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alexxy/gromacs.git
2018-09-12
Roland Schulz
Fix clang-tidy warnings for OCL
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2018-09-12
Berk Hess
Convert DD gmx_reverse_top_t to C++
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2018-09-11
Roland Schulz
Fix SSE4.1 after change to C++
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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
Roland Schulz
Compile nonbonded kernels as C++
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2018-09-11
David van der...
Added option to gmx nmeig to print ZPE.
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2018-09-11
Mark Abraham
Replace readConformation with TopologyInformation
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2018-09-11
Pascal Merz
Added trivial const qualifiers
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2018-09-11
Pascal Merz
Initialize total_vir and pres in init_md
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2018-09-10
M. Eric Irrgang
Remove const from pointers in t_filenm.
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2018-09-10
Roland Schulz
Replace rounding using int(x+0.5) with roundToInt
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2018-09-10
Roland Schulz
Add roundToInt
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2018-09-09
Mark Abraham
Change TopologyInformation implementation
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2018-09-09
Paul Bauer
Remove macro for group type in topology
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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
Roland Schulz
clang-tidy: override
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2018-09-07
Magnus Lundborg
Check q perturbation when PME on GPU is tested
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2018-09-07
Mark Abraham
Separate simulation database used in tests
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2018-09-07
Roland Schulz
Simplify Allocator
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2018-09-06
Roland Schulz
HostAllocator: Remove unnecessary template
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2018-09-06
Roland Schulz
Remove pin/unpin from HostAllocator
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2018-09-06
Roland Schulz
Change CanBePinned to PinnedIfSupported
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2018-09-05
Roland Schulz
Remove meta information from host allocator policy
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2018-09-05
Paul Bauer
Changes to documentation build script
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2018-09-05
M. Eric Irrgang
Adjust loader path resolution on Mac OS X.
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2018-09-05
Mark Abraham
Be quieter when failing to detect GPUs
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2018-09-05
Paul Bauer
Improve stability of parallel documentation build
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2018-09-03
Paul Bauer
Fix error in documentation build
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2018-09-03
Paul Bauer
Allow documentation to build in parallel
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2018-09-03
Roland Schulz
Reduce duplication in gpu_utils
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2018-09-02
Roland Schulz
Turn DlbState into scoped enum
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2018-08-30
Paul Bauer
More fixes from clang-tidy-7
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2018-08-30
Christian Blau
Convert essential dynamics C-structs to C++ pt1.
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2018-08-30
Christian Blau
Store essential dynamics parameters as vectors instead...
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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
M. Eric Irrgang
Allow extensible MDModules and forceProviders.
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2018-08-29
Roland Schulz
Document clang-tidy libstdc++ incompatibility
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2018-08-29
Berk Hess
Refactor wall potential calculation
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2018-08-29
Roland Schulz
Use more const in hardwaretopology
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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
Fix build without TNG
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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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