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0.6.0 Release PR #29

Merged
merged 95 commits into from
Sep 27, 2018
Merged

0.6.0 Release PR #29

merged 95 commits into from
Sep 27, 2018

Commits on Aug 13, 2018

  1. Making changes to remove dealii partitioner memory

    @phanimotamarri
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  2. Merge branch 'publicGithubDevelop' into scalingOpt

    @phanimotamarri
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  3. Removing partitioner memory

    @phanimotamarri
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Commits on Aug 19, 2018

  1. Optimized overlap matrix construction in PGS. ctests passed.

    @dsambit
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  2. Merged in optimizeComputeOverlapMatrix (pull request #222) 

    Optimized overlap matrix construction in PGS. ctests passed.

Approved-by: Phani Motamarri <[email protected]>
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  3. Inmproved cache reuse in overlap matrix construction and subspace rot… 

    …ation. ctests passed.
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  4. Merged in reduceMemoryReAllocations (pull request #223) 

    Inmproved cache reuse in overlap matrix construction and subspace rotation. ctests passed.
    @dsambit
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Commits on Aug 20, 2018

  1. Optimized XtHX and added more code comments. ctests passed.

    @dsambit
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  2. Minor elaboration of code comments.

    @dsambit
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  3. Merged in optXtHXImproveDocu (pull request #224) 

    Optimized XtHX and added more code comments. ctests passed.

Approved-by: Phani Motamarri <[email protected]>
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  4. Reworked arguments of various classes to remove dealii partitioner me… 

    …mory by storing as STL vector wherever required. This helps reducing memory and improve scalability
    @phanimotamarri
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Commits on Aug 21, 2018

  1. Fixed compilation and other seg faults

    @phanimotamarri
    phanimotamarri committed Aug 21, 2018
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  2. putting in Broyden mixing

    @krisghos
    krisghos committed Aug 21, 2018
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Commits on Aug 22, 2018

  1. ctests passed including energy and forces

    @phanimotamarri
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  2. Minor memory alignment improvement. ctests passed

    @dsambit
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  3. Merge branch 'publicGithubDevelop' into scalingOpt 

    Conflicts:
	include/linearAlgebraOperationsInternal.h
	src/linAlg/linearAlgebraOperationsInternal.cc
    @phanimotamarri
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  4. A few edits to readme.md

    @vikramgavini
    vikramgavini committed Aug 22, 2018
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  5. README.md edited online with Bitbucket

    @phanimotamarri
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  6. Some edits to readme.md

    @vikramgavini
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  7. Removed merged conflicts and compilation fixes after merging

    @phanimotamarri
    phanimotamarri committed Aug 22, 2018
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  8. Cleaned up the code comments.

    @dsambit
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  9. Merged in memoryAlignment (pull request #225) 

    Minor memory alignment improvement. ctests passed

Approved-by: Phani Motamarri <[email protected]>
    @dsambit
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  10. Merge branch 'publicGithubDevelop' into scalingOpt

    @phanimotamarri
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  11. Broyden mixing added. ctests passed

    @krisghos
    krisghos committed Aug 22, 2018
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Commits on Aug 23, 2018

  1. Reset parameterFile_a.prm

    @phanimotamarri
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  2. Reset parameterFile

    @phanimotamarri
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  3. Changed verbosity back to 1

    @phanimotamarri
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  4. Made reuse wfc to work with the new changes. ctests passed.

    @dsambit
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  5. Merged in scalingOpt (pull request #227) 

    ScalingOpt

Approved-by: Sambit Das <[email protected]>
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  6. Removed extra copy operation in density.cc. ctests passed.

    @dsambit
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  7. A small tweak to reduce peak memory in subspace rotation. ctests passed.

    @dsambit
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  8. Merged in removeExtraCopy (pull request #228) 

    Removed extra copy operation in density.cc. ctests passed.

Approved-by: Phani Motamarri <[email protected]>
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  9. Merged in subspaceRotMemOpt (pull request #229) 

    A small tweak to reduce peak memory in subspace rotation. ctests passed.

Approved-by: Phani Motamarri <[email protected]>
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  10. Bug fix in subspace rotation. Added new ctest related to the bug. cte… 

    …sts passed.
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  11. Merged in bugFix (pull request #230) 

    Bug fix in subspace rotation. Added new ctest related to the bug. ctests passed.

Approved-by: Phani Motamarri <[email protected]>
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Commits on Aug 25, 2018

  1. some issues with Broyden mixing are fixed. Changes on Broyden mixing … 

    …needed for relaxation are still not done. Will make those changes soon.
    @krisghos
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  2. Merge branch 'publicGithubDevelop' of https://bitbucket.org/dftfedeve… 

    …lopers/dftfe into broyden
    @krisghos
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Commits on Aug 30, 2018

  1. Updated helpers/XSEDEStampede2KNL/setupStampede2.sh to the new instal… 

    …lation paths
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Commits on Aug 31, 2018

  1. Use update_ghost_values over blocks of wave functions instead of one … 

    …by one in rho computation. Only done for real case, still doing one by one for complex case. ctests passed.
    @dsambit
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  2. Merged in computeRhoOpt (pull request #231) 

    Use update_ghost_values over blocks of wave functions instead of one by one in rho computation. Only done for real case, still doing one by one for complex case. ctests passed.

Approved-by: Phani Motamarri <[email protected]>
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  3. Merge branch 'publicGithubDevelop' of https://bitbucket.org/dftfedeve… 

    …lopers/dftfe into broyden
    @krisghos
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  4. added the constrained magnetization functionality where the starting … 

    …magnetization is maintained through all the SCF iterations. Currently experimental, not to be used for production.
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Commits on Sep 2, 2018

  1. Optimization in create vself bins. ctests passed.

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  2. Merged in createBinsOpt (pull request #232) 

    Optimization in create vself bins. ctests passed.

Approved-by: Phani Motamarri <[email protected]>
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Commits on Sep 4, 2018

  1. Supressed redundant serial mesh generation in case of only cell optim… 

    …ization. ctests passed.
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  2. Merged in supressSerialMeshCellOpt (pull request #233) 

    Supressed redundant serial mesh generation in case of only cell optimization. ctests passed.

Approved-by: Phani Motamarri <[email protected]>
    @dsambit
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  3. refactored linear algebra to remove unnecessary use of parallel distr… 

    …ibuted vector. ctests passed.
    @dsambit
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  4. Merged in refactorCode (pull request #234) 

    refactored linear algebra to remove unnecessary use of parallel distributed vector. ctests passed.

Approved-by: Phani Motamarri <[email protected]>
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Commits on Sep 8, 2018

  1. Implemented blocked mpiallreduce over wfcs during band parallelizatio… 

    …n. Added two relevant ctests. ctests passed.
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  2. Adjusted default block message size.

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Commits on Sep 9, 2018

  1. Merged in mpiAllReduceBlocked (pull request #235) 

    Implemented blocked mpiallreduce over wfcs during band parallelization. Added two relevant ctests. ctests passed.
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Commits on Sep 10, 2018

  1. Added single atom wavefunctions for Cu pseudopotential

    @phanimotamarri
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  2. Changed mesh movement to align with the communicate_locally_moved_ver… 

    …tices function in dealii. ctests passed.
    @dsambit
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Commits on Sep 11, 2018

  1. Merged in meshMovementBugfix (pull request #236) 

    Fixes #193 Changed mesh movement to align with the communicate_locally_moved_vertices function in dealii. ctests passed.

Approved-by: Phani Motamarri <[email protected]>
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Commits on Sep 12, 2018

  1. Fixed #195 Use higher order quadrature rule for Pseudopotential proje… 

    …ctors. ctests passed. added few more ctests.
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  2. Merged in higherQuadPseudo (pull request #237) 

    Fixed #195 Use higher order quadrature rule for Pseudopotential projectors. ctests passed. added few more ctests.

Approved-by: Phani Motamarri <[email protected]>
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Commits on Sep 13, 2018

  1. Fixes #198 Implement mixed precision arithmetic for subspace rotation… 

    … step in PGS. Added relevant ctests. ctests passed.
    @dsambit
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  2. Minor change in parameter description.

    @dsambit
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  3. Merged in mixedPrecisionSubspaceRot (pull request #238) 

    Fixes #198 Implement mixed precision arithmetic for subspace rotation step in PGS. Added relevant ctests. ctests passed.

Approved-by: Phani Motamarri <[email protected]>
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  4. Fixed bug in mixed precision subspace rot PGS, added ctest correspond… 

    …ing to that bug. ctests passed.
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  5. Refactored eshelby tensor functions- step towards two field optimizat… 

    …ion. ctests passed.
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Commits on Sep 14, 2018

  1. Merged in forceRefactoring (pull request #240) 

    Refactored eshelby tensor functions- step towards two field optimization. ctests passed.

Approved-by: Phani Motamarri <[email protected]>
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  2. Merged in mixedPrecBugFix (pull request #239) 

    Fixed bug in mixed precision subspace rot PGS, added ctest corresponding to that bug. ctests passed.

Approved-by: Phani Motamarri <[email protected]>
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  3. Implemented adaptive chebyshev filtering states. Tested successfully … 

    …on a small system. Doing more tests. ctests passed.
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  4. Merged in adaptiveChebyshevFilter (pull request #241) 

    Implemented adaptive chebyshev filtering states. Tested successfully on a small system. Doing more tests. ctests passed.

Approved-by: Phani Motamarri <[email protected]>
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Commits on Sep 16, 2018

  1. Merge branch 'publicGithubDevelop' of https://bitbucket.org/dftfedeve… 

    …lopers/dftfe into broyden
    @krisghos
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  2. changes in clearRhoData() to clean up Broyden datastructure after eac… 

    …h groundstate. More ctests added for ionic and cell relaxations while using Broyden mixing in SCF.
    @krisghos
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  3. ctests passed

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  4. input parameter file changes on recent ctests

    @krisghos
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  5. few more ctest file input changed. ctests passed

    @krisghos
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  6. Merged in broyden (pull request #226) 

    Broyden mixing added

Approved-by: Sambit Das <[email protected]>
Approved-by: Phani Motamarri <[email protected]>
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  7. one ctest input changed

    @krisghos
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  8. Merge branch 'publicGithubDevelop' of https://bitbucket.org/dftfedeve… 

    …lopers/dftfe into broyden
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  9. Merged in broyden (pull request #243) 

    one ctest input changed

Approved-by: Phani Motamarri <[email protected]>
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Commits on Sep 17, 2018

  1. one more ctest input parameter changed.

    @krisghos
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  2. Merge branch 'publicGithubDevelop' of https://bitbucket.org/dftfedeve… 

    …lopers/dftfe into broyden
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  3. Merged in broyden (pull request #244) 

    one more ctest input parameter changed.

Approved-by: Sambit Das <[email protected]>
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  4. Modified demo examples corresponding to Broyden related changes.

    @dsambit
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  5. Implemented mixed precision in overlap matrix computation in PGS.

    @dsambit
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  6. Modified mixed precision overlap computation to be independent of blo… 

    …ck size. ctests passed.
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  7. Brought back the block size, which is the more correct route. ctests … 

    …passed.
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Commits on Sep 18, 2018

  1. Merged in mixedPrecOverlapMatrix (pull request #245) 

    MixedPrecOverlapMatrix

Approved-by: Phani Motamarri <[email protected]>
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Commits on Sep 19, 2018

  1. Changed CMakeLists exectuable to dftfe. Appropriate changes in the ma… 

    …nual also made. ctests passed.
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  2. Merged in changeCmake (pull request #246) 

    Changed CMakeLists exectuable to dftfe. Appropriate changes in the manual also made. ctests passed.

Approved-by: Phani Motamarri <[email protected]>
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  3. add debug/release build type and install target

    @davydden
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  4. Merged in cmake_install_prefix (pull request #248) 

    add debug/release build type and install target

Approved-by: Sambit Das <[email protected]>
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  5. Implemented option to use mixed precision in chebyshev filtering. Add… 

    …ed relevant ctest. ctests passed.
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Commits on Sep 20, 2018

  1. Merged in mixedPrecFiltering (pull request #249) 

    Implemented option to use mixed precision in chebyshev filtering. Added relevant ctest. ctests passed.

Approved-by: Phani Motamarri <[email protected]>
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    dsambit committed Sep 20, 2018
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Commits on Sep 21, 2018

  1. Modified algoirhm for adapative chebyshev filtering states.

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    dsambit committed Sep 21, 2018
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  2. Merge branch 'publicGithubDevelop' of https://bitbucket.org/dftfedeve… 

    …lopers/dftfe into adaptiveFilterTuning

Conflicts:
	src/solvers/eigenSolvers/chebyshevOrthogonalizedSubspaceIterationSolver.cc
    @dsambit
    dsambit committed Sep 21, 2018
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  3. Fixed compilation issue due to previous merge.

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    dsambit committed Sep 21, 2018
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Commits on Sep 22, 2018

  1. Merged in adaptiveFilterTuning (pull request #250) 

    AdaptiveFilterTuning

Approved-by: Phani Motamarri <[email protected]>
    @dsambit
    dsambit committed Sep 22, 2018
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Commits on Sep 26, 2018

  1. Updated welcome message and version.

    @dsambit
    dsambit committed Sep 26, 2018
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  2. Updated manual parameters and release version.

    @dsambit
    dsambit committed Sep 26, 2018
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Commits on Sep 27, 2018

  1. Modified CMakeLists to rename the target lib as dftfem. Previously it… 

    … was dftFE which had a case conflict with TARGET name dftfe. This worked with intel compiler but compilation fails for gcc compilation
    @phanimotamarri
    phanimotamarri committed Sep 27, 2018
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