sPuReMD: refactoring to better align with PuReMD code. PuReMD: backport...
sPuReMD: refactoring to better align with PuReMD code. PuReMD: backport sPuReMD changes from validation efforts against Fortran ReaxFF code.
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- Makefile.am 18 additions, 15 deletionsMakefile.am
- PuReMD/src/allocate.c 15 additions, 15 deletionsPuReMD/src/allocate.c
- PuReMD/src/basic_comm.c 2 additions, 2 deletionsPuReMD/src/basic_comm.c
- PuReMD/src/bond_orders.c 18 additions, 75 deletionsPuReMD/src/bond_orders.c
- PuReMD/src/bond_orders.h 0 additions, 5 deletionsPuReMD/src/bond_orders.h
- PuReMD/src/bonds.c 18 additions, 15 deletionsPuReMD/src/bonds.c
- PuReMD/src/charges.c 2 additions, 1 deletionPuReMD/src/charges.c
- PuReMD/src/charges.h 2 additions, 2 deletionsPuReMD/src/charges.h
- PuReMD/src/comm_tools.c 1 addition, 1 deletionPuReMD/src/comm_tools.c
- PuReMD/src/ffield.c 131 additions, 154 deletionsPuReMD/src/ffield.c
- PuReMD/src/ffield.h 3 additions, 1 deletionPuReMD/src/ffield.h
- PuReMD/src/forces.c 4 additions, 2 deletionsPuReMD/src/forces.c
- PuReMD/src/forces.h 6 additions, 1 deletionPuReMD/src/forces.h
- PuReMD/src/hydrogen_bonds.c 55 additions, 47 deletionsPuReMD/src/hydrogen_bonds.c
- PuReMD/src/init_md.c 1 addition, 1 deletionPuReMD/src/init_md.c
- PuReMD/src/linear_solvers.c 1 addition, 1 deletionPuReMD/src/linear_solvers.c
- PuReMD/src/lookup.c 1 addition, 1 deletionPuReMD/src/lookup.c
- PuReMD/src/multi_body.c 77 additions, 73 deletionsPuReMD/src/multi_body.c
- PuReMD/src/nonbonded.c 175 additions, 145 deletionsPuReMD/src/nonbonded.c
- PuReMD/src/nonbonded.h 5 additions, 5 deletionsPuReMD/src/nonbonded.h
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