Repex submission new#222

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candidechamp wants to merge 14 commits into

rinikerlab:release3from

candidechamp:repex_submission_new

Commits on Feb 23, 2022

Remove old REPLICA_EDS block, fix parsing error in new REPLICA_EDS block
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Add options to repex_run() to submit replica exchange type simulations with proper conformations
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adapt simulation_run_worker to dispatch runs to repex_mpi or md/md_mpi automatically
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first addition of str2bool to parse input
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fixing string2bool for REPLICA_EDS block parser
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Commits on Feb 24, 2022

debugging code from previous commits
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fix bug related to lsf with OMP export statement
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debug the naming of the coordinates for repex_mpi runs
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change default option so it is consistent with the rest of the code
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more changes to ensure that repex runs use the correct conformations in all cases
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remove debug print statement
candidechamp
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Commits on Feb 25, 2022

Ensure that the check for all conformations happens at the right step depending on multi node / single node setup
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Merge branch 'repex_submission_new' of github.com:candidechamp/PyGromosTools into repex_submission_new
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Commits on Mar 10, 2022

Merge branch 'release3' into repex_submission_new
candidechamp
authored