sPuReMD: add dummy atom support for other geometry file formats (PDB, custom)....
sPuReMD: add dummy atom support for other geometry file formats (PDB, custom). Rework interal logging during debugging for memory management. Other code clean-up.
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- sPuReMD/src/allocate.c 28 additions, 43 deletionssPuReMD/src/allocate.c
- sPuReMD/src/analyze.c 17 additions, 17 deletionssPuReMD/src/analyze.c
- sPuReMD/src/charges.c 18 additions, 21 deletionssPuReMD/src/charges.c
- sPuReMD/src/control.c 8 additions, 8 deletionssPuReMD/src/control.c
- sPuReMD/src/ffield.c 57 additions, 89 deletionssPuReMD/src/ffield.c
- sPuReMD/src/forces.c 5 additions, 4 deletionssPuReMD/src/forces.c
- sPuReMD/src/geo_tools.c 63 additions, 27 deletionssPuReMD/src/geo_tools.c
- sPuReMD/src/grid.c 92 additions, 92 deletionssPuReMD/src/grid.c
- sPuReMD/src/init_md.c 302 additions, 298 deletionssPuReMD/src/init_md.c
- sPuReMD/src/io_tools.c 36 additions, 36 deletionssPuReMD/src/io_tools.c
- sPuReMD/src/lin_alg.c 64 additions, 67 deletionssPuReMD/src/lin_alg.c
- sPuReMD/src/list.c 18 additions, 18 deletionssPuReMD/src/list.c
- sPuReMD/src/lookup.c 50 additions, 56 deletionssPuReMD/src/lookup.c
- sPuReMD/src/reax_types.h 4 additions, 2 deletionssPuReMD/src/reax_types.h
- sPuReMD/src/restart.c 8 additions, 8 deletionssPuReMD/src/restart.c
- sPuReMD/src/spuremd.c 22 additions, 33 deletionssPuReMD/src/spuremd.c
- sPuReMD/src/tool_box.c 88 additions, 51 deletionssPuReMD/src/tool_box.c
- sPuReMD/src/tool_box.h 9 additions, 12 deletionssPuReMD/src/tool_box.h
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