sPuReMD: add functionality to run multiple MD simulations (for usage via...
sPuReMD: add functionality to run multiple MD simulations (for usage via integration with external codebases).
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- sPuReMD/src/allocate.c 75 additions, 45 deletionssPuReMD/src/allocate.c
- sPuReMD/src/allocate.h 4 additions, 4 deletionssPuReMD/src/allocate.h
- sPuReMD/src/charges.c 28 additions, 28 deletionssPuReMD/src/charges.c
- sPuReMD/src/ffield.c 127 additions, 59 deletionssPuReMD/src/ffield.c
- sPuReMD/src/ffield.h 1 addition, 1 deletionsPuReMD/src/ffield.h
- sPuReMD/src/forces.c 1 addition, 1 deletionsPuReMD/src/forces.c
- sPuReMD/src/geo_tools.c 34 additions, 18 deletionssPuReMD/src/geo_tools.c
- sPuReMD/src/geo_tools.h 8 additions, 8 deletionssPuReMD/src/geo_tools.h
- sPuReMD/src/grid.c 195 additions, 89 deletionssPuReMD/src/grid.c
- sPuReMD/src/grid.h 4 additions, 4 deletionssPuReMD/src/grid.h
- sPuReMD/src/init_md.c 512 additions, 410 deletionssPuReMD/src/init_md.c
- sPuReMD/src/init_md.h 2 additions, 2 deletionssPuReMD/src/init_md.h
- sPuReMD/src/lin_alg.c 19 additions, 17 deletionssPuReMD/src/lin_alg.c
- sPuReMD/src/list.c 6 additions, 3 deletionssPuReMD/src/list.c
- sPuReMD/src/list.h 1 addition, 1 deletionsPuReMD/src/list.h
- sPuReMD/src/reax_types.h 33 additions, 15 deletionssPuReMD/src/reax_types.h
- sPuReMD/src/restart.c 24 additions, 11 deletionssPuReMD/src/restart.c
- sPuReMD/src/restart.h 6 additions, 6 deletionssPuReMD/src/restart.h
- sPuReMD/src/spuremd.c 116 additions, 23 deletionssPuReMD/src/spuremd.c
- sPuReMD/src/spuremd.h 3 additions, 0 deletionssPuReMD/src/spuremd.h
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