sPuReMD: fix issue with graph coloring causing sporadic failures in solver...
sPuReMD: fix issue with graph coloring causing sporadic failures in solver convergence for EE and ACKS2. Conditionally change the charge matrix for ICHOLT and ILU(T) preconditioning. Refactor graph coloring code.
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- sPuReMD/src/charges.c 73 additions, 50 deletionssPuReMD/src/charges.c
- sPuReMD/src/init_md.c 67 additions, 1 deletionsPuReMD/src/init_md.c
- sPuReMD/src/lin_alg.c 163 additions, 274 deletionssPuReMD/src/lin_alg.c
- sPuReMD/src/lin_alg.h 3 additions, 1 deletionsPuReMD/src/lin_alg.h
- sPuReMD/src/mytypes.h 17 additions, 2 deletionssPuReMD/src/mytypes.h
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