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alexxy/gromacs.git
2018-08-29
Roland Schulz
Fix clang-tidy build with libstdc++ >= 7
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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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2018-08-28
Szilárd Páll
Quiet cmake about clFFT not found after first run
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2018-08-28
boristim
Updates to gmx cluster
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2018-08-28
Roland Schulz
Add hard limit for line length
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2018-08-28
Paul Bauer
Fix documentation build without imagemagick
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2018-08-27
Mark Abraham
Fix use of nullptr
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2018-08-27
Aleksei Iupinov
Prepare pme-gpu-types.h for OpenCL
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2018-08-27
Paul Bauer
Transfer information from old how-to section
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2018-08-27
Roland Schulz
Enable more clang-tidy checks for new code
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2018-08-26
Alexey Shvetsov
Add basic operations for gmx::BasicVector<>
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2018-08-24
Berk Hess
Replace gmx_hash_t by HashedMap
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2018-08-24
Berk Hess
Merge "Merge branch release-2018"
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2018-08-24
Berk Hess
Add size optimization to HashedMap
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2018-08-24
Berk Hess
Add tests for HashedMap
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2018-08-24
Mark Abraham
Merge branch release-2018
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2018-08-24
Joe Jordan
change some char to string in gmxpreprocess
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2018-08-23
Paul Bauer
Update to prepare for 2018.4 point release
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2018-08-23
Paul Bauer
Version 2018.3
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2018-08-22
Paul Bauer
Fix trjconv when running without a structure file
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2018-08-22
Mark Abraham
Fix handling of counter resets
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2018-08-22
Berk Hess
Fix missing interactions with GPU and DD
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2018-08-22
Joe Jordan
Fix pdb2gmx -chainsep
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2018-08-22
Mark Abraham
Permit PME on GPUs only for dynamical integrators
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2018-08-21
Szilárd Páll
Request flushing denorms to zero in OpenCL
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2018-08-21
Berk Hess
Ensure domains are large enough for atom motion
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2018-08-21
Berk Hess
Fixed mdrun segv with QM/MM ONIOM scheme
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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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2018-08-21
Christian Blau
Add test for structural similarity measures rmsd and...
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2018-08-20
Berk Hess
Refactor calc_verlet_buffer_size()
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2018-08-20
Szilárd Páll
Disable single compilation unit with CUDA 9.0
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2018-08-20
Berk Hess
Remove compacting from DD redistribute
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2018-08-20
Berk Hess
Fix Verlet buffer estimate with BD
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2018-08-20
Berk Hess
Fix clang namespace comment warning
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2018-08-20
Berk Hess
Fix assertion failure in CG
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2018-08-20
Berk Hess
Really fix CG with multiple domains
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2018-08-20
Berk Hess
Make gmx_ga2la_t a proper class
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2018-08-20
Roland Schulz
Remove macros in utility/tests/arrayref
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2018-08-19
Roland Schulz
Fix simd-test
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2018-08-18
Berk Hess
Add check for pull group PBC to grompp
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2018-08-18
Roland Schulz
readability-implicit-bool-conversion 2/2
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2018-08-18
Roland Schulz
readability-implicit-bool-conversion 1/2
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2018-08-18
Roland Schulz
clang-tidy modernize
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2018-08-18
Roland Schulz
clang-tidy: google tests applicable
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2018-08-18
Roland Schulz
Enable clang tidy/warnings for tests
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2018-08-17
Berk Hess
Make pull pbc atom use LocalAtomSet
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2018-08-15
Szilárd Páll
Improve GPU detection sanity check error message
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2018-08-14
Paul Bauer
Updated links in user guide
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2018-08-14
Roland Schulz
Fix int/bool bugs
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2018-08-14
Joe Jordan
Add chainsep and merge tests for pdb2gmx
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2018-08-14
Mark Abraham
Fix enforced rotation energy output
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2018-08-14
Erik Lindahl
Fix SIMD anyTrue bug, and add better unit test
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2018-08-14
Roland Schulz
Remove BasicVector.as_vec
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2018-08-13
Roland Schulz
Remove code duplication in trajana/modules/trajectory
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2018-08-13
Roland Schulz
Remove cppcheck
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2018-08-13
Roland Schulz
Fix MSD
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2018-08-12
Roland Schulz
3/3 of old-style casting
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2018-08-12
Roland Schulz
Add _real user defined literal
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2018-08-11
Roland Schulz
Enable clang-tidy for headers
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2018-08-10
Roland Schulz
Avoid using global variables in programs
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2018-08-10
Kevin Boyd
Added physical validation document to the dev manual.
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2018-08-09
Christian Blau
Remove Debug Helpers from Essential Dynamics code.
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2018-08-08
Christian Blau
Local atom sets in rotational pulling.
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2018-08-08
Roland Schulz
2/3 of old-style casting
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2018-08-08
M. Eric Irrgang
Enable ccache compiler wrapper when available.
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2018-08-08
Christian Blau
Essential dynamics functions use const-ref for input...
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2018-08-08
Christian Blau
Split essential dynamics eigenvector reading.
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2018-08-08
Christian Blau
Make essential dynamics a C++ type.
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2018-08-08
Roland Schulz
Fix part of old-style casting
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2018-08-08
Roland Schulz
Remove gmx custom fixed int (e.g. gmx_int64_t) types
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2018-08-07
M. Eric Irrgang
Add some developer help to Developer Guide.
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2018-08-07
Paul Bauer
Remove duplicate entry for Doxygen from dev manual
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2018-08-07
Christian Blau
Local atom sets in compEL / ion swapping code.
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2018-08-07
Roland Schulz
Fix clang-tidy MPI warnings
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2018-08-06
Roland Schulz
Change gmx_bool from int to bool
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2018-08-06
Kevin Boyd
Fix gmx solvate topology updating
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2018-08-06
Roland Schulz
Disable FPE for GCC 7.* with optimizations
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2018-08-05
Mark Abraham
Reform enforced rotation working data
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2018-08-04
Roland Schulz
clang-tidy: modernize make-unique/shared
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2018-08-04
Kevin Boyd
Support hwloc 2.x.x
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2018-08-04
Christian Blau
Split essential dynamics reading routine
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2018-08-01
Paul Bauer
Fix -skip option for gmx rms
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2018-08-01
M. Eric Irrgang
Remove extraneous gitignore line.
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2018-07-31
Mark Abraham
Clean up inputrec structs
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2018-07-31
Kevin Boyd
Report up to date hwloc version information
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2018-07-30
Szilárd Páll
Move out OpenCL device utils from vectype ops
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2018-07-30
Joe Jordan
remove most debug flags from gmxpreprocess
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2018-07-30
Aleksei Iupinov
Remove hardcoded warp_size == 32 assumption from PME GPU
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2018-07-30
Mark Abraham
Fix CG with multiple domains
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2018-07-30
Roland Schulz
Disable FPEs at end of runner
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2018-07-30
Szilárd Páll
Improve the robustness of the nvcc CMake check
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2018-07-30
Szilárd Páll
Fix nvcc host compiler check triggering
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2018-07-30
Paul Bauer
Fix bfactor output
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2018-07-29
Szilárd Páll
Corrections to the user guide mdrun perf section
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2018-07-29
Kevin Boyd
Fixed syntax error in make_gromos_rtp.py
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2018-07-24
Paul Bauer
Change manual section on restarts w/o checkpoint
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2018-07-18
Berk Hess
Apply local atom sets in pull code
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2018-07-18
Mark Abraham
Fix pre-submit matrix
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