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Added pullCheckPbcWithinGroup() to check one group
2018-09-26
Magnus Lundborg
Added pullCheckPbcWithinGroup() to check one group
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2018-09-26
Mark Abraham
Clarify distinct paths for mdrun log file handling
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2018-09-25
Berk Hess
Add UpdateGroupsCog class
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2018-09-25
Pascal Merz
Remove obsolete braces in do_md()
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2018-09-25
Pascal Merz
Remove rerun from do_md
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2018-09-24
M. Eric Irrgang
Fix gmxapi::Version test regression.
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2018-09-24
Berk Hess
Fix performance report when init_step!=0
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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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2018-09-22
Berk Hess
Add update groups boolean to DD
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2018-09-22
Berk Hess
Rename DD constraint booleans
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2018-09-22
Berk Hess
Add update groups
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2018-09-21
Szilárd Páll
Bump test timeout only for OpenCL integration tests
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2018-09-21
Roland Schulz
Fix clang-tidy warnings for clang 7
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2018-09-20
Mark Abraham
Update to test with clang-7
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2018-09-20
Berk Hess
Change pull buffers to std::vector
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2018-09-18
Berk Hess
Introduce extractILists helper function
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2018-09-18
Mark Abraham
Separated partitioning and dlb code within domdec
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2018-09-18
Pascal Merz
Introduce stop handler
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2018-09-18
Pascal Merz
Introduce checkpoint handler
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2018-09-18
Pascal Merz
Introduce reset handler
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2018-09-18
Mark Abraham
Add not_null from GSL
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2018-09-18
Roland Schulz
Fix bitmask printing
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2018-09-17
M. Eric Irrgang
Framework in which to build gmxapi.
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2018-09-17
Paul Bauer
Properly initialize idef in topologies
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2018-09-17
Berk Hess
Move ifunc stuff from idef.h to ifunc.h
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2018-09-17
Kevin Boyd
Added basic tests for gmx msd
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2018-09-16
Joe Jordan
Move variables around in pdb2gmx
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2018-09-14
M. Eric Irrgang
Rearrange mdrun/runner.h
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2018-09-14
Paul Bauer
Introduce gmx report-methods
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2018-09-13
Berk Hess
Add C++ version of t_ilist
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2018-09-12
Berk Hess
Convert vsite structs to C++
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2018-09-12
M. Eric Irrgang
Simplify add_suffix_to_output_names()
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2018-09-12
Roland Schulz
Remove cpluscplus ifdefs
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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
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 Spoel
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
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
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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2018-09-06
Roland Schulz
HostAllocator: Remove unnecessary template
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2018-09-06
Roland Schulz
Remove pin/unpin from HostAllocator
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2018-09-05
Paul Bauer
Changes to documentation build script
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2018-08-30
Paul Bauer
More fixes from clang-tidy-7
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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
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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2018-08-27
Mark Abraham
Fix use of nullptr
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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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2018-08-24
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
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
Joe Jordan
Fix pdb2gmx -chainsep
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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
Fix Verlet buffer estimate with BD
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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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2018-08-19
Roland Schulz
Fix simd-test
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2018-08-18
Roland Schulz
readability-implicit-bool-conversion 2/2
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2018-08-18
Roland Schulz
Enable clang tidy/warnings for tests
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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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2018-08-12
Roland Schulz
Add _real user defined literal
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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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2018-08-07
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
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
Christian Blau
Split essential dynamics reading routine
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2018-08-01
M. Eric Irrgang
Remove extraneous gitignore line.
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