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fixes #3
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grammar
Merge branch 'master' of github.com-oleweidner:radical-cybertools/HT-BAC
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fixes #5
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fixes #4
MPI-ified & Kernel-abstracted version of FE calculations
snapshot. execution fails currently due to #172
kernel-abstracted test job
kernel-abstracted workload
snapshot
working MPI version of MMPBSA
MMPBSA.MPI: 4 cores now actually split execution time by 4... :)
snapshot
fixed checkenv for MPI version of MMPBSA
fixed HT-BAC workload execution
simchain --checkenv
working 16-core namd2 job
parallel workload execution