PG-PuReMD: begin merging preconditioner code from sPuReMD. Make data...
PG-PuReMD: begin merging preconditioner code from sPuReMD. Make data structures between sPuReMD and PG-PuReMD consistent. Update control file parsing.
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- PG-PuReMD/src/charges.c 751 additions, 347 deletionsPG-PuReMD/src/charges.c
- PG-PuReMD/src/charges.h 3 additions, 2 deletionsPG-PuReMD/src/charges.h
- PG-PuReMD/src/control.c 17 additions, 0 deletionsPG-PuReMD/src/control.c
- PG-PuReMD/src/cuda/cuda_charges.cu 10 additions, 16 deletionsPG-PuReMD/src/cuda/cuda_charges.cu
- PG-PuReMD/src/forces.c 1 addition, 1 deletionPG-PuReMD/src/forces.c
- PG-PuReMD/src/io_tools.c 1 addition, 1 deletionPG-PuReMD/src/io_tools.c
- PG-PuReMD/src/lin_alg.c 25 additions, 0 deletionsPG-PuReMD/src/lin_alg.c
- PG-PuReMD/src/lin_alg.h 3 additions, 0 deletionsPG-PuReMD/src/lin_alg.h
- PG-PuReMD/src/reax_types.h 68 additions, 36 deletionsPG-PuReMD/src/reax_types.h
- PG-PuReMD/src/reset_tools.c 1 addition, 2 deletionsPG-PuReMD/src/reset_tools.c
- PG-PuReMD/src/tool_box.c 9 additions, 9 deletionsPG-PuReMD/src/tool_box.c
- sPuReMD/src/analyze.c 3 additions, 8 deletionssPuReMD/src/analyze.c
- sPuReMD/src/charges.c 31 additions, 38 deletionssPuReMD/src/charges.c
- sPuReMD/src/charges.h 1 addition, 2 deletionssPuReMD/src/charges.h
- sPuReMD/src/control.c 381 additions, 379 deletionssPuReMD/src/control.c
- sPuReMD/src/forces.c 3 additions, 2 deletionssPuReMD/src/forces.c
- sPuReMD/src/four_body_interactions.c 2 additions, 1 deletionsPuReMD/src/four_body_interactions.c
- sPuReMD/src/init_md.c 1 addition, 1 deletionsPuReMD/src/init_md.c
- sPuReMD/src/integrate.c 43 additions, 76 deletionssPuReMD/src/integrate.c
- sPuReMD/src/mytypes.h 83 additions, 8 deletionssPuReMD/src/mytypes.h
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