sPuReMD: improvements for building in debug mode (add assertion support for...
sPuReMD: improvements for building in debug mode (add assertion support for run-time checks). Fix issue with Verlet list recomputation logic being incorrect. Fixes to be string comparisons.
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- configure.ac 8 additions, 0 deletionsconfigure.ac
- sPuReMD/src/bond_orders.c 1 addition, 1 deletionsPuReMD/src/bond_orders.c
- sPuReMD/src/box.c 8 additions, 5 deletionssPuReMD/src/box.c
- sPuReMD/src/forces.c 24 additions, 18 deletionssPuReMD/src/forces.c
- sPuReMD/src/geo_tools.c 24 additions, 17 deletionssPuReMD/src/geo_tools.c
- sPuReMD/src/init_md.c 2 additions, 0 deletionssPuReMD/src/init_md.c
- sPuReMD/src/list.c 4 additions, 0 deletionssPuReMD/src/list.c
- sPuReMD/src/list.h 17 additions, 0 deletionssPuReMD/src/list.h
- sPuReMD/src/multi_body.c 4 additions, 4 deletionssPuReMD/src/multi_body.c
- sPuReMD/src/neighbors.c 23 additions, 18 deletionssPuReMD/src/neighbors.c
- sPuReMD/src/reax_types.h 7 additions, 0 deletionssPuReMD/src/reax_types.h
- sPuReMD/src/reset_tools.c 1 addition, 1 deletionsPuReMD/src/reset_tools.c
- sPuReMD/src/tool_box.c 5 additions, 3 deletionssPuReMD/src/tool_box.c
- sPuReMD/src/tool_box.h 1 addition, 1 deletionsPuReMD/src/tool_box.h
- sPuReMD/src/torsion_angles.c 19 additions, 15 deletionssPuReMD/src/torsion_angles.c
- sPuReMD/src/traj.c 73 additions, 9 deletionssPuReMD/src/traj.c
- sPuReMD/src/traj.h 0 additions, 72 deletionssPuReMD/src/traj.h
- sPuReMD/src/valence_angles.c 8 additions, 2 deletionssPuReMD/src/valence_angles.c
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