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Add TNG to trjconv doc and more details about TNG selections.
2021-10-26
Kevin Boyd
Add -maxtau option to gmx msd
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2021-10-24
Kevin Boyd
Update release notes for gmx msd and clear some TODOs
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2021-04-13
Kevin Boyd
Replace static trajectoryanalysismoduledata methods...
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2021-04-13
Kevin Boyd
Add basic position restraints test
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2021-04-12
Kevin Boyd
Prepare SelectionCollection for parallel analysis
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2021-04-10
Kevin Boyd
Clean up leaks
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2021-03-29
Kevin Boyd
Remove unused LSAN suppressions
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2021-03-22
Kevin Boyd
Clean up leaks in t_inputrec
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2021-03-16
Kevin Boyd
Migrate gmx msd to the trajectoryanalysis framework
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2021-03-14
Kevin Boyd
Fix leak in cpp_opts
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2021-01-05
Kevin Boyd
Fix broken random seed generation.
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2021-01-05
Kevin Boyd
Fix broken random seed generation.
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2020-07-29
Kevin Boyd
Fix undefined behavior flagged by UBSAN
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2020-07-08
Kevin Boyd
Use signed arithmetic in enumeration helper
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2020-07-08
Kevin Boyd
Enforce unsigned type in flags.
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2020-07-07
Kevin Boyd
Fix unsigned integer overflow bug in spline tables
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2020-07-07
Kevin Boyd
Add stricter ASAN checks
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2020-07-06
Kevin Boyd
Avoid overflow in RNG
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2020-07-03
Kevin Boyd
Fix segfault in gmx genrestr.
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2020-06-23
Kevin Boyd
[WIP] Run regression tests under ASAN
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2020-06-08
Kevin Boyd
Replace nbnxn_buffer_flags_t with vector
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2020-05-24
Kevin Boyd
Clean up grompp memory leaks in rotation and pull structures.
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2020-05-23
Kevin Boyd
Fix small typo in gmx 2020 release notes
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2020-04-08
Kevin Boyd
Fix line overrun in log file
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2019-09-19
Kevin Boyd
Remove note about cutoff-scheme from mdrun docs
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2019-09-16
Kevin Boyd
Remove group scheme from deprecated release notes
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2019-07-25
Kevin Boyd
Add transpose operation to Matrix3x3
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2019-07-23
Kevin Boyd
Modernize syntax of enable_if and traits to use _t...
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2019-07-11
Kevin Boyd
Use const views in matrix determinant calculation
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2019-07-11
Kevin Boyd
Add trace functionality to 3x3 matrices
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2019-07-11
Kevin Boyd
Clean up gmx solvate
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2019-07-10
Kevin Boyd
Add implicit conversion of mdspan-containing types...
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2019-07-05
Kevin Boyd
Change error message when attempting to offload to...
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2019-07-03
Kevin Boyd
Updates to math/vec.h
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2019-07-03
Kevin Boyd
Move more tools out of gmxana
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2019-07-02
Kevin Boyd
Add mdspan basic elementwise math
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2019-07-02
Kevin Boyd
Add function for calculating 3x3 matrix determinant
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2019-07-02
Kevin Boyd
Remove references to ecutsGROUP
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2019-06-30
Kevin Boyd
Remove group scheme checks from runner
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2019-06-27
Kevin Boyd
Use random water removal in gmx solvate
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2019-02-09
Kevin Boyd
Use more vector in selection index groups structs
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2019-01-21
Kevin Boyd
Convert gmx_update_t to C++
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2019-01-18
Kevin Boyd
Add tests for gmx mindist
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2019-01-18
Kevin Boyd
Move non-analysis tools from gmxana to gmxpreprocess
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2019-01-15
Kevin Boyd
Fix tiny leak in pleasecite.cpp
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2019-01-14
Kevin Boyd
Partial conversion of gmx msd to std::vector
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2019-01-13
Kevin Boyd
Fix small leak in constraints
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2019-01-13
Kevin Boyd
Add grompp check for usage of "define" field in mdp
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2019-01-09
Kevin Boyd
Clean up thread teardown
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2019-01-09
Kevin Boyd
Clean up PME load balancing struct
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2019-01-07
Kevin Boyd
Clean up ekind struct
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2019-01-06
Kevin Boyd
Convert t_vcm to C++, plugging a memory leak
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2019-01-02
Kevin Boyd
Free topology in non-DD simulations
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2018-12-31
Kevin Boyd
Only report intra-sim communication with multiple ranks
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2018-12-31
Kevin Boyd
Free more memory in constraints cleanup
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2018-12-28
Kevin Boyd
Change t_extmass pointers to std::vector
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2018-12-28
Kevin Boyd
Convert gmx_stochd_t to C++
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2018-12-27
Kevin Boyd
Use std::vector for trotter_seq
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2018-12-27
Kevin Boyd
Make all thread-mpi threads release cr structure
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2018-12-27
Kevin Boyd
Remove unused function declarations in update.h
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2018-12-26
Kevin Boyd
Fix small leaks in do_md cleanup
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2018-12-21
Kevin Boyd
Free global_stat at end of do_md
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2018-12-21
Kevin Boyd
Call wallcycle counter cleanup function
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2018-12-21
Kevin Boyd
Fix leak in legacymdrunoptions
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2018-12-21
Kevin Boyd
Fix small leak in forcerec
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2018-12-17
Kevin Boyd
Fix memory leaks in ns cleanup
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2018-12-17
Kevin Boyd
Fix memory leak at end of do_md
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2018-11-11
Kevin Boyd
Add testing utility for in-place modification of input...
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2018-10-29
Kevin Boyd
Add constructor for t_corr in gmx_msd
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2018-09-27
Kevin Boyd
Reduce preprocessor dependency in resourcedivision.cpp
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2018-09-17
Kevin Boyd
Added basic tests for gmx msd
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2018-09-03
Kevin Boyd
Correct info in Berendsen p-coupling mdp option
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2018-09-02
Kevin Boyd
Fixed bug reporting initial DLB state
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2018-08-10
Kevin Boyd
Added physical validation document to the dev manual.
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2018-08-06
Kevin Boyd
Fix gmx solvate topology updating
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2018-08-04
Kevin Boyd
Support hwloc 2.x.x
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2018-07-31
Kevin Boyd
Report up to date hwloc version information
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2018-07-29
Kevin Boyd
Fixed syntax error in make_gromos_rtp.py
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2018-06-14
Kevin Boyd
Changed documentation on common errors during minimization
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2018-06-06
Kevin Boyd
Added to PME on GPU information in mdrun performance
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2018-06-01
Kevin Boyd
Cosmetic fixes to mdp documentation
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2018-05-23
Kevin Boyd
Removed "XXX non-matching atom names" Martini statement.
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2018-05-22
Kevin Boyd
Cosmetic documentation changes
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2018-05-22
Kevin Boyd
Minor fixes to mdrun performance documentation
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