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Remove -sub option from trjconv
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
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
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
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
Magnus Lundborg
Tidy up the FE kernel
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2019-09-10
Paul Bauer
Fix nightly build
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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
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
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
Rename DDSetup to DDGridSetup
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2019-09-09
Berk Hess
Clean up PME rank variables
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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
Szilárd Páll
Add gpuupdate and gpucomm OnDemand tokens
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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
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
Christian Blau
Add reference density file option to densityfitting
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2019-09-05
Berk Hess
Split off getting of the DD setup
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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
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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2019-09-03
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
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
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
Mark Abraham
More quotes
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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
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
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
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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2019-08-26
Paul Bauer
Remove section checking api level
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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
Move gmxapicompat TPR tools to libgmxapi.
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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 notifications
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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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2019-08-23
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
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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2019-08-22
Berk Hess
Fix perturbed bonded bug
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2019-08-21
M. Eric Irrgang
Enable GMXAPI by default.
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2019-08-20
Berk Hess
Merge two dihedral functions
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2019-08-20
Berk Hess
Use shiftForces in ForceOuputs
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2019-08-20
Erik Lindahl
Avoid using GMX_SIMD macros to detect _mm_pause()
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2019-08-20
Mark Abraham
Fix issues for clang-analyzer-8
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2019-08-20
Berk Hess
Make bonded virial computation conditional
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2019-08-19
Szilárd Páll
Switch to ARM HPC toolchain v19.2 in post-submit
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2019-08-19
Mark Abraham
Modernize t_matrix, t_mapping, t_rgb
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2019-08-19
Mark Abraham
Modernize t_psdata
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2019-08-19
Szilárd Páll
Work around clang CUDA device code codegen bug
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2019-08-16
Szilárd Páll
Fix sim_util.cpp copyright header
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2019-08-16
Mark Abraham
Update testing matrices and fix warnings
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2019-08-16
Mark Abraham
Stop nbnxm/grid.h depending on SIMD module
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2019-08-15
Szilárd Páll
Fix OpenCL gather reduction
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2019-08-14
Christian Blau
Info class to name and generate the densityfitting...
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2019-08-14
Mark Abraham
Fix vv integrators
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2019-08-14
M. Eric Irrgang
Add initial .clang-format file.
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2019-08-13
Mark Abraham
Fix icc 19 codegen issue
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2019-08-12
M. Eric Irrgang
Introduce Context requirement.
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2019-08-12
Mark Abraham
Quiet warning
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2019-08-12
Mark Abraham
Fix ocl_kernel target
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