sPuReMD: finalize sPuReMD multiple consecutive simulation code (for...
sPuReMD: finalize sPuReMD multiple consecutive simulation code (for integration with other codebases).
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- sPuReMD/src/charges.c 71 additions, 295 deletionssPuReMD/src/charges.c
- sPuReMD/src/charges.h 4 additions, 3 deletionssPuReMD/src/charges.h
- sPuReMD/src/ffield.c 50 additions, 16 deletionssPuReMD/src/ffield.c
- sPuReMD/src/forces.c 4 additions, 4 deletionssPuReMD/src/forces.c
- sPuReMD/src/forces.h 4 additions, 4 deletionssPuReMD/src/forces.h
- sPuReMD/src/init_md.c 25 additions, 25 deletionssPuReMD/src/init_md.c
- sPuReMD/src/init_md.h 3 additions, 0 deletionssPuReMD/src/init_md.h
- sPuReMD/src/integrate.c 11 additions, 14 deletionssPuReMD/src/integrate.c
- sPuReMD/src/integrate.h 13 additions, 13 deletionssPuReMD/src/integrate.h
- sPuReMD/src/lin_alg.c 22 additions, 21 deletionssPuReMD/src/lin_alg.c
- sPuReMD/src/lin_alg.h 2 additions, 2 deletionssPuReMD/src/lin_alg.h
- sPuReMD/src/list.c 22 additions, 0 deletionssPuReMD/src/list.c
- sPuReMD/src/reax_types.h 18 additions, 3 deletionssPuReMD/src/reax_types.h
- sPuReMD/src/spuremd.c 60 additions, 12 deletionssPuReMD/src/spuremd.c
- sPuReMD/src/spuremd.h 4 additions, 1 deletionsPuReMD/src/spuremd.h
- tools/driver.py 25 additions, 4 deletionstools/driver.py
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