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alexxy/gromacs.git
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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2019-09-05
Christian Blau
Add reference density file option to densityfitting
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2019-09-05
Pascal Merz
Adapt inheritance intendation to uncrustify
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2019-09-05
Pascal Merz
Make do_constrain_first() independent of t_state
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2019-09-05
Berk Hess
Split off getting of the DD setup
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2019-09-04
Berk Hess
Collect settings for DD in DDSettings
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2019-09-04
Berk Hess
Extract getting of DDSystemInfo
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2019-09-04
Berk Hess
Simplify handling of DD bonded distances
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2019-09-04
Berk Hess
Move constraint and bonded filtering info into DDSystemInfo
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2019-09-04
Szilárd Páll
Bump ARM HPC toolchain in post-submit to v19.3
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2019-09-04
Christian Blau
Fix double overload in LocalAtomSet code when gmx:...
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2019-09-04
Szilárd Páll
Add back a clang-tidy exception
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2019-09-04
Christian Blau
Read mrc file using file name
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2019-09-04
Berk Hess
Move update grouping to DDSystemInfo
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2019-09-04
Magnus Lundborg
Inline functions of calculations of FE interaction...
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2019-09-04
Berk Hess
Change DD pme force buffer to std::vector
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2019-09-04
Berk Hess
Initialize all members of gmx_domdec_t
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2019-09-04
Szilárd Páll
Centralize more MD/force shedule flags
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2019-09-03
Berk Hess
Extract DDSystemInfo from gmx_domdec_comm_t
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2019-09-03
Berk Hess
Unify manual and auto DD grid choices
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2019-09-03
Berk Hess
Remove gmx_domdec_t from dd_choose_grid()
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2019-09-03
Berk Hess
Extact UnitCellInfo from gmx_domdec_t
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2019-09-03
M. Eric Irrgang
Python wrapping code for gmxapi mdrun bindings.
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2019-09-03
Pascal Merz
Introduce energy element for modular simulator
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2019-09-03
Mark Abraham
Simplify energy-file comparisons in tests
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2019-09-03
Artem Zhmurov
Add Parrinello-Rahman pressure coupling to CUDA Leap...
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2019-09-02
Mark Abraham
Move initialization of clFFT
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2019-09-02
Berk Hess
Only use fshift when needed
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2019-09-01
Christian Blau
Add checkpointing for MdModules
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2019-08-30
Erik Lindahl
Fix CPU detection and SIMD on modern Mac/cmake combos
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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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2019-08-30
Christian Blau
LocalAtomSet construction with vectors of gmx::index
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2019-08-30
M. Eric Irrgang
Import base code for Python-driven simulation from...
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2019-08-30
Magnus Lundborg
Changed some variables from SCReal to real in FE kernel.
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2019-08-30
Christian Blau
Implementing the density fitting force provider
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2019-08-29
Erik Lindahl
Some quotes I bumped into last week
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2019-08-29
Mark Abraham
More quotes
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2019-08-28
Pascal Merz
Introduce MicroState for modular simulator
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2019-08-28
Pascal Merz
Introduce signallers for modular integrator
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2019-08-28
Paul Bauer
Fix return value
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2019-08-28
Paul Bauer
Have selections available for mdrun only
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2019-08-28
Mark Abraham
Fix integration issues
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2019-08-28
Pascal Merz
Introduce the main modular simulator interfaces and...
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2019-08-28
Paul Bauer
Change tolerance for normal mode tests
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2019-08-28
Mark Abraham
Improved usability of grompp by rejecting more invalid...
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2019-08-28
Szilárd Páll
Add clang-tidy nightly test with SIMD + OpenCL
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2019-08-28
Szilárd Páll
Move nonbonded GPU wait timing into the GPU module
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2019-08-27
M. Eric Irrgang
Add sample_restraint Python tests to `check` target.
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2019-08-27
Mark Abraham
Add integration tests for exact restarts
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2019-08-27
Christian Blau
Add density fitting parameters
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2019-08-27
Christian Blau
Access to GaussTransform3D data
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2019-08-27
Christian Blau
Add index group option to density fitting
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2019-08-27
M. Eric Irrgang
Remove unused forward declarations.
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2019-08-26
Paul Bauer
Remove section checking api level
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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
Paul Bauer
Remove installed headers from CMake
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2019-08-26
Artem Zhmurov
Add temperature coupling to CUDA Leap-Frog integrator
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2019-08-26
M. Eric Irrgang
Rearrange exposure of gmxapicompat simulation input...
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2019-08-26
Mark Abraham
Converted a CUDA config to use clang host-only compilation
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2019-08-26
M. Eric Irrgang
Move gmxapicompat TPR tools to libgmxapi.
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2019-08-26
Mark Abraham
Fix pairlist bug
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2019-08-26
M. Eric Irrgang
Reduce artificial header dependencies in restraint...
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2019-08-26
Christian Blau
Activation of density fitting and move of module notifi...
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2019-08-25
Artem Zhmurov
Make use of recent changes to prepareKernelArguments...
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2019-08-25
Christian Blau
Index groups for MdModules from grompp
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2019-08-25
Szilárd Páll
clang-tidy 8 fixes for the GPU host code-path
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2019-08-25
Szilárd Páll
Further fixes for clang-tidy clang version 8
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2019-08-25
Artem Zhmurov
Misceleneous improvements to the Leap Frog tests
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2019-08-23
Paul Bauer
Removes checker for installed files
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2019-08-23
Szilárd Páll
Fix clang-tidy warnings in the OpenCL build
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2019-08-23
Szilárd Páll
Fix clang tidy warnings in CUDA build
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2019-08-23
Mark Abraham
Update clang-tidy to clang version 8
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2019-08-22
Mark Abraham
Merge branch release-2019
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2019-08-22
Mark Abraham
Improve clang-analyzer build time
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2019-08-22
M. Eric Irrgang
C++ code and Python bindings for TPR parameter read...
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