PuReMD: backport changes for interaction function calculations. sPuReMD:...
PuReMD: backport changes for interaction function calculations. sPuReMD: alignment with PuReMD code.
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- PuReMD/src/bond_orders.c 366 additions, 471 deletionsPuReMD/src/bond_orders.c
- PuReMD/src/bond_orders.h 4 additions, 3 deletionsPuReMD/src/bond_orders.h
- PuReMD/src/bonds.c 36 additions, 29 deletionsPuReMD/src/bonds.c
- PuReMD/src/forces.c 2 additions, 2 deletionsPuReMD/src/forces.c
- PuReMD/src/hydrogen_bonds.c 22 additions, 28 deletionsPuReMD/src/hydrogen_bonds.c
- PuReMD/src/multi_body.c 21 additions, 23 deletionsPuReMD/src/multi_body.c
- PuReMD/src/nonbonded.c 44 additions, 36 deletionsPuReMD/src/nonbonded.c
- PuReMD/src/reax_types.h 13 additions, 18 deletionsPuReMD/src/reax_types.h
- PuReMD/src/torsion_angles.c 71 additions, 88 deletionsPuReMD/src/torsion_angles.c
- PuReMD/src/valence_angles.c 287 additions, 275 deletionsPuReMD/src/valence_angles.c
- sPuReMD/src/bond_orders.c 52 additions, 63 deletionssPuReMD/src/bond_orders.c
- sPuReMD/src/charges.c 7 additions, 7 deletionssPuReMD/src/charges.c
- sPuReMD/src/hydrogen_bonds.c 13 additions, 13 deletionssPuReMD/src/hydrogen_bonds.c
- sPuReMD/src/reax_types.h 3 additions, 3 deletionssPuReMD/src/reax_types.h
- sPuReMD/src/valence_angles.c 5 additions, 7 deletionssPuReMD/src/valence_angles.c
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