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Add end-to-end tests of energy minimization
2018-10-03
Mark Abraham
Add end-to-end tests of energy minimization
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2018-10-03
Mark Abraham
Basic modernization of md5 handling
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2018-10-02
Mark Abraham
Reduce mdrun tests using group scheme
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2018-10-01
Mark Abraham
Fix gcc-8 warnings about strings
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2018-10-01
Mark Abraham
Add release notes for removing non-reproducible aspects
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2018-10-01
Mark Abraham
Tests for md5 computation on open files
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2018-09-29
Mark Abraham
Remove NVML support
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2018-09-29
Mark Abraham
Stop ICC ICE
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2018-09-28
Mark Abraham
Use more default initialization of mdrun structs
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2018-09-28
Mark Abraham
Make some symbols in gmxpre-config.h always defined
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2018-09-26
Mark Abraham
Clarify distinct paths for mdrun log file handling
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2018-09-24
Mark Abraham
Fix Doxygen links
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2018-09-23
Mark Abraham
Leak less from gromppp with cmap
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2018-09-20
Mark Abraham
Update to test with clang-7
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2018-09-18
Mark Abraham
Separated partitioning and dlb code within domdec
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2018-09-18
Mark Abraham
Add not_null from GSL
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2018-09-13
Mark Abraham
Eliminate main.h
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2018-09-11
Mark Abraham
Replace C-style library file handling with RAII approaches
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2018-09-11
Mark Abraham
Improve DD logging
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2018-09-11
Mark Abraham
Replace readConformation with TopologyInformation
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2018-09-09
Mark Abraham
Change TopologyInformation implementation
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2018-09-07
Mark Abraham
Fix grompp memory leaks
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2018-09-07
Mark Abraham
Minor fixes to GPU build system
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2018-09-07
Mark Abraham
Separate simulation database used in tests
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2018-09-05
Mark Abraham
Be quieter when failing to detect GPUs
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2018-08-30
Mark Abraham
Update testing matrices for coverage and speed
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2018-08-29
Mark Abraham
Merge branch release-2018
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2018-08-29
Mark Abraham
Move clang-tidy build
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2018-08-28
Mark Abraham
Fix more clang-tidy issues
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2018-08-27
Mark Abraham
Fix use of nullptr
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2018-08-24
Mark Abraham
Fix build without TNG
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2018-08-24
Mark Abraham
Merge branch release-2018
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2018-08-22
Mark Abraham
Fix handling of counter resets
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2018-08-22
Mark Abraham
Permit PME on GPUs only for dynamical integrators
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2018-08-21
Mark Abraham
Re-implemented mdrun -rerun tests
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2018-08-21
Mark Abraham
Fix assertions for SD update
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2018-08-14
Mark Abraham
Fix enforced rotation energy output
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2018-08-05
Mark Abraham
Reform enforced rotation working data
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2018-07-31
Mark Abraham
Clean up inputrec structs
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2018-07-30
Mark Abraham
Fix CG with multiple domains
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2018-07-18
Mark Abraham
Fix pre-submit matrix
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2018-07-17
Mark Abraham
Update clang static analyzer to version 6
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2018-07-16
Mark Abraham
Updated infrastructure for comparing mdrun output in...
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2018-07-16
Mark Abraham
Replacement for pdb2gmx tests
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2018-07-12
Mark Abraham
Bump minimum MSVC version to 2017
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2018-07-11
Mark Abraham
Split TopologyInformation into its own header
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2018-07-10
Mark Abraham
Add infrastructure for tools cleanup
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2018-07-08
Mark Abraham
Clarify the implementation of selection -ofpdb output
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2018-07-06
Mark Abraham
Use fewer gcc-4.8 configurations
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2018-07-06
Mark Abraham
Fix warnings in internal xdr code
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2018-07-06
Mark Abraham
Merge "Merge release-2018 into master"
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2018-07-03
Mark Abraham
Fix clang CUDA build
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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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2018-06-14
Mark Abraham
Updated to prepare for 2018.3 release
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2018-06-14
Mark Abraham
Version 2018.2
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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
Fix premature reporting of action when GPUs are not...
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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
Update top-level README
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2018-06-13
Mark Abraham
Fixed documentation typo
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2018-06-13
Mark Abraham
Bump lmfit support to version 7
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2018-06-12
Mark Abraham
More fixes to suit gcc 8 for double build
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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
Fixed enemat when .edr had no matching energy groups
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2018-06-05
Mark Abraham
Improved docs for gmx mindist -pi
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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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