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Trigger ocl_nbnxm_kernels target with clang-tidy
[alexxy/gromacs.git]
/
docs
/
2019-11-17
M. Eric Irrgang
Remove extraneous file.
tree
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commitdiff
2019-11-17
M. Eric Irrgang
Add transitional links for online gmxapi Python package...
tree
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commitdiff
2019-11-12
Paul Bauer
Indicate which versions are no longer supported
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commitdiff
2019-11-07
Christian Blau
Stochastic dynamics - document that nsttcouple is ignored
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commitdiff
2019-11-06
Berk Hess
Deprecated sc-r-power=48
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commitdiff
2019-11-06
Erik Lindahl
Work around broken Apple compilers in Mac OS 10.15
tree
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commitdiff
2019-11-04
Paul Bauer
Add build for clang-format
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commitdiff
2019-11-04
Paul Bauer
Split up source code formatting scripts
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commitdiff
2019-11-04
M. Eric Irrgang
Update gmxapi Python documentation instructions.
tree
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commitdiff
2019-11-03
M. Eric Irrgang
Update Sphinx link.
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commitdiff
2019-11-03
M. Eric Irrgang
Fix typos.
tree
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commitdiff
2019-11-01
M. Eric Irrgang
Fix documentation typo.
tree
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commitdiff
2019-11-01
Paul Bauer
Prepare for 2020 beta 2
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commitdiff
2019-11-01
Paul Bauer
Add validation of tarball builds
tree
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commitdiff
2019-10-31
M. Eric Irrgang
Improve uniformity of OS X CMake configuration.
tree
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commitdiff
2019-10-31
Berk Hess
Update GPU update restrictions
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commitdiff
2019-10-30
Pascal Merz
Fix modular simulator documentation
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commitdiff
2019-10-29
Berk Hess
Add mdrun GPU update documentation
tree
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commitdiff
2019-10-29
Paul Bauer
Merge "Merge branch 'release-2019' into master"
tree
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commitdiff
2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
tree
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commitdiff
2019-10-23
Berk Hess
Fix illegal memory access in FE calculations
tree
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commitdiff
2019-10-21
Artem Zhmurov
Update the copyright message
tree
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commitdiff
2019-10-18
Christian Blau
Manual entry and .mdp option for adaptive force scaling
tree
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commitdiff
2019-10-18
Christian Blau
genion: prohibit ion placement close to non-solvent
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commitdiff
2019-10-15
M. Eric Irrgang
Add note about libpython requirement to gmxapi install...
tree
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commitdiff
2019-10-09
Berk Hess
Fix random energy and virial with PME on GPU on a PME...
tree
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commitdiff
2019-10-08
Berk Hess
Make nbnxm a proper module
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commitdiff
2019-10-03
M. Eric Irrgang
Build gmxapi documentation in main GROMACS documentation.
tree
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commitdiff
2019-10-02
Carsten Kutzner
Update the www link to the Doxygen documentation in...
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commitdiff
2019-10-02
Carsten Kutzner
Update the www link to the Doxygen documentation in...
tree
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commitdiff
2019-10-02
Paul Bauer
Prepare for 2019.5
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commitdiff
2019-10-02
Paul Bauer
GROMACS version 2019.4
tree
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commitdiff
2019-10-01
Paul Bauer
Fix chain ID handling in make_ndx
tree
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commitdiff
2019-10-01
Berk Hess
Always output correct kinetic at last step
tree
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commitdiff
2019-09-30
Berk Hess
Actually fix gmx wham with angle geometries
tree
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commitdiff
2019-09-27
Berk Hess
Fix location of angle in vsite figure
tree
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commitdiff
2019-09-27
Mark Abraham
Fix gro file output with index groups
tree
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commitdiff
2019-09-25
Szilárd Páll
Merge remote-tracking branch 'origin/release-2019'
tree
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commitdiff
2019-09-25
Mark Abraham
Fix log file flag output
tree
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commitdiff
2019-09-24
Mark Abraham
Merge "Merge branch release-2019 into master"
tree
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commitdiff
2019-09-24
Paul Bauer
Merge branch release-2019 into master
tree
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commitdiff
2019-09-24
Paul Bauer
Add release notes for modular simulator
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commitdiff
2019-09-23
Berk Hess
Limit Zen nbnxm kernel choice to Zen 1
tree
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commitdiff
2019-09-23
Christian Blau
Grompp error for mismatching nst for energy calulation...
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commitdiff
2019-09-23
Christian Blau
Amendments to density fitting manual section
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commitdiff
2019-09-22
Christian Blau
Add cross-correlation as density simlarity measure
tree
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commitdiff
2019-09-21
Berk Hess
Fix incorrect shift forces for CMAP
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commitdiff
2019-09-19
Berk Hess
Remove charge group data from t_forcerec
tree
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commitdiff
2019-09-18
Berk Hess
Added free-energy kernel performance note
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commitdiff
2019-09-18
Christian Blau
Add mdp option documentation for density fitting.
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commitdiff
2019-09-17
Paul Bauer
Add deprecation note for 32 bit
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commitdiff
2019-09-17
Pascal Merz
Make modular simulator the default code path for md...
tree
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commitdiff
2019-09-17
Pascal Merz
Enable checkpointing for modular simulator
tree
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commitdiff
2019-09-16
Berk Hess
Remove obsolete mdp option ns-type
tree
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commitdiff
2019-09-16
Paul Bauer
Formatting fixes for reference manual
tree
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commitdiff
2019-09-16
M. Eric Irrgang
Add gmxapi release notes.
tree
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commitdiff
2019-09-16
Berk Hess
Add virtual site type 2FD
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commitdiff
2019-09-16
Berk Hess
Remove cut-off schemes from manual
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commitdiff
2019-09-16
Kevin Boyd
Remove group scheme from deprecated release notes
tree
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commitdiff
2019-09-15
Pascal Merz
Introduce the modular simulator
tree
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commitdiff
2019-09-15
M. Eric Irrgang
Import gmxapi docs to main GROMACS docs directory.
tree
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commitdiff
2019-09-13
Paul Bauer
Add list of unsupported functions in 2020
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commitdiff
2019-09-12
Berk Hess
Updated mdp documentation for group scheme removal
tree
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commitdiff
2019-09-12
Christian Blau
Manual entry for density guided simulations
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commitdiff
2019-09-12
Christian Blau
Add release note for density fitting.
tree
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commitdiff
2019-09-12
Berk Hess
Enable TPI with the Verlet cut-off scheme
tree
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commitdiff
2019-09-11
Paul Bauer
Remove -sub option from trjconv
tree
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commitdiff
2019-09-10
Paul Bauer
Add method to extract clusters from trajectory
tree
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commitdiff
2019-09-10
Pascal Merz
CompositeSimulatorElement for the modular simulator
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commitdiff
2019-09-10
Pascal Merz
Coordinate Propagators
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commitdiff
2019-09-10
Pascal Merz
Constraint element for the modular simulator
tree
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commitdiff
2019-09-09
Pascal Merz
Domain decomposition and PME load balancing for modular...
tree
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commitdiff
2019-09-09
Paul Bauer
Add gmx convert-trj
tree
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commitdiff
2019-09-07
Pascal Merz
ForceElement and ShellFCElement for the modular simulator
tree
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commitdiff
2019-09-06
Pascal Merz
ComputeGlobalsElement for the modular simulator
tree
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commitdiff
2019-09-05
Pascal Merz
Introduce topology class for modular simulator
tree
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commitdiff
2019-09-05
Pascal Merz
Rename MicroState to StatePropagatorData for modular...
tree
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commitdiff
2019-09-03
Pascal Merz
Introduce energy element for modular simulator
tree
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commitdiff
2019-09-02
Berk Hess
Fix incorrect rvdw on GPU with rvdw<rcoulomb
tree
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commitdiff
2019-08-28
Pascal Merz
Introduce MicroState for modular simulator
tree
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commitdiff
2019-08-28
Pascal Merz
Introduce signallers for modular integrator
tree
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commitdiff
2019-08-28
Mark Abraham
Fix integration issues
tree
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commitdiff
2019-08-28
Pascal Merz
Introduce the main modular simulator interfaces and...
tree
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commitdiff
2019-08-28
Mark Abraham
Improved usability of grompp by rejecting more invalid...
tree
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commitdiff
2019-08-26
Berk Hess
Fix grompp constraints=all-angles with constraints
tree
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commitdiff
2019-08-26
Paul Bauer
Remove section checking api level
tree
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commitdiff
2019-08-26
Christian Blau
Activation of density fitting and move of module notifi...
tree
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commitdiff
2019-08-23
Paul Bauer
Removes checker for installed files
tree
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commitdiff
2019-08-23
Mark Abraham
Update clang-tidy to clang version 8
tree
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commitdiff
2019-08-22
Mark Abraham
Merge branch release-2019
tree
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commitdiff
2019-08-20
Mark Abraham
Use potential-shift as default modifier
tree
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commitdiff
2019-08-20
Mark Abraham
Fix issues for clang-analyzer-8
tree
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commitdiff
2019-08-20
Berk Hess
Fix missing bonded forces with CUDA GPUs and DD
tree
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commitdiff
2019-08-16
Mark Abraham
Stop nbnxm/grid.h depending on SIMD module
tree
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commitdiff
2019-08-15
Szilárd Páll
Fix OpenCL gather reduction
tree
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commitdiff
2019-08-14
Christian Blau
Internal parameter storage for IMDModules
tree
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commitdiff
2019-08-09
Berk Hess
SIMD acceleration for F_FOURDIHS and F_PIDIHS
tree
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commitdiff
2019-08-08
Mark Abraham
Stop testing ICC on Windows
tree
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commitdiff
2019-08-08
Christian Blau
Provide callbacks/notifications for MDModules
tree
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commitdiff
2019-08-06
Berk Hess
Fix latex formula in reference manual
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