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GROMACS 2020 first beta release
2019-09-25
Paul Bauer
GROMACS 2020 first beta release
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2019-09-25
Mark Abraham
Fix log file flag output
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2019-09-24
Magnus Lundborg
Add .part0001. to files from the first run with -noappend.
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2019-09-24
Paul Bauer
Merge branch release-2019 into master
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2019-09-23
Christian Blau
Grompp error for mismatching nst for energy calulation...
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2019-09-23
Christian Blau
Amendments to density fitting manual section
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2019-09-23
Mark Abraham
Fixes to broken CUDA compiler flags
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2019-09-23
Pascal Merz
Make CheckpointHelper safer and easier to use
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2019-09-18
Christian Blau
Add mdp option documentation for density fitting.
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2019-09-17
Berk Hess
Fix todos for update groups
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2019-09-17
Pascal Merz
Fix modular simulator MPI bugs
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2019-09-17
Pascal Merz
Make modular simulator the default code path for md...
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2019-09-17
Pascal Merz
Fix force element
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2019-09-17
Pascal Merz
Enable checkpointing for modular simulator
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2019-09-15
M. Eric Irrgang
Import gmxapi docs to main GROMACS docs directory.
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2019-09-13
Paul Bauer
Add list of unsupported functions in 2020
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2019-09-13
Berk Hess
Add nbnxm kernel benchmark tool
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2019-09-12
Berk Hess
Updated mdp documentation for group scheme removal
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2019-09-12
Christian Blau
Manual entry for density guided simulations
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2019-09-12
Erik Lindahl
Added SIMD cbrt and invcbrt functions
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2019-09-11
Paul Bauer
Disable false positive warning in ICC and MSVC
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2019-09-10
Magnus Lundborg
More templating of gmx_nb_free_energy_kernel()
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2019-09-10
Szilárd Páll
Eliminate raw force flags in do_force_lowlevel()
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2019-09-10
Mark Abraham
Use more RAII semantics with t_commrec
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2019-09-09
Berk Hess
Extract Cartesian data from DDRankSetup
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2019-09-09
Christian Blau
Adding every N-steps option to densityfitting
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2019-09-04
Szilárd Páll
Centralize more MD/force shedule flags
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2019-09-02
Berk Hess
Fix incorrect rvdw on GPU with rvdw<rcoulomb
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2019-08-30
Christian Blau
Constructing local atom sets for density fitting
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2019-08-30
Mark Abraham
Fix build matrices
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2019-08-29
Erik Lindahl
Some quotes I bumped into last week
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2019-08-28
Paul Bauer
Have selections available for mdrun only
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2019-08-28
Mark Abraham
Improved usability of grompp by rejecting more invalid...
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2019-08-26
Mark Abraham
Make FEP rerun tests cover the intended lambda space
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2019-08-26
Mark Abraham
Fix pairlist bug
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2019-08-23
Erik Lindahl
Default to AVX2_256 SIMD for Zen2
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2019-08-22
Mark Abraham
Fix release matrix
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2019-08-06
M. Eric Irrgang
Convert test infrastructure targets to static library...
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2019-08-06
M. Eric Irrgang
Add libgromacs dependency to gpu_utilstest_cuda target.
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2019-08-06
Mark Abraham
Fix for MSVC+CUDA
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2019-08-02
Berk Hess
Made gmx disre work with non-consecutively labeled...
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2019-08-02
Pascal Merz
Introduce Simulator base class
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2019-08-02
M. Eric Irrgang
Reduce conflicts with external googletest files.
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2019-07-23
Mark Abraham
Update developer guide
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2019-07-11
Mark Abraham
Fix pre-submit build matrix and description
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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
Pascal Merz
Get rid of clang-tidy warning in do_md/rerun/mimic
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2019-07-11
Pascal Merz
Remove dependence of compute_globals on t_state
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2019-07-11
Pascal Merz
Make relax_shell_flexcon independent of t_state
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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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2019-07-10
M. Eric Irrgang
gmxapi Python package documentation layout.
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2019-07-09
Paul Bauer
Fix link to acpype repository
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2019-07-09
Paul Bauer
Fix postsubmit
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2019-07-08
Paul Bauer
Fix issues found by clang-tidy 7
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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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2019-07-04
Mark Abraham
Fix clang-tidy-7 issues
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2019-07-02
Kevin Boyd
Add mdspan basic elementwise math
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2019-07-02
M. Eric Irrgang
Update gmxapi test fixtures.
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2019-07-02
Paul Bauer
Fix bug in gmx xpm2ps
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2019-06-27
Szilárd Páll
Remove already resolved post-submit matrix TODO
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2019-06-24
Szilárd Páll
Only use AVX512 in own-FFTW if GROMACS also uses it
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2019-06-24
Pascal Merz
Make global topology constant in trajectory writing
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2019-06-14
Paul Bauer
Prepare for 2019.4
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2019-06-14
Paul Bauer
Version 2019.3
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2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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2019-06-12
Paul Bauer
Fix qsort not being defined on Apple Clang
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2019-06-11
Paul Bauer
Extend information for gmxcpp syntax error.
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2019-05-29
Paul Bauer
Version 2018.7
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2019-05-27
Berk Hess
Work around gcc 7 avx512 bug
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2019-05-27
Paul Bauer
Add more info for wrong line endings
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2019-05-24
Paul Bauer
Fix membrane embedding
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2019-05-23
Mark Abraham
Revert "Fixed dvdlambda for SHAKE + FE"
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2019-05-23
Paul Bauer
Add check for allocating too many interactions
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2019-05-13
Artem Zhmurov
Clarify the EnergyOutput I
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2019-05-13
Paul Bauer
Prepare for 2018.7
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2019-05-07
Mark Abraham
Provide better help for using libc++
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2019-05-06
Artem Zhmurov
Fixing minor memory issues in MDLib
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2019-05-03
Paul Bauer
Replace t_grps with std::vector
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2019-05-02
Paul Bauer
Fix FPE in do_steep
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2019-04-25
Szilárd Páll
Fix clang warning about NULL use
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2019-04-25
Szilárd Páll
Avoid using AtomLocality::Count as a valid value
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2019-04-25
Artem Zhmurov
Improvements for energy output test.
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2019-04-23
Mark Abraham
Updated clang -Weverything checks to clang-7
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2019-04-18
Paul Bauer
Update clang-tidy to check for dangling references
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2019-04-18
Berk Hess
Fix pdb-related issues
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2019-04-17
Paul Bauer
Create gmx::compat::string_view
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2019-04-16
Paul Bauer
Prepare for version 2019.3
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2019-04-16
ejjordan
Die with helpful note in case of incorrect input to...
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2019-04-16
Berk Hess
Make mdrun -nsteps work again.
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2019-04-15
Berk Hess
Update 2019 release notes for issue 2845
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2019-04-15
Szilárd Páll
Add user guide note on AVX512 throttle in GPU runs
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2019-04-15
Berk Hess
Disallow pull geometry direction-periodic with AWH
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2019-04-10
M. Eric Irrgang
Use pybind11 to make a minimal C++ Python extension.
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2019-04-09
Mark Abraham
Fix typo in AVX512 detection code
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2019-04-03
Paul Bauer
Fix post submit
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2019-03-28
Roland Schulz
Fix UB vector usage
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