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Remove some pieces from forcerec.h
2018-07-02
Mark Abraham
Remove some pieces from forcerec.h
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2018-06-29
Mark Abraham
New quote from ISC2018
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2018-06-25
Mark Abraham
Test both internal and external clFFT build in Jenkins
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2018-06-25
Mark Abraham
Fix unused variable warnings
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2018-06-22
Mark Abraham
Update energy and trajectory frame types
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2018-06-13
Mark Abraham
Call Constraints::setConstraints with other setup code
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2018-06-13
Mark Abraham
Use initializer lists for Lincs and Task
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2018-06-13
Mark Abraham
Use more containers and views for constraints code
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2018-06-13
Mark Abraham
Bump lmfit support to version 7
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2018-06-12
Mark Abraham
Prepare for GROMACS 2019 release notes
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2018-06-06
Mark Abraham
Move IMD initialization and fuse DD setup
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2018-06-05
Mark Abraham
Make proper BoxDeformation class
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2018-06-05
Mark Abraham
Separate flexible constraint counting
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2018-06-05
Mark Abraham
Make Constraints a proper class
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2018-06-04
Mark Abraham
Update Awh initialization and lifetime management
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2018-06-04
Mark Abraham
Remove redundant shell-code fatal errors
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2018-05-25
Mark Abraham
Clean up force.h and its use
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2018-05-24
Mark Abraham
Remove bDomDec from t_forcerec
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2018-05-24
Mark Abraham
Move responsibility for bonded threading decomposition
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2018-05-24
Mark Abraham
Relocate GPU initialization for PME
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2018-05-24
Mark Abraham
Reform Ewald-module cmake handling
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2018-05-23
Mark Abraham
Clean up PME testing
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2018-05-04
Mark Abraham
Merge "Merge branch release-2018"
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2018-05-04
Mark Abraham
More const correctness
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2018-05-03
Mark Abraham
Merge branch release-2018
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2018-04-26
Mark Abraham
Revert "Tweak PME run mode checks"
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2018-04-25
Mark Abraham
Refactor SD update
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2018-04-18
Mark Abraham
Introduce gmx_used_in_debug
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2018-04-17
Mark Abraham
Shift per-step control logic to do_md
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2018-04-17
Mark Abraham
Break apart update_constraints
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2018-04-16
Mark Abraham
Updated mdrun comparison infrastructure
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2018-04-13
Mark Abraham
Merge branch release-2018
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2018-04-13
Mark Abraham
Clean up constraints code
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2018-04-12
Mark Abraham
Remove use of where(), if DEBUG etc.
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2018-04-12
Mark Abraham
Reorganize energy evaluation for EM
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2018-04-05
Mark Abraham
Simplified handling of simulation runners
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2018-04-05
Mark Abraham
Create gromacs/mdrun module and move code there
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2018-04-04
Mark Abraham
Quiet checkpoint reading
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2018-04-03
Mark Abraham
Remove leftover mention of twin-range scheme
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2018-04-03
Mark Abraham
Merge "Merge branch release-2018"
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2018-03-28
Mark Abraham
Free more memory in grompp and mdrun
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2018-03-28
Mark Abraham
Merge branch release-2018
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2018-03-27
Mark Abraham
Clarified mdp options relating to bonds
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2018-03-27
Mark Abraham
More gcc-8 fixes for POWER
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2018-03-22
Mark Abraham
Updated to prepare for 2018.2 release
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2018-03-21
Mark Abraham
Version 2018.1
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2018-03-21
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
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2018-03-21
Mark Abraham
Update release notes for 2018.1
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2018-03-20
Mark Abraham
Merge branch release-2016 into release-2018
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2018-03-20
Mark Abraham
Update use of gpu_id in Jenkins
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2018-03-20
Mark Abraham
Update use of gpu_id in Jenkins
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2018-03-20
Mark Abraham
Update use of gpu_id in Jenkins
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2018-03-20
Mark Abraham
Add helper function to make a vector from an ArrayRef
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2018-03-19
Mark Abraham
Fix VSX SIMD with gcc 8
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2018-03-14
Mark Abraham
Make a persistent physical node communicator
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2018-03-13
Mark Abraham
Add more const to uses of t_commrec and t_inputrec
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2018-03-13
Mark Abraham
Introduce constrain_shake
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2018-03-13
Mark Abraham
Merge "Merge branch release-2018"
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2018-03-12
Mark Abraham
Test gcc-6 and cuda-9.0
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2018-03-06
Mark Abraham
Merge branch release-2018
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2018-03-06
Mark Abraham
Fixed dvdlambda for SHAKE + FE
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2018-02-28
Mark Abraham
Moved and removed constraint code
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2018-02-28
Mark Abraham
Reorganized constraint code
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2018-02-27
Mark Abraham
Fix GPU utils test
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2018-02-26
Mark Abraham
Permit define .mdp field to assign values
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2018-02-26
Mark Abraham
Organize for recording 2016-era release notes and add...
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2018-02-21
Mark Abraham
Enhanced docs of pimpl pointer helper
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2018-02-19
Mark Abraham
Remove cycle suppression
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2018-02-19
Mark Abraham
Disallowed change of ensemble for checkpoint restart
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2018-02-16
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-16
Mark Abraham
Bumped patch version for next release
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2018-02-16
Mark Abraham
Merge branch release-2018 into master
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2018-02-16
Mark Abraham
Version 2016.5
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2018-02-15
Mark Abraham
Use struct for checkpoint header contents
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2018-02-14
Mark Abraham
Remove read_checkpoint_state
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2018-02-14
Mark Abraham
Use std::vector for checkpoint outputfiles
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2018-02-14
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-14
Mark Abraham
Fix bug in checkpoint error checking
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2018-02-14
Mark Abraham
Prepare release notes for 2018.1
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2018-02-13
Mark Abraham
Use death test only when supported
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2018-02-13
Mark Abraham
Separate multisim from commrec
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2018-02-12
Mark Abraham
Remove commrec from hardware detection
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2018-02-12
Mark Abraham
Analyse threads on node before setting affinities
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2018-02-12
Mark Abraham
Fix reading old force field files
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2018-02-09
Mark Abraham
Merge branch release-2018
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2018-02-08
Mark Abraham
Use more portable python shebangs
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2018-02-08
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
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2018-02-08
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-08
Mark Abraham
Merge "Merge branch 'release-2018' into master"
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2018-02-06
Mark Abraham
Prevent log file energy average printing dividing by...
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2018-02-06
Mark Abraham
Use isfinite unambiguously
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2018-01-30
Mark Abraham
Replace macros for multi-sim
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2018-01-30
Mark Abraham
Update GoogleTest to 1.8.0
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2018-01-27
Mark Abraham
Remove unused declaration
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2018-01-25
Mark Abraham
Remove unused fields of t_commrec
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2018-01-25
Mark Abraham
Reduced includes of common headers in headers
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2018-01-25
Mark Abraham
Removed mdrun -multi
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2018-01-24
Mark Abraham
Change multi-sim tests to use -multidir
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2018-01-24
Mark Abraham
Remove gmx_inline
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2018-01-24
Mark Abraham
Teach include sorter to ignore cmake-test files
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