testing ROM MVP MD #338

siuwuncheung merged 55 commits into from
May 15, 2025

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@siuwuncheung siuwuncheung commented Apr 9, 2025 •
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  • Add timer for ROM MVP solver
  • Add mixing parameter for DM solver
  • Change config files with paths and mixing parameter
  • Increase tolerance for CI test failure and add comments

jeanlucf22 and others added 30 commits September 26, 2024 08:27
@jeanlucf22
Fix EnergyAndForces tests (#277)
1ad1292 
* have them work in debug mode too
@jeanlucf22
Move factor 4pi out og linear solvers (#278)
8ac6cd6
@jeanlucf22
Move some code into PoissonSolverFactory (#279)
a2ece1a
@jeanlucf22
Clean up class Potentials (#280)
8b577ea
@jeanlucf22
Clean up class Ions, add test for it (#281)
7ac691c
@jeanlucf22
Add test MD_MVP (#290)
c05ba7f
@jeanlucf22
Clean up code related to DM restart data (#292)
bb8051d
@jeanlucf22
Write dm (#291)
a227c04 
* Update use of DM in restart
@jeanlucf22
Remove unused function in Control (#294)
b263532
@jeanlucf22
Change symlink to restart in tests (#295)
3eb52d6 
* enable tests when old link present
@jeanlucf22
Extract number empty orbitals from restart file (#296)
c1d46bc
@jeanlucf22
Clean up MD_IonicStepper restart data write (#297)
eb53963
@jeanlucf22
Clean up code based on compiler warnings (#299)
857673f
@siuwuncheung
Add getForces for evaluateDMandEnergyAndForces (#300)
f294d3c
@jeanlucf22
Add check for compatibility MVP/Mehrstellen (#301)
98a79de
@jeanlucf22
Add support for Br atom (#302)
8eda83e
@jeanlucf22
Clean up some HDFrestart functions (#303)
f298d43
@jeanlucf22
Fix and test restart single hdf5 file (#305)
c690bc5
@jeanlucf22
Save Hartree potential for write in restart file (#306)
9f1fc20
@jeanlucf22
Speed-up recently added tests (#309)
8a1cf05 
* simply use a smaller domain/mesh
@jeanlucf22
Encapsulate some functions in Potentials (#310)
8a26879 
* some functions were called at random places and confusing
@jeanlucf22
Remove confusing 0 in naming restart files (#308)
59b79e7 
* use added integer only in case of fail/retry
@jeanlucf22
Add functionalities for extra info in restart file (#312)
16a818a
@jeanlucf22
MPI abort (#313)
77bd87e 
* Fix error code used by MPI_Abort
@jeanlucf22 @dreamer2368
Rho and VH restart (#311)
8b84de4 
* enable restart with consistent rho and VHartree

---------

Co-authored-by: Seung Whan Chung <seung.chung@austin.utexas.edu>
@jeanlucf22
Strenghten testIons (#315)
8003d70
@jeanlucf22
More clean up in class Potentials (#316)
4efb34c 
* remove some unused functions
* make use of class MGmol_MPI
* change some function names for clarity
* fix some minor bug in iterative indexes
@jeanlucf22
Misc code fixes (#317)
2f511b7 
* exposed by porting on new environment
@jeanlucf22
Use unique restart filenames in test HDF5single (#318)
45a2c80
@jeanlucf22
Swap ions in existing test (#319)
b6cf162 
* strengthen testing by swapping ions in testRestartEnergyAndForces
@siuwuncheung siuwuncheung self-assigned this Apr 9, 2025
@siuwuncheung siuwuncheung changed the base branch from release to ROMFPMD April 9, 2025 04:41
jeanlucf22 and others added 3 commits April 9, 2025 10:48
@siuwuncheung siuwuncheung requested review from dreamer2368, jeanlucf22 and oseikuffuor1 and removed request for dreamer2368 April 10, 2025 20:21
@siuwuncheung siuwuncheung changed the title Add timer for ROM MVP solver Testing ROM MVP MD Apr 23, 2025
@siuwuncheung siuwuncheung marked this pull request as draft May 8, 2025 17:30
@siuwuncheung siuwuncheung marked this pull request as ready for review May 14, 2025 18:57
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siuwuncheung commented May 14, 2025

@jeanlucf22 @oseikuffuor1 May I ask for your review on this PR?

@siuwuncheung siuwuncheung merged commit f11a40a into ROMFPMD May 15, 2025
2 checks passed
@jeanlucf22 jeanlucf22 deleted the ROM_MVP_timer branch May 22, 2025 15:31
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@oseikuffuor1 oseikuffuor1 oseikuffuor1 approved these changes

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