sPuReMD: fixes for multiple consecutive simulation codepath. Reorganization to...
sPuReMD: fixes for multiple consecutive simulation codepath. Reorganization to this codepath (some data structure now carry a flag to designation their allocation state). Fix bug in force field parser (atom type not truncated correctly). Charge sparse_matrix structs to be non-pointers to jive with new allocation state flag. Other code clean-up.
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- sPuReMD/src/allocate.c 77 additions, 70 deletionssPuReMD/src/allocate.c
- sPuReMD/src/allocate.h 9 additions, 6 deletionssPuReMD/src/allocate.h
- sPuReMD/src/charges.c 93 additions, 93 deletionssPuReMD/src/charges.c
- sPuReMD/src/ffield.c 12 additions, 10 deletionssPuReMD/src/ffield.c
- sPuReMD/src/forces.c 4 additions, 4 deletionssPuReMD/src/forces.c
- sPuReMD/src/grid.c 56 additions, 40 deletionssPuReMD/src/grid.c
- sPuReMD/src/grid.h 1 addition, 1 deletionsPuReMD/src/grid.h
- sPuReMD/src/init_md.c 82 additions, 62 deletionssPuReMD/src/init_md.c
- sPuReMD/src/init_md.h 1 addition, 1 deletionsPuReMD/src/init_md.h
- sPuReMD/src/io_tools.c 2 additions, 2 deletionssPuReMD/src/io_tools.c
- sPuReMD/src/lin_alg.c 200 additions, 201 deletionssPuReMD/src/lin_alg.c
- sPuReMD/src/lin_alg.h 4 additions, 4 deletionssPuReMD/src/lin_alg.h
- sPuReMD/src/reax_types.h 13 additions, 9 deletionssPuReMD/src/reax_types.h
- sPuReMD/src/spuremd.c 15 additions, 1 deletionsPuReMD/src/spuremd.c
- sPuReMD/src/tool_box.c 7 additions, 4 deletionssPuReMD/src/tool_box.c
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