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Merge "Merge release-2019 into master"
2019-08-01
Mark Abraham
Merge "Merge release-2019 into master"
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2019-07-24
Mark Abraham
Remove tests of make_unique
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2019-07-23
Mark Abraham
Update developer guide
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2019-07-16
Mark Abraham
Add gpubufferops test matrix
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2019-07-11
Mark Abraham
Fix pre-submit build matrix and description
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2019-07-08
Mark Abraham
Fix hwloc and sphinx detection
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2019-07-08
Mark Abraham
Test specific hwloc versions
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2019-07-05
Mark Abraham
Improve tests of index block construction
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2019-07-05
Mark Abraham
Modernize FindHwloc.cmake
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2019-07-04
Mark Abraham
Further clang-tidy-7 fix
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2019-07-04
Mark Abraham
Fix clang-tidy-7 issues
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2019-07-03
Mark Abraham
Reorder options
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2019-07-02
Mark Abraham
Clarify wording of release notes
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2019-06-18
Mark Abraham
Move code handling mdrun -gpu_id to taskassignment...
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2019-06-12
Mark Abraham
Fix pygments detection for sphinx for docs build
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2019-06-11
Mark Abraham
Use RAII approaches for hardware information detection
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2019-06-11
Mark Abraham
Clean up multisim, communication, and REMD code
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2019-06-11
Mark Abraham
Initialize all of gmx_domdec_comm_t
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2019-05-24
Mark Abraham
Reorder code before thread-MPI spawns threads
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2019-05-23
Mark Abraham
Teach ArrayRefWithPadding to make a const flavour
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2019-05-23
Mark Abraham
Revert "Fixed dvdlambda for SHAKE + FE"
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2019-05-22
Mark Abraham
Rewrite starting behavior
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2019-05-22
Mark Abraham
Introduce tri-state enums for restarts
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2019-05-22
Mark Abraham
Move functionality to mdrunutility
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2019-05-20
Mark Abraham
Fix equation typo
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2019-05-14
Mark Abraham
Update infrastructure needed for restart rewrite
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2019-05-08
Mark Abraham
Provide hook for forks of GROMACS to describe themselves
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2019-05-07
Mark Abraham
Provide better help for using libc++
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2019-05-07
Mark Abraham
Add an example of using an MPI wrapper compiler
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2019-05-06
Mark Abraham
Improve how mdrun -noappend names output files
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2019-05-03
Mark Abraham
More tests for how mdrun -cpi restarts handle files
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2019-05-02
Mark Abraham
Enhance path search functions
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2019-04-30
Mark Abraham
Test the output of "gmx mdrun help"
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2019-04-25
Mark Abraham
Update style guide about class enums
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2019-04-23
Mark Abraham
Clarify pushing of interaction types
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2019-04-23
Mark Abraham
Updated clang -Weverything checks to clang-7
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2019-04-18
Mark Abraham
Create gmx::compat::optional
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2019-04-18
Mark Abraham
Move pull work struct out of inputrec
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2019-04-18
Mark Abraham
Improve swapcoords session lifetime management
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2019-04-17
Mark Abraham
Fix post-submit
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2019-04-16
Mark Abraham
Removed mdrun -gcom
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2019-04-13
Mark Abraham
Fix self-consistency tests of hwloc data structures
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2019-04-12
Mark Abraham
Improve warning messages about duplicate definitions
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2019-04-10
Mark Abraham
Start making IMD and swap model IMDModule
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2019-04-10
Mark Abraham
Reuse rvecs_differ in InteractiveMD module
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2019-04-10
Mark Abraham
Make ImdSession into a Pimpl-ed class with factory...
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2019-04-10
Mark Abraham
Reform IMD module
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2019-04-09
Mark Abraham
Fix typo in AVX512 detection code
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2019-04-03
Mark Abraham
Initial deactivation of group scheme.
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2019-04-01
Mark Abraham
Move MDModules initialization earlier
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2019-04-01
Mark Abraham
Move enerdata ownership to mdrunner
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2019-03-28
Mark Abraham
Move DomdecOptions into its own header
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2019-03-25
Mark Abraham
Support ArrayRef of EnumerationArray
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2019-03-25
Mark Abraham
Convert gmx dump to module
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2019-03-20
Mark Abraham
Clean up mdrun help description
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2019-03-20
Mark Abraham
Improve mimic module
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2019-03-19
Mark Abraham
Add support for serializing 32-bit integers
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2019-03-19
Mark Abraham
Fix clang warning
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2019-03-19
Mark Abraham
Update ElectricField module
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2019-03-19
Mark Abraham
Prevented FFTW build errors with clang and AVX-512
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2019-03-13
Mark Abraham
Provide reminder of which nvcc is in use
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2019-03-12
Mark Abraham
Fix memory leak
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2019-03-07
Mark Abraham
Eliminate mdlib/mdrun.h
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2019-03-07
Mark Abraham
Remove ineffective code for writing more TER fields...
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2019-03-07
Mark Abraham
New tests for pdb2gmx and editconf
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2019-03-06
Mark Abraham
Clean up use of loop indices
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2019-03-06
Mark Abraham
Revert "Eliminate mdlib/mdrun.h"
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2019-03-06
Mark Abraham
Eliminate mdlib/mdrun.h
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2019-03-06
Mark Abraham
Minor modernization in gmx_dump
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2019-03-05
Mark Abraham
Make pdb2gmx tests run in Jenkins
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2019-03-02
Mark Abraham
Merge branch release-2019
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2019-03-02
Mark Abraham
Remove defunct mdrun options
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2019-02-27
Mark Abraham
Keep niche CMake variables as advanced
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2019-02-27
Mark Abraham
Remove minor broken functionality in gmx bar
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2019-02-26
Mark Abraham
Add new line to trjconv notice to users
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2019-02-25
Mark Abraham
Move code out of sim_util.cpp
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2019-02-25
Mark Abraham
De-duplicate gmx_tmpnam and gmx_fopen_temporary
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2019-02-15
Mark Abraham
Improved diagnostics when PME cannot run on GPUs
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2019-02-14
Mark Abraham
Fix use of selections referring to index groups
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2019-02-14
Mark Abraham
Revert changes to implementation of insert-molecules...
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2019-02-13
Mark Abraham
Improved electric-field docs
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2019-02-13
Mark Abraham
Make EnergyOutput wrapper class
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2019-02-13
Mark Abraham
Reduce coupling to paddedvector.h
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2019-02-12
Mark Abraham
Quiet clang warning
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2019-02-12
Mark Abraham
Remove gmx::Regex
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2019-02-08
Mark Abraham
Fix Intel compiler warning
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2019-02-08
Mark Abraham
Remove copy_energy from energy-writing steps
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2019-02-08
Mark Abraham
Reform energy output tests
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2019-02-04
Mark Abraham
Remove SIMD support from group scheme
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2019-01-30
Mark Abraham
Merge remote branch release-2018 into release-2019
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2019-01-30
Mark Abraham
Fix release notes issue links
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2019-01-30
Mark Abraham
Fix release notes issue links
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2019-01-28
Mark Abraham
Stop trying to check nvcc on Windows
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2019-01-28
Mark Abraham
Bump CUDA requirement to 9.0
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2019-01-25
Mark Abraham
Require clang 3.6
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2019-01-25
Mark Abraham
Fix post-submit build
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2019-01-25
Mark Abraham
Unify regex implementation
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2019-01-25
Mark Abraham
Bump required gcc compiler to 5.1
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2019-01-25
Mark Abraham
Use native cmake C++11 support
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2019-01-22
Mark Abraham
Remove init_md and improve init_em
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