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Fix pairlist bug
2019-08-26
Mark Abraham
Fix pairlist bug
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2019-08-23
Mark Abraham
Update clang-tidy to clang version 8
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2019-08-22
Mark Abraham
Merge branch release-2019
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2019-08-22
Mark Abraham
Improve clang-analyzer build time
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2019-08-22
Mark Abraham
Fix release matrix
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2019-08-21
Mark Abraham
Improve organization of LINCS reporting
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2019-08-20
Mark Abraham
Apply clang-tidy-8 readability-uppercase-literal-suffix
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2019-08-20
Mark Abraham
Use potential-shift as default modifier
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2019-08-20
Mark Abraham
Reduce cosine acceleration quantity properly
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2019-08-20
Mark Abraham
Fix issues for clang-analyzer-8
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2019-08-19
Mark Abraham
Modernize t_matrix, t_mapping, t_rgb
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2019-08-19
Mark Abraham
Modernize t_psdata
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2019-08-16
Mark Abraham
Update testing matrices and fix warnings
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2019-08-16
Mark Abraham
Move keyvaluetreewriter code
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2019-08-16
Mark Abraham
Stop nbnxm/grid.h depending on SIMD module
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2019-08-15
Mark Abraham
Remove run-time check from calc_shifts
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2019-08-14
Mark Abraham
Fix vv integrators
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2019-08-13
Mark Abraham
Remove workaround for buggy cmake
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2019-08-13
Mark Abraham
Fix icc 19 codegen issue
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2019-08-12
Mark Abraham
Quiet warning
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2019-08-12
Mark Abraham
Fix ocl_kernel target
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2019-08-08
Mark Abraham
Fix estimate of the size of a j list
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2019-08-08
Mark Abraham
Initialize gmx_ekindata_t and t_vcm properly
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2019-08-08
Mark Abraham
Stop testing ICC on Windows
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2019-08-06
Mark Abraham
Fix for MSVC+CUDA
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2019-08-05
Mark Abraham
Add quote
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2019-08-05
Mark Abraham
Remove libgromacs_generated contributions from FindCUDA...
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2019-08-01
Mark Abraham
Manage compiler flags and some include options per...
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2019-08-01
Mark Abraham
Improve use of object libraries in libgromacs
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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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