Add minor checks to PG-PuReMD and PuReMD. Major refactoring of sPuReMD:...
Add minor checks to PG-PuReMD and PuReMD. Major refactoring of sPuReMD: backport much of PuReMD code and add CUSTOM geo format.
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- PG-PuReMD/src/parallelreax.c 13 additions, 1 deletionPG-PuReMD/src/parallelreax.c
- PuReMD/src/geo_tools.c 22 additions, 15 deletionsPuReMD/src/geo_tools.c
- PuReMD/src/parallelreax.c 15 additions, 0 deletionsPuReMD/src/parallelreax.c
- PuReMD/src/reax_defs.h 14 additions, 14 deletionsPuReMD/src/reax_defs.h
- PuReMD/src/tool_box.c 5 additions, 5 deletionsPuReMD/src/tool_box.c
- environ/param.gpu.water 1 addition, 1 deletionenviron/param.gpu.water
- sPuReMD/Makefile.am 4 additions, 4 deletionssPuReMD/Makefile.am
- sPuReMD/src/GMRES.c 8 additions, 8 deletionssPuReMD/src/GMRES.c
- sPuReMD/src/QEq.c 15 additions, 11 deletionssPuReMD/src/QEq.c
- sPuReMD/src/allocate.c 36 additions, 4 deletionssPuReMD/src/allocate.c
- sPuReMD/src/allocate.h 2 additions, 0 deletionssPuReMD/src/allocate.h
- sPuReMD/src/box.c 74 additions, 114 deletionssPuReMD/src/box.c
- sPuReMD/src/box.h 2 additions, 10 deletionssPuReMD/src/box.h
- sPuReMD/src/control.c 544 additions, 0 deletionssPuReMD/src/control.c
- sPuReMD/src/control.h 29 additions, 0 deletionssPuReMD/src/control.h
- sPuReMD/src/ffield.c 5 additions, 608 deletionssPuReMD/src/ffield.c
- sPuReMD/src/ffield.h 2 additions, 14 deletionssPuReMD/src/ffield.h
- sPuReMD/src/forces.c 5 additions, 5 deletionssPuReMD/src/forces.c
- sPuReMD/src/geo_tools.c 394 additions, 251 deletionssPuReMD/src/geo_tools.c
- sPuReMD/src/geo_tools.h 20 additions, 9 deletionssPuReMD/src/geo_tools.h
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