Merge with EEM branch. Re-enable sPuReMD sub-directory.
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- .gitignore 6 additions, 0 deletions.gitignore
- Makefile.am 2 additions, 2 deletionsMakefile.am
- configure.ac 1 addition, 1 deletionconfigure.ac
- data/benchmarks/water/ffield_Achtyl 424 additions, 0 deletionsdata/benchmarks/water/ffield_Achtyl
- data/benchmarks/water/ffield_acks2.water 364 additions, 0 deletionsdata/benchmarks/water/ffield_acks2.water
- data/benchmarks/water/ffield_acks2_300.water 364 additions, 0 deletionsdata/benchmarks/water/ffield_acks2_300.water
- environ/param.gpu.water 16 additions, 9 deletionsenviron/param.gpu.water
- sPuReMD/Makefile.am 2 additions, 2 deletionssPuReMD/Makefile.am
- sPuReMD/src/allocate.c 5 additions, 3 deletionssPuReMD/src/allocate.c
- sPuReMD/src/charges.c 1378 additions, 291 deletionssPuReMD/src/charges.c
- sPuReMD/src/charges.h 3 additions, 3 deletionssPuReMD/src/charges.h
- sPuReMD/src/control.c 57 additions, 30 deletionssPuReMD/src/control.c
- sPuReMD/src/ffield.c 1 addition, 0 deletionssPuReMD/src/ffield.c
- sPuReMD/src/forces.c 404 additions, 49 deletionssPuReMD/src/forces.c
- sPuReMD/src/geo_tools.c 3 additions, 3 deletionssPuReMD/src/geo_tools.c
- sPuReMD/src/grid.c 12 additions, 12 deletionssPuReMD/src/grid.c
- sPuReMD/src/grid.h 1 addition, 1 deletionsPuReMD/src/grid.h
- sPuReMD/src/init_md.c 200 additions, 75 deletionssPuReMD/src/init_md.c
- sPuReMD/src/integrate.c 3 additions, 3 deletionssPuReMD/src/integrate.c
- sPuReMD/src/lin_alg.c 97 additions, 99 deletionssPuReMD/src/lin_alg.c
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