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alexxy/gromacs.git
2019-09-16
Alan Gray
GPU halo exchange
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2019-09-16
Berk Hess
Add virtual site type 2FD
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2019-09-16
Mark Abraham
Avoid short-range GPU operations with no work
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2019-09-16
Berk Hess
Remove cut-off schemes from manual
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2019-09-16
Szilárd Páll
Eliminate unnecessary GPU stream dependency call
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2019-09-16
Berk Hess
Add option request 1D DD with 1 pulse
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2019-09-16
Kevin Boyd
Remove group scheme from deprecated release notes
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2019-09-15
Pascal Merz
Introduce the modular simulator
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2019-09-15
M. Eric Irrgang
Import gmxapi docs to main GROMACS docs directory.
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2019-09-15
Peter Kasson
Patch gmxapi for Python 3.7
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2019-09-13
Erik Lindahl
Add rounding correction to unsafe simd exp tests too
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2019-09-13
Erik Lindahl
Fix clang tidy warnings in SIMD code
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2019-09-13
Berk Hess
Fix nonbonded-bench compilation issue
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2019-09-13
Paul Bauer
Fix nightly failures
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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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2019-09-13
Christoph Junghans
cmake: add option to install legacy headers
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2019-09-13
M. Eric Irrgang
Normalize usage of GMXTOOLCHAINDIR in gmxapi setup.py
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2019-09-13
M. Eric Irrgang
Do not use gromacs-toolchain in darwin gmxapi builds.
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2019-09-13
M. Eric Irrgang
Update gmxapi setup.py
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2019-09-13
Szilárd Páll
Fix GPU X buffer ops with empty domain
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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
Mark Abraham
Disable report-methods end-to-end test
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2019-09-12
Szilárd Páll
Reorganize on-GPU PME force reduction flag handling
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2019-09-12
Artem Zhmurov
Change PaddedVector to PaddedHostVector for force CPU...
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2019-09-12
Christian Blau
Add release note for density fitting.
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2019-09-12
Erik Lindahl
Adjust test range and fix singleaccuracy tests
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2019-09-12
Pascal Merz
Update modular simulator tests
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2019-09-12
Berk Hess
Fix master not compiling
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2019-09-12
Berk Hess
Enable TPI with the Verlet cut-off scheme
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2019-09-12
Erik Lindahl
Added SIMD cbrt and invcbrt functions
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2019-09-12
Erik Lindahl
Added SIMD log2 and pow math functions
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2019-09-12
Erik Lindahl
Update SIMD math tests and improve accuracy
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2019-09-11
Mark Abraham
Make gmx_multisim_t a C++ object
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2019-09-11
Paul Bauer
Remove -sub option from trjconv
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2019-09-11
Artem Zhmurov
Fix for the post-submit failure
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2019-09-11
Artem Zhmurov
Decouple GPU force buffer management from buffer ops...
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2019-09-11
Paul Bauer
Add missing gmxapi requirements
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2019-09-11
M. Eric Irrgang
Use GROMACS CMake toolchain file for gmxapi Python...
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2019-09-11
Paul Bauer
Basic toolchain to facilitate GMXAPI build
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2019-09-11
Artem Zhmurov
Decouple coordinates buffer management from buffer...
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2019-09-11
Artem Zhmurov
Reorganize PME code:
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2019-09-11
M. Eric Irrgang
Add gmxapi.modify_input operation.
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2019-09-11
M. Eric Irrgang
Provide a gmxapi.read_tpr operation.
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2019-09-11
M. Eric Irrgang
Update gmxapi.simulation.context details.
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2019-09-11
M. Eric Irrgang
Allow gmxapi.mdrun to properly dispatch simulation...
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2019-09-11
Christian Blau
Add comments to grompp generated .mdp output for densit...
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2019-09-11
M. Eric Irrgang
Update gmxapi Python package infrastructure for new...
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2019-09-11
M. Eric Irrgang
Normalize some testing resources for the Python packages.
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2019-09-11
Christian Blau
End to end test for density fitting
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2019-09-11
Christian Blau
Densityfitting write int64_t indices instead of gmx...
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2019-09-11
Mark Abraham
Fix multi-sim restart handling in corner cases
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2019-09-11
Paul Bauer
Disable false positive warning in ICC and MSVC
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2019-09-11
Magnus Lundborg
Tidy up the FE kernel
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2019-09-11
Szilárd Páll
Fix gpucomm matrix
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2019-09-10
Mark Abraham
Avoid warning in no-mpi build
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2019-09-10
Artem Zhmurov
Making DeviceBuffer availible in non-GPU builds
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2019-09-10
Paul Bauer
Add indication on how to enable ImageMagick convert
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2019-09-10
Paul Bauer
Fix nightly build
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2019-09-10
Paul Bauer
Add method to extract clusters from trajectory
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2019-09-10
M. Eric Irrgang
Fix parameter key look-up in gmxapi TPR reader.
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2019-09-10
M. Eric Irrgang
Make gmxcli pytest fixture more robust.
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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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2019-09-10
Christian Blau
Use the current mass instead of massA in density fittin...
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2019-09-10
Christian Blau
Account for reference density origin shift in pbc corre...
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2019-09-10
Szilárd Páll
Use thread-MPI in the gpucomm matrix
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2019-09-10
Pascal Merz
CompositeSimulatorElement for the modular simulator
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2019-09-10
Pascal Merz
Coordinate Propagators
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2019-09-10
Pascal Merz
StatePropagatorData: Introduced const box accessor...
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2019-09-10
Pascal Merz
Add trivial const qualifiers to shellfc and EnergyOutput
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2019-09-10
Pascal Merz
Constraint element for the modular simulator
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2019-09-09
Szilárd Páll
Assert the types of OpenCL kernels arguments
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2019-09-09
Szilárd Páll
Pass gmx::ForceFlags to CPU nbnxm dispatch code
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2019-09-09
Szilárd Páll
Pass the new gmx::ForceFlags to the nbnxm module
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2019-09-09
Berk Hess
Remove incorrect check with rf-zero
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2019-09-09
Pascal Merz
Domain decomposition and PME load balancing for modular...
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2019-09-09
Christian Blau
Relative entropy as density similarity measure
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2019-09-09
Paul Bauer
Add gmx convert-trj
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2019-09-09
Berk Hess
Extract Cartesian data from DDRankSetup
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2019-09-09
Berk Hess
Rename DDSetup to DDGridSetup
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2019-09-09
Christian Blau
Add option to normalize densities prior to density...
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2019-09-09
Berk Hess
Clean up PME rank variables
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2019-09-09
Christian Blau
Adding every N-steps option to densityfitting
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2019-09-09
Berk Hess
Refactor init_domain_decomposition()
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2019-09-07
Pascal Merz
Make pme_loadbal_do() independent of t_state
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2019-09-07
Pascal Merz
ForceElement and ShellFCElement for the modular simulator
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2019-09-06
Christian Blau
Adding energy output field for density fitting
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2019-09-06
Pascal Merz
ComputeGlobalsElement for the modular simulator
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2019-09-06
Mark Abraham
Clean up commrec uniformly
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2019-09-06
Szilárd Páll
Add gpuupdate and gpucomm OnDemand tokens
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2019-09-06
Christian Blau
Periodic boundary correction for density fitting
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2019-09-06
Berk Hess
Extract getting of DDRankSetup
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2019-09-06
Berk Hess
Add PP grid info to DDRankSetup
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2019-09-05
Pascal Merz
Introduce topology class for modular simulator
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2019-09-05
Mark Abraham
Update mdrun test comparison infrastructure
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2019-09-05
Pascal Merz
Rename MicroState to StatePropagatorData for modular...
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2019-09-05
Berk Hess
Extract DDRankSetup from gmx_domdec_comm_t
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