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Fix estimate of the size of a j list
2019-08-08
Mark Abraham
Fix estimate of the size of a j list
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2019-08-08
M. Eric Irrgang
Add gmxapi_pytest custom target to CMake `check` target.
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2019-08-08
M. Eric Irrgang
Allow gmxapi Python package tests to be run from GROMACS...
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2019-08-08
Christian Blau
Harmonize mrc density format extents with rest of code.
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2019-08-08
M. Eric Irrgang
Reenable gtest_main target.
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2019-08-08
Mark Abraham
Stop testing ICC on Windows
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2019-08-08
Artem Zhmurov
Refactor Leap-Frog tests and connect them to CPU version
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2019-08-07
M. Eric Irrgang
Use gmock and gtest targets from googletest-release...
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2019-08-05
Pascal Merz
Move ownership of kinetic energy object to ISimulator
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2019-08-05
Pascal Merz
Added Simulator comparison test
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2019-08-05
Mark Abraham
Remove libgromacs_generated contributions from FindCUDA...
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2019-08-01
Berk Hess
Remove a pointer in t_forcerec
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2019-08-01
Berk Hess
Fix nbnxm GPU memory reservation issue
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2019-08-01
Mark Abraham
Manage compiler flags and some include options per...
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2019-08-01
Mark Abraham
Improve use of object libraries in libgromacs
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2019-08-01
Mark Abraham
Merge "Merge release-2019 into master"
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2019-07-31
Berk Hess
Add grompp warning with use of GROMOS FF
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2019-07-31
Artem Zhmurov
Introduce function that checks if the computations...
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2019-07-31
Szilárd Páll
Fixes for F buffer ops change
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2019-07-31
Berk Hess
Remove need for GROMOS FF in test
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2019-07-31
Pascal Merz
Rename Simulator to LegacySimulator
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2019-07-31
Szilárd Páll
Move cycle counting into the GPU bonded module
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2019-07-31
Szilárd Páll
Report when development feature flags are used
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2019-07-31
Szilárd Páll
Move end of step GPU task launches to a function
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2019-07-30
Paul Bauer
Add wrapper for outputadapter methods
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2019-07-28
Berk Hess
Convert Ewald correction tables to C++
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2019-07-26
Berk Hess
Add default initialization to interaction_const_t
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2019-07-26
Christian Blau
Fix failing check-source target on python3.6
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2019-07-25
Berk Hess
Split canDetectGpus()
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2019-07-25
Szilárd Páll
Only stop the CUDA profiler if there are devices
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2019-07-24
Paul Bauer
Fix doxygen in coordianteio files
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2019-07-24
Paul Bauer
Add outputadapters (3/3)
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2019-07-24
M. Eric Irrgang
Fix gmxapi notebook image and sample_restraint docker...
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2019-07-24
M. Eric Irrgang
Improve gmxapi docker testing environment.
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2019-07-23
M. Eric Irrgang
Don't install sample restraint package by default.
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2019-07-23
Kevin Boyd
Modernize syntax of enable_if and traits to use _t...
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2019-07-09
David van der Spoel
Fixed small bug in gmx anaeig
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2019-07-09
M. Eric Irrgang
Incorporate sample_restraint repository.
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2019-07-09
M. Eric Irrgang
Begin CMake front-end for Python packaging machinery.
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2019-07-08
Szilárd Páll
Eliminate a use of double precision in the GPU bonded...
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2019-07-08
Berk Hess
Store nbnxm gridSet data in GridSetData
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2019-07-05
Mark Abraham
Modernize FindHwloc.cmake
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2019-07-05
M. Eric Irrgang
Python bindings for mdrun.
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2019-07-04
Mark Abraham
Further clang-tidy-7 fix
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2019-07-03
Artem Zhmurov
Combine CUDA Leap-Frog, LINCS and SETTLE. II.
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2019-07-03
Kevin Boyd
Updates to math/vec.h
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2019-07-02
Mark Abraham
Clarify wording of release notes
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2019-07-02
Berk Hess
Re-enable affinity diagonostics with MPI
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2019-07-02
Kevin Boyd
Add function for calculating 3x3 matrix determinant
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2019-07-02
Kevin Boyd
Remove references to ecutsGROUP
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2019-07-01
Pascal Merz
Fix module detection for physical validation
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2019-07-01
Szilárd Páll
Refactor tracking of GPU short-range work/skipping
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2019-07-01
Berk Hess
Fix MPI deadlock in affinity setting
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2019-07-01
M. Eric Irrgang
gmxapi Python package documentation infrastructure.
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2019-06-30
Szilárd Páll
Create dedicated subcounter for nonbonded FEP
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2019-06-30
Kevin Boyd
Remove group scheme checks from runner
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2019-06-30
Magnus Lundborg
Cleaning up the GPU bonded kernel
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2019-06-20
Paul Bauer
Use ISerializer for TPR file IO
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2019-06-20
Berk Hess
Template free-energy kernel on soft-core
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2019-06-20
Christian Blau
Add BasicVector scaling, max, min and toIvec
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2019-06-19
Szilárd Páll
Disable PME GPU on Apple OpenCL
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2019-06-19
Berk Hess
Refactor PME atom handling
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2019-06-19
Paul Bauer
Split tpr header reading reading from tpr body
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2019-06-19
Berk Hess
Removed unused code paths in the NB FE kernel
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2019-06-18
Paul Bauer
Fix gmx dump
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2019-06-18
Mark Abraham
Move code handling mdrun -gpu_id to taskassignment...
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2019-06-18
Berk Hess
Make forcerec const in dispatchNonbondedKernel()
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2019-06-18
Christian Blau
Mrc format header to lattice coordinate transform
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2019-06-18
Christian Blau
Density similarity measure and gradient
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2019-06-18
M. Eric Irrgang
Reduce docker image size for gmxapi CI.
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2019-06-18
Artem Zhmurov
Bug fix: Constraints tests are not instantiated with...
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2019-06-12
Mark Abraham
Fix pygments detection for sphinx for docs build
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2019-06-11
Mark Abraham
Use RAII approaches for hardware information detection
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2019-06-11
Mark Abraham
Clean up multisim, communication, and REMD code
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2019-06-11
Mark Abraham
Initialize all of gmx_domdec_comm_t
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2019-06-11
Paul Bauer
Fix residue and molecule indexing in selections
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2019-06-11
Berk Hess
Allow AWH geometry 'direction' to be periodic
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2019-06-11
Paul Bauer
Add check for too many grid points in hbond
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2019-06-05
Berk Hess
Fix reference SIMD memory alignment
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2019-05-29
Berk Hess
Fix missing intermolecular interactions with DD
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2019-05-29
Szilárd Páll
Template x buffer ops call on whether GPU is used
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2019-05-27
Pascal Merz
Clean up renamed simulator.h file
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2019-05-25
Pascal Merz
Remove dependence of mdoutf_write_to_trajectory_files...
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2019-05-25
Pascal Merz
Rename Integrator class
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2019-05-24
Artem Zhmurov
Clarify the EnergyOutput III
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2019-05-24
Artem Zhmurov
Clarify the EnergyOutput II
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2019-05-24
Mark Abraham
Reorder code before thread-MPI spawns threads
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2019-05-23
Szilárd Páll
Fix mulitple link refs in dev-manual
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2019-05-23
Mark Abraham
Teach ArrayRefWithPadding to make a const flavour
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2019-05-23
Berk Hess
Fix SHAKE dH/dlambda contributions
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2019-05-22
Mark Abraham
Rewrite starting behavior
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2019-05-22
Mark Abraham
Introduce tri-state enums for restarts
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2019-05-22
Alan Gray
Pin X buffer with DD and use proper abstraction in...
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2019-05-22
Jinke Fan
Add support for Hygon Dhyana processor
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2019-05-22
Mark Abraham
Move functionality to mdrunutility
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2019-05-20
Mark Abraham
Fix equation typo
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2019-05-16
Erik Lindahl
Added more quotes
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2019-05-14
Mark Abraham
Update infrastructure needed for restart rewrite
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2019-05-10
Paul Bauer
Remove more manual memory management
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2019-05-09
M. Eric Irrgang
More Python testing infrastructure for gmxapi.
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