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[WIP] Adding Ewald+SPME longrange force solvers #24

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[WIP] Adding Ewald+SPME longrange force solvers #24

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Commits on Nov 26, 2019

  1. very preliminary setup of ewald force framework

    @sfogerty
    sfogerty committed Nov 26, 2019
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  2. progress on ewald force calcs

    @sfogerty
    sfogerty committed Nov 26, 2019
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Commits on Dec 4, 2019

  1. separate folder for longrange_force_types

    @sfogerty
    sfogerty committed Dec 4, 2019
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  2. remove ExaMiniMD licence from added files

    @sfogerty
    sfogerty committed Dec 4, 2019
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  3. progress and notes on ewald implementation

    @sfogerty
    sfogerty committed Dec 4, 2019
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Commits on Dec 5, 2019

  1. cleaned up kspace computation and removed reduction

    @sfogerty
    sfogerty committed Dec 5, 2019
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  2. fix build for longrange force header

    @sfogerty
    sfogerty committed Dec 5, 2019
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  3. fixing build issues

    @sfogerty
    sfogerty committed Dec 5, 2019
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  4. fix build issues

    @sfogerty
    sfogerty committed Dec 5, 2019
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Commits on Dec 6, 2019

  1. Make longrange optional with CMake flag

    @streeve
    streeve committed Dec 6, 2019
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Commits on Dec 9, 2019

  1. add real-space calcs to ewald solve

    @sfogerty
    sfogerty committed Dec 9, 2019
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  2. fix compile errors

    @sfogerty
    sfogerty committed Dec 9, 2019
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Commits on Dec 11, 2019

  1. add function names to par_for loops

    @sfogerty
    sfogerty committed Dec 11, 2019
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  2. throw error for not half_neigh

    @sfogerty
    sfogerty committed Dec 11, 2019
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Commits on Dec 12, 2019

  1. Add optional Cajita dependency

    @streeve
    streeve committed Dec 12, 2019
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  2. Add optional FFTW dependency / cuFFT usage for longrange

    @streeve
    streeve committed Dec 12, 2019
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  3. removing comm from force calcs

    @sfogerty
    sfogerty committed Dec 12, 2019
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  4. add comm to Ewald force

    @sfogerty
    sfogerty committed Dec 12, 2019
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  5. Merge branch 'longrange' of https://github.com/sfogerty/CabanaMD into… 

    … longrange
    @streeve
    streeve committed Dec 12, 2019
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  6. start of adding SPME

    @sfogerty
    sfogerty committed Dec 12, 2019
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  7. Add input parsing for longrange and charges, make charge (q) useable 

    Add example file for NaCl
    @streeve
    streeve committed Dec 12, 2019
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  8. Merge branch 'longrange' of https://github.com/sfogerty/CabanaMD into… 

    … longrange
    @streeve
    streeve committed Dec 12, 2019
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  9. added FindFFTW3

    @sfogerty
    sfogerty committed Dec 12, 2019
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Commits on Dec 13, 2019

  1. start of ading Cajita mesh

    @sfogerty
    sfogerty committed Dec 13, 2019
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  2. add SPME c file and clean up functions

    @sfogerty
    sfogerty committed Dec 13, 2019
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  3. more cleanup SPME

    @sfogerty
    sfogerty committed Dec 13, 2019
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  4. cleanup and ready to add Cajita meshes

    @sfogerty
    sfogerty committed Dec 13, 2019
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  5. fix GlobalMesh type

    @sfogerty
    sfogerty committed Dec 13, 2019
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  6. merge master with new travis file

    @sfogerty
    sfogerty committed Dec 13, 2019
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Commits on Dec 17, 2019

  1. add Cajita pointSet

    @sfogerty
    sfogerty committed Dec 17, 2019
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  2. Merge branch 'master' into longrange 

    Conflicts:
	CMakeLists.txt
	src/input.cpp
	src/input.h
	src/modules_force.h
	src/types.h

Adding NNP
    @streeve
    streeve committed Dec 17, 2019
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  3. Add longrange to travis

    @streeve
    streeve committed Dec 17, 2019
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  4. Add canary build; fix travis

    @streeve
    streeve committed Dec 17, 2019
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  5. Fix file list

    @streeve
    streeve committed Dec 17, 2019
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  6. Move constants

    @streeve
    streeve committed Dec 17, 2019
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  7. Adding Cajita mesh to SPME

    @sfogerty
    sfogerty committed Dec 17, 2019
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  8. Consistent initialization for longrange; always tune for now

    @streeve
    streeve committed Dec 17, 2019
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  9. Cleanup Ewald, split force and energy calc

    @streeve
    streeve committed Dec 17, 2019
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  10. Fix travis

    @streeve
    streeve committed Dec 17, 2019
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  11. Merge branch 'longrange' of https://github.com/sfogerty/CabanaMD into… 

    … longrange

Conflicts:
	src/longrange_force_types/force_spme_cabana_neigh.h
    @streeve
    streeve committed Dec 17, 2019
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Commits on Dec 19, 2019

  1. Add HEFFTE dependency in place of FFTW/cuFFT

    @streeve
    streeve committed Dec 19, 2019
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  2. Clean up initialization

    @streeve
    streeve committed Dec 19, 2019
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  3. Add full module names

    @streeve
    streeve committed Dec 19, 2019
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  4. Fix inputs; define actual NaCl settings

    @streeve
    streeve committed Dec 19, 2019
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  5. moved BC array to init

    @sfogerty
    sfogerty committed Dec 19, 2019
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  6. moved meshq and q_halo to create_mesh

    @sfogerty
    sfogerty committed Dec 19, 2019
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Commits on Dec 20, 2019

  1. Fixing Ewald inputs and init

    @streeve
    streeve committed Dec 20, 2019
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  2. adding Cajita FFTs

    @sfogerty
    sfogerty committed Dec 20, 2019
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Commits on Jan 6, 2020

  1. Fix longrange/charge inputs for GPU

    @streeve
    streeve committed Jan 6, 2020
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  2. Only print nnp info on one MPI rank

    @streeve
    streeve committed Jan 6, 2020
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  3. Use N_local, not N_global

    @streeve
    streeve committed Jan 6, 2020
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  4. One init function

    @streeve
    streeve committed Jan 6, 2020
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  5. Create neighbors and zero energy for longrange

    @streeve
    streeve committed Jan 6, 2020
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Commits on Jan 9, 2020

  1. Enable multiple lattices (e.g. B1 for NaCl)

    @streeve
    streeve committed Jan 9, 2020
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  2. Remove repeated code (moved to PE)

    @streeve
    streeve committed Jan 9, 2020
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Commits on Jan 10, 2020

  1. fixes for charge spreading/gathering using Cajita

    @sfogerty
    sfogerty committed Jan 10, 2020
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Commits on Jan 11, 2020

  1. Merge branch 'longrange' of https://github.com/sfogerty/CabanaMD into… 

    … longrange
    @streeve
    streeve committed Jan 11, 2020
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  2. Report total PE

    @streeve
    streeve committed Jan 11, 2020
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  3. fix travis for HEFFTE build

    @streeve
    streeve committed Jan 11, 2020
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Commits on Jan 14, 2020

  1. Run make format

    @streeve
    streeve committed Jan 14, 2020
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  2. Merge branch 'master' into longrange 

    Conflicts:
	src/binning_cabana.cpp
	src/binning_cabana.h
	src/cabanamd.cpp
	src/cabanamd.h
	src/comm_mpi.cpp
	src/comm_mpi.h
	src/force.cpp
	src/force.h
	src/force_types/force_lj_cabana_neigh.cpp
	src/force_types/force_lj_cabana_neigh.h
	src/force_types/force_lj_cabana_neigh_impl.h
	src/force_types/force_nnp_cabana_neigh.h
	src/force_types/force_nnp_cabana_neigh_impl.h
	src/force_types/nnp_cutoff.cpp
	src/force_types/nnp_element.cpp
	src/force_types/nnp_element.h
	src/force_types/nnp_mode.cpp
	src/force_types/nnp_mode.h
	src/force_types/nnp_mode_impl.h
	src/force_types/types_nnp.h
	src/input.cpp
	src/input.h
	src/integrator_nve.cpp
	src/integrator_nve.h
	src/main.cpp
	src/modules_force.h
	src/property_kine.cpp
	src/property_kine.h
	src/property_pote.cpp
	src/property_pote.h
	src/property_temperature.cpp
	src/property_temperature.h
	src/read_data.h
	src/system.cpp
	src/system.h
	src/types.h
    @streeve
    streeve committed Jan 14, 2020
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  3. fix travis for longrange

    @streeve
    streeve committed Jan 14, 2020
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Commits on Jan 15, 2020

  1. Don't reset per-type arrays (in case of multiple lattices)

    @streeve
    streeve committed Jan 15, 2020
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Commits on Jan 16, 2020

  1. Only add longrange PE if using longrange

    @streeve
    streeve committed Jan 16, 2020
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  2. Remove longrange bool and use LRforce_type

    @streeve
    streeve committed Jan 16, 2020
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Commits on Jan 17, 2020

  1. Merge branch 'master' into longrange 

    Conflicts:
	src/cabanamd.cpp
	src/read_data.h
    @streeve
    streeve committed Jan 17, 2020
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  2. Optional longrange exit

    @streeve
    streeve committed Jan 17, 2020
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Commits on Jan 27, 2020

  1. link heffte lib

    @sfogerty
    sfogerty committed Jan 27, 2020
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  2. add compute_energy and create_neigh_list

    @sfogerty
    sfogerty committed Jan 27, 2020
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  3. cmake: find and link FFTW for longrange

    @sfogerty
    sfogerty committed Jan 27, 2020
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Commits on Jan 28, 2020

  1. clang format

    @sfogerty
    sfogerty committed Jan 28, 2020
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Commits on Jan 29, 2020

  1. Fix Ewald->SPME mistakes

    @streeve
    streeve committed Jan 29, 2020
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Commits on Feb 10, 2020

  1. Clean up SPME; split force and energy

    @streeve
    streeve committed Feb 10, 2020
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Commits on Feb 19, 2020

  1. fixing energy units in Ewald

    @sfogerty
    sfogerty committed Feb 19, 2020
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  2. fixed units of Ewald energies

    @sfogerty
    sfogerty committed Feb 19, 2020
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Commits on Feb 20, 2020

  1. Energy units updated for SPME

    @sfogerty
    sfogerty committed Feb 20, 2020
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  2. cleanup formatting typo

    @sfogerty
    sfogerty committed Feb 20, 2020
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Commits on Feb 26, 2020

  1. tweak tuning for Ewald

    @sfogerty
    sfogerty committed Feb 26, 2020
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  2. merge small changes

    @sfogerty
    sfogerty committed Feb 26, 2020
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Commits on Feb 27, 2020

  1. force unit conversion

    @sfogerty
    sfogerty committed Feb 27, 2020
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Commits on Feb 28, 2020

  1. Merge branch 'master' into longrange 

    Conflicts:
	.travis.yml
	CMakeLists.txt
    @streeve
    streeve committed Feb 28, 2020
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Commits on Apr 24, 2020

  1. Merge branch 'master' into longrange 

    Update longrange with system/neighbor templates

Conflicts:
	CMakeLists.txt
	src/CMakeLists.txt
	src/CabanaMD_config.hpp.cmakein
	src/cabanamd.h
	src/cabanamd_impl.h
	src/force.h
	src/force_types/force_lj_cabana_neigh.h
	src/force_types/force_lj_cabana_neigh_impl.h
	src/force_types/force_nnp_cabana_neigh.h
	src/force_types/force_nnp_cabana_neigh_impl.h
	src/force_types/nnp_mode.cpp
	src/force_types/nnp_mode_impl.h
	src/inputFile.h
	src/inputFile_impl.h
	src/neighbor.h
	src/read_data.h
	src/system.cpp
	src/types.h
    @streeve
    streeve committed Apr 24, 2020
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  2. Clean warnings

    @streeve
    streeve committed Apr 24, 2020
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  3. Run make format

    @streeve
    streeve committed Apr 24, 2020
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  4. Fix build

    @streeve
    streeve committed Apr 24, 2020
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  5. Fix merge issues

    @streeve
    streeve committed Apr 24, 2020
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  6. Remove per-atom loop where it seems unnecessary

    @streeve
    streeve committed Apr 24, 2020
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Commits on Apr 25, 2020

  1. Fix more merge issues

    @streeve
    streeve committed Apr 25, 2020
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  2. Add longrange to printing

    @streeve
    streeve committed Apr 25, 2020
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Commits on May 4, 2020

  1. cmake: remove extra find_package

    @sfogerty
    sfogerty committed May 4, 2020
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  2. Remove cmake findFFTW

    @streeve
    streeve committed May 4, 2020
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  3. Separate init and init_longrange; simplify cutoff calculation

    @streeve
    streeve committed May 4, 2020
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Commits on Jun 2, 2020

  1. Clean up smpe

    @streeve
    streeve committed Jun 2, 2020
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Commits on Jun 5, 2020

  1. Merge branch 'master' into longrange and update LR for multiple devices 

    Conflicts:
	.travis.yml
	src/force_types/nnp_mode.h
	src/inputFile_impl.h
    @streeve
    streeve committed Jun 5, 2020
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  2. make format

    @streeve
    streeve committed Jun 5, 2020
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Commits on Jun 11, 2020

  1. remove Cajita from Travis

    @sfogerty
    sfogerty committed Jun 11, 2020
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  2. remove Cajita from CMakeLists

    @sfogerty
    sfogerty committed Jun 11, 2020
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  3. remove Cajita and heffte from src/CMakeLists

    @sfogerty
    sfogerty committed Jun 11, 2020
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  4. fix typos

    @sfogerty
    sfogerty committed Jun 11, 2020
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  5. fix travis logic

    @sfogerty
    sfogerty committed Jun 11, 2020
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  6. logic test

    @sfogerty
    sfogerty committed Jun 11, 2020
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  7. fix possible parse issue travis

    @sfogerty
    sfogerty committed Jun 11, 2020
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  8. parsing fix again

    @sfogerty
    sfogerty committed Jun 11, 2020
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  9. try different travis logic

    @sfogerty
    sfogerty committed Jun 11, 2020
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  10. Use CABANA_OPTS to get longrange flags

    @sfogerty
    sfogerty committed Jun 11, 2020
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  11. typo

    @sfogerty
    sfogerty committed Jun 11, 2020
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  12. fix syntax travis

    @sfogerty
    sfogerty committed Jun 11, 2020
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  13. try again

    @sfogerty
    sfogerty committed Jun 11, 2020
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  14. finalize

    @sfogerty
    sfogerty committed Jun 11, 2020
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  15. switch to get my test Cabana

    @sfogerty
    sfogerty committed Jun 11, 2020
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  16. switch to my fixed tree of Cabana

    @sfogerty
    sfogerty committed Jun 11, 2020
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  17. fix git branch getting

    @sfogerty
    sfogerty committed Jun 11, 2020
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  18. fix git checkout

    @sfogerty
    sfogerty committed Jun 11, 2020
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  19. branch fix

    @sfogerty
    sfogerty committed Jun 11, 2020
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  20. test remove cajita include

    @sfogerty
    sfogerty committed Jun 11, 2020
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  21. remove cajita include

    @sfogerty
    sfogerty committed Jun 11, 2020
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  22. restore including Cajita

    @sfogerty
    sfogerty committed Jun 11, 2020
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  23. wrong file to include Cajita...

    @sfogerty
    sfogerty committed Jun 11, 2020
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  24. include Cajita in correct file

    @sfogerty
    sfogerty committed Jun 11, 2020
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  25. format

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    sfogerty committed Jun 11, 2020
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Commits on Jun 12, 2020

  1. link Cajita

    @sfogerty
    sfogerty committed Jun 12, 2020
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  2. link Cabana::Cajita

    @sfogerty
    sfogerty committed Jun 12, 2020
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  3. include Cajita

    @sfogerty
    sfogerty committed Jun 12, 2020
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  4. dont need kokkos in CMAKE_PREFIX_PATH for CabanaMD

    @sfogerty
    sfogerty committed Jun 12, 2020
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  5. try REQUIRE_CAJITA

    @sfogerty
    sfogerty committed Jun 12, 2020
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  6. Update .travis.yml

    @sfogerty
    sfogerty committed Jun 12, 2020
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  7. switch REQUIRE and ENABLE

    @sfogerty
    sfogerty committed Jun 12, 2020
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  8. remove REQUIRE_CAJITA

    @sfogerty
    sfogerty committed Jun 12, 2020
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Commits on Jun 15, 2020

  1. pull ECP-copa Cabana after recent fix

    @sfogerty
    sfogerty committed Jun 15, 2020
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  2. clone Cabana master branch

    @sfogerty
    sfogerty committed Jun 15, 2020
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  3. Merge pull request #1 from sfogerty/longrange_testing 

    Longrange switch after Cajita/Cabana merge
    @sfogerty
    sfogerty committed Jun 15, 2020
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  4. Use Cabana heffte flag

    @streeve
    streeve committed Jun 15, 2020
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  5. remove travis testing of old branch

    @sfogerty
    sfogerty committed Jun 15, 2020
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  6. add travis testing of longrange branch (for now)

    @sfogerty
    sfogerty committed Jun 15, 2020
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  7. Merge branch 'master' into longrange 

    Conflicts:
	.travis.yml
    @streeve
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  8. Merge branch 'longrange' of https://github.com/sfogerty/CabanaMD into… 

    … longrange

Conflicts:
	.travis.yml
    @streeve
    streeve committed Jun 15, 2020
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  9. Remove space changes

    @streeve
    streeve committed Jun 15, 2020
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  10. Remove space changes

    @streeve
    streeve committed Jun 15, 2020
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Commits on Jul 16, 2020

  1. test travis

    @sfogerty
    sfogerty committed Jul 16, 2020
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  2. build heffte tagged v1.0-rc1

    @sfogerty
    sfogerty committed Jul 16, 2020
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Commits on Jul 23, 2020

  1. Merge branch 'master' into longrange 

    Merging output updates, LR init_coeff

Conflicts:
	src/cabanamd_impl.h
	src/force.h
	src/inputFile.h
	src/inputFile_impl.h
    @streeve
    streeve committed Jul 23, 2020
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  2. make format

    @streeve
    streeve committed Jul 23, 2020
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Commits on Aug 14, 2020

  1. Fix new coeff parsing

    @streeve
    streeve committed Aug 14, 2020
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  2. Merge branch 'master' into sfogerty-longrange

    @streeve
    streeve committed Aug 14, 2020
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  3. Include Cajita for heffte enable var

    @streeve
    streeve committed Aug 14, 2020
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Commits on Aug 18, 2020

  1. link Cajita for longrange

    @sfogerty
    sfogerty committed Aug 18, 2020
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Commits on Aug 19, 2020

  1. Include Cajita for heffte enable var

    @streeve
    streeve committed Aug 19, 2020
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  2. Fix longrange input error

    @streeve
    streeve committed Aug 19, 2020
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  3. Use new Halo interface

    @streeve
    streeve committed Aug 19, 2020
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Commits on Oct 29, 2020

  1. Merge branch 'master' of https://github.com/ECP-copa/CabanaMD

    @sfogerty
    sfogerty committed Oct 29, 2020
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Commits on Nov 3, 2020

  1. merge in recent changes from master

    @sfogerty
    sfogerty committed Nov 3, 2020
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  2. update FFT to use new Cabana-heFFTe API

    @sfogerty
    sfogerty committed Nov 3, 2020
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  3. Merge branch 'master' of https://github.com/ECP-copa/CabanaMD

    @sfogerty
    sfogerty committed Nov 3, 2020
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  4. Merge branch 'master' into longrange

    @sfogerty
    sfogerty committed Nov 3, 2020
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  5. lr forces using new system domain vars

    @sfogerty
    sfogerty committed Nov 3, 2020
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Commits on Nov 23, 2020

  1. Fix merge error

    @streeve
    streeve committed Nov 23, 2020
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  2. Fix multiple lattice creation

    @streeve
    streeve committed Nov 23, 2020
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  3. Simplify long range mesh

    @streeve
    streeve committed Nov 23, 2020
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  4. Use input file naming convention

    @streeve
    streeve committed Nov 23, 2020
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  5. make format

    @streeve
    streeve committed Nov 23, 2020
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Commits on Dec 4, 2020

  1. Read input once; create multiple lattices; create velocities once

    @streeve
    streeve committed Dec 4, 2020
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  2. Merge branch 'master' into longrange

    @streeve
    streeve committed Dec 4, 2020
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  3. Fix merge mistake

    @streeve
    streeve committed Dec 4, 2020
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  4. Cajita required

    @streeve
    streeve committed Dec 4, 2020
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Commits on Dec 9, 2020

  1. Resize before velocities

    @streeve
    streeve committed Dec 9, 2020
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Commits on Dec 10, 2020

  1. Merge branch 'master' into longrange

    @streeve
    streeve committed Dec 10, 2020
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  2. Fix format

    @streeve
    streeve committed Dec 10, 2020
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Commits on Feb 3, 2021

  1. Enable variable vector length per aosoa; only compile one layout

    @streeve @sfogerty
    streeve authored and sfogerty committed Feb 3, 2021
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  2. Enable variable vector length per NNP aosoa

    @streeve @sfogerty
    streeve authored and sfogerty committed Feb 3, 2021
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  3. Test different layouts

    @streeve @sfogerty
    streeve authored and sfogerty committed Feb 3, 2021
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  4. Merge branch 'master' into longrange

    @sfogerty
    sfogerty committed Feb 3, 2021
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  5. update layout type in create_velocities

    @sfogerty
    sfogerty committed Feb 3, 2021
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  6. update to new Cabana-heFFTe interface

    @sfogerty
    sfogerty committed Feb 3, 2021
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  7. use heFFTe 2.0

    @sfogerty
    sfogerty committed Feb 3, 2021
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  8. update travis with REQUIRES for Cabana

    @sfogerty
    sfogerty committed Feb 3, 2021
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Commits on Mar 30, 2021

  1. change spme input to spme

    @sfogerty
    sfogerty committed Mar 30, 2021
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  2. remove setting host charges to zero

    @sfogerty
    sfogerty committed Mar 30, 2021
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  3. shift BC indices to avoid ghost cells

    @sfogerty
    sfogerty committed Mar 30, 2021
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  4. fix typo in setting complex charge view

    @sfogerty
    sfogerty committed Mar 30, 2021
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Commits on Jun 14, 2021

  1. Merge branch 'master' into longrange

    @streeve
    streeve committed Jun 14, 2021
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  2. initialize charge if not in input file

    @streeve
    streeve committed Jun 14, 2021
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