Test: fix Python wrapper for QM/MM (interfaces out-of-date). Fix Fortran...
Test: fix Python wrapper for QM/MM (interfaces out-of-date). Fix Fortran tester bugs. Add test artifacts.
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- PG-PuReMD/src/cuda/cuda_bonds.cu 25 additions, 36 deletionsPG-PuReMD/src/cuda/cuda_bonds.cu
- PG-PuReMD/src/cuda/cuda_forces.cu 96 additions, 40 deletionsPG-PuReMD/src/cuda/cuda_forces.cu
- PG-PuReMD/src/cuda/cuda_multi_body.cu 32 additions, 48 deletionsPG-PuReMD/src/cuda/cuda_multi_body.cu
- PG-PuReMD/src/cuda/cuda_torsion_angles.cu 99 additions, 117 deletionsPG-PuReMD/src/cuda/cuda_torsion_angles.cu
- PG-PuReMD/src/cuda/cuda_valence_angles.cu 224 additions, 274 deletionsPG-PuReMD/src/cuda/cuda_valence_angles.cu
- PG-PuReMD/src/cuda/cuda_valence_angles.h 5 additions, 4 deletionsPG-PuReMD/src/cuda/cuda_valence_angles.h
- PG-PuReMD/src/reax_types.h 3 additions, 1 deletionPG-PuReMD/src/reax_types.h
- test/library/qmmm_amber/forces_charges.txt 777 additions, 0 deletionstest/library/qmmm_amber/forces_charges.txt
- test/library/qmmm_amber/fortran_stub/driver.F03 18 additions, 8 deletionstest/library/qmmm_amber/fortran_stub/driver.F03
- test/library/qmmm_amber/fortran_stub/forces_charges.txt 776 additions, 0 deletionstest/library/qmmm_amber/fortran_stub/forces_charges.txt
- test/library/qmmm_amber/fortran_stub/reaxff_puremd.F03 1 addition, 1 deletiontest/library/qmmm_amber/fortran_stub/reaxff_puremd.F03
- test/library/qmmm_amber/fortran_stub/run_sim.bash 2 additions, 1 deletiontest/library/qmmm_amber/fortran_stub/run_sim.bash
- test/library/qmmm_amber/tester_AVE.py 9 additions, 4 deletionstest/library/qmmm_amber/tester_AVE.py
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