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alexxy/gromacs.git
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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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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