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Apply re-formatting to C++ in src/ tree.
[alexxy/gromacs.git]
/
docs
/
2020-12-11
Andrey Alekseenko
Update instructions in containers.rst
tree
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
tree
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
tree
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commitdiff
2020-11-24
Paul Bauer
Fix gmx h2order -d option
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commitdiff
2020-11-23
Paul Bauer
Fixes for Intel and container build fixes
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commitdiff
2020-11-18
M. Eric Irrgang
Replace gmxapi `erroroutput` with `stderr` and `stdout`
tree
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commitdiff
2020-11-13
Gilles Gouaillardet
Detect ARM SVE Vector length if possible
tree
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commitdiff
2020-11-12
M. Eric Irrgang
Provide common library headers through new CMake target.
tree
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commitdiff
2020-11-11
Paul Bauer
Fix gmx do_dssp CHARMM support
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commitdiff
2020-11-10
Berk Hess
Fix dHdl and foreign energy clearing at checkpointing
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commitdiff
2020-11-10
Pascal Merz
Fix MTTK constant energy bugs
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commitdiff
2020-11-09
Joe Jordan
Add backend for nblib listed forces API
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commitdiff
2020-11-09
Paul Bauer
Use images from GitLab docker repository
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commitdiff
2020-11-09
Berk Hess
Move implementation to cpp file
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commitdiff
2020-11-05
Paul Bauer
Allow pdb2gmx to handle cyclic molecules
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commitdiff
2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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commitdiff
2020-11-05
Berk Hess
Disable MTS with SD integrator
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commitdiff
2020-11-04
Alan Gray
Allow GPU update without GPU DD
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commitdiff
2020-11-04
Joe Jordan
NBLIB listed forces API update
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commitdiff
2020-11-04
M. Eric Irrgang
Establish `api/` as the home for installed headers.
tree
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commitdiff
2020-10-28
Berk Hess
Correct AWH initial histogram size
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commitdiff
2020-10-27
M. Eric Irrgang
Update image names in job definitions.
tree
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commitdiff
2020-10-26
Roland Schulz
Make install-guide MPI consistent
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commitdiff
2020-10-24
Paul Bauer
Disallow OpenMP on Windows in CI
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commitdiff
2020-10-23
M. Eric Irrgang
Update Docker image build scripts.
tree
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commitdiff
2020-10-23
Mark Abraham
Merge branch release-2021
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commitdiff
2020-10-22
Christian Blau
Change outdated remdine references to gitlab
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commitdiff
2020-10-22
Paul Bauer
Prepare master for 2022
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commitdiff
2020-10-21
Berk Hess
Fix pull code bug with DD and atom sets
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commitdiff
2020-10-21
Christian Blau
Clarify that mdtutorials are not provided by the gromac...
tree
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commitdiff
2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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commitdiff
2020-10-19
Paul Bauer
Add release highlights
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commitdiff
2020-10-19
Paul Bauer
Revert "Add muparser and CMake handling"
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commitdiff
2020-10-19
Andrey Alekseenko
Fix random doxygen warnings and typos
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commitdiff
2020-10-14
Andrey Alekseenko
Add static constexpr members to naming style guide
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commitdiff
2020-10-13
Paul Bauer
Fix missing copyright and release notes
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commitdiff
2020-10-09
Berk Hess
Add MTS support for pull and AWH
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commitdiff
2020-10-09
Christian Blau
Remove dysfunctional QMMM interface pt5
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commitdiff
2020-10-09
Paul Bauer
Remove under the hood editing of pdb files
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commitdiff
2020-10-08
M. Eric Irrgang
Clarify the GMX_BUILD_MDRUN_ONLY full testing instructions.
tree
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commitdiff
2020-10-07
Paul Bauer
Fix download location for regressiontests
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commitdiff
2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
tree
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commitdiff
2020-10-06
Paul Bauer
Prepare for GROMACS 2020.5
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commitdiff
2020-10-06
Paul Bauer
GROMACS version 2020.4
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commitdiff
2020-10-05
Paul Bauer
Fix debug message location
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commitdiff
2020-10-05
Paul Bauer
Add muparser and CMake handling
tree
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commitdiff
2020-10-05
Berk Hess
Remove incorrect cycle suppression
tree
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commitdiff
2020-10-02
Paul Bauer
Work-around for RDRAND returning -1 on Ryzen
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commitdiff
2020-10-01
Szilárd Páll
Update mdrun-performance.rst
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commitdiff
2020-10-01
Gilles Gouaillardet
docs: add ARM+SVE support to the release notes and...
tree
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commitdiff
2020-10-01
Pascal Merz
Update modular simulator docs
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commitdiff
2020-09-30
Berk Hess
Move computeSlowForces into stepWork
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commitdiff
2020-09-30
Paul Bauer
Update CI on 2020 branch
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commitdiff
2020-09-30
Andrey Alekseenko
Fix Doxygen formula generation
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commitdiff
2020-09-30
Paul Bauer
Revert "Add new GROMACS logo and use it in the manual."
tree
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commitdiff
2020-09-30
Pascal Merz
Fix bug resetting mdatoms masses to lambda=0 state
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commitdiff
2020-09-30
Paul Bauer
Add new GROMACS logo and use it in the manual.
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commitdiff
2020-09-29
Paul Bauer
Add post submit rules to CI
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commitdiff
2020-09-29
M. Eric Irrgang
Interface updates allowing client to provide MPI commun...
tree
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commitdiff
2020-09-28
Berk Hess
Fix dispersion correction table generation
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commitdiff
2020-09-28
Joe Jordan
Add initial nblib public API
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commitdiff
2020-09-28
Giovanni Bussi
Fixed incorrect enum
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commitdiff
2020-09-25
Berk Hess
Fix grompp group handling with frozen system
tree
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commitdiff
2020-09-22
Andrey Alekseenko
Draft: Fix compilation
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commitdiff
2020-09-21
Artem Zhmurov
Move the message to the deprEcation-policy file
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commitdiff
2020-09-17
Gilles Gouaillardet
hardware: only check RDTSCP on x86 platforms
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commitdiff
2020-09-17
Artem Zhmurov
Remove the CPU hardware context from the general list...
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commitdiff
2020-09-17
David van der Spoel
Add release notes
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commitdiff
2020-09-16
Christian Blau
Extend user docs on affine transformations for densities
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commitdiff
2020-09-15
Christian Blau
All coordinates in the density-guided-simulation group...
tree
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commitdiff
2020-09-15
Paul Bauer
Fix missing include for MSVC build
tree
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commitdiff
2020-09-13
Berk Hess
Decouple nsttcouple and nstpcouple from nstlist
tree
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commitdiff
2020-09-11
Paul Bauer
Force use of Python3 in Doxygen CMakeFiles
tree
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commitdiff
2020-09-10
Gilles Gouaillardet
fix check_assign_interactions_atom()
tree
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commitdiff
2020-09-08
Christian Blau
Allow density-guided simulations to translate structure
tree
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commitdiff
2020-09-08
Paul Bauer
Move densityfitting to its own directory
tree
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commitdiff
2020-09-04
Pascal Merz
Introduce CheckpointData
tree
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commitdiff
2020-09-03
Szilárd Páll
Move mixplaced release notes entry
tree
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commitdiff
2020-09-03
Alan Gray
Fix bug in Lincs GPU setup
tree
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commitdiff
2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
tree
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commitdiff
2020-08-28
Berk Hess
Add SIMD version of harmonic bonds
tree
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commitdiff
2020-08-26
Mark Abraham
Permit build with CUDA 11.0
tree
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commitdiff
2020-08-20
Magnus Lundborg
Make it possible to use FEP lambda states as a reaction...
tree
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commitdiff
2020-08-17
Mark Abraham
Support oneAPI in gitlab CI
tree
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commitdiff
2020-08-08
Mark Abraham
Fix typo in docs
tree
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commitdiff
2020-08-07
Christian Blau
Fixed the mis-fix
tree
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commitdiff
2020-08-03
M. Eric Irrgang
Minor additions to gmxapi install.rst
tree
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commitdiff
2020-07-31
M. Eric Irrgang
Fix some minor typesetting issues.
tree
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commitdiff
2020-07-31
M. Eric Irrgang
Improve install docs links.
tree
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commitdiff
2020-07-27
Mark Abraham
Fix RDTSCP handling
tree
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commitdiff
2020-07-20
Magnus Lundborg
Two sets of coefficients for Coulomb FEP PME on GPU
tree
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commitdiff
2020-07-15
Pascal Merz
Separate Element from FreeEnergyPerturbationData
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commitdiff
2020-07-14
Pascal Merz
Separate energy data and element
tree
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commitdiff
2020-07-11
M. Eric Irrgang
Fix libgromacs CMake target install syntax.
tree
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commitdiff
2020-07-09
Paul Bauer
Prepare for GROMACS 2020.4
tree
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commitdiff
2020-07-09
Paul Bauer
GROMACS version 2020.3
tree
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commitdiff
2020-07-07
Artem Zhmurov
Make cl_nbparam into a struct
tree
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commitdiff
2020-07-03
Kevin Boyd
Fix segfault in gmx genrestr.
tree
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commitdiff
2020-07-01
Christian Blau
Updated the change management documentation
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commitdiff
2020-06-26
Paul Bauer
Make DSSP default path configurable
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