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Remove group scheme checks from runner
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
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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2019-05-29
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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2019-05-22
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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2019-05-16
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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2019-05-09
M. Eric Irrgang
Add gmxapi._logging submodule.
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2019-05-09
M. Eric Irrgang
Update I/O handling in gmxapi.commandline.
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2019-05-09
M. Eric Irrgang
Expand gmxapi.operation tools to support the data flow...
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2019-05-09
M. Eric Irrgang
Fix formatting and typos.
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2019-05-09
M. Eric Irrgang
Support basic command line wrapper in gmxapi
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2019-05-03
Mark Abraham
More tests for how mdrun -cpi restarts handle files
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2019-05-03
Paul Bauer
Add outputadapters (2/3)
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2019-05-02
Paul Bauer
Add outputadapters (1/3)
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2019-05-02
M. Eric Irrgang
Infrastructure updates for dependent changes.
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2019-05-02
Paul Bauer
Add builder for TrajectoryFileWriter
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2019-05-02
Berk Hess
Change nbnxm FEP pointer to unique_ptr
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2019-05-02
Mark Abraham
Enhance path search functions
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2019-04-30
Mark Abraham
Test the output of "gmx mdrun help"
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2019-04-27
Christian Blau
mrc density map reading/writing
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2019-04-27
Christian Blau
Three dimensional coordiante transformation.
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2019-04-26
Paul Bauer
Add C++ coordinate file writing method.
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2019-04-25
Christian Blau
density fitting forces
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2019-04-25
Paul Bauer
Add Interface to change coordinate file info
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2019-04-25
Mark Abraham
Update style guide about class enums
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2019-04-23
Mark Abraham
Clarify pushing of interaction types
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2019-04-18
Berk Hess
Remove nbnxm kernel type from pairlist generation
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2019-04-18
Berk Hess
Remove charge groups from domdec and localtop
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2019-04-18
Mark Abraham
Create gmx::compat::optional
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2019-04-17
Paul Bauer
Enable printing of known issues in commandline
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2019-04-17
Mark Abraham
Fix post-submit
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2019-04-17
Berk Hess
Reduce nbnxm CPU kernel arguments
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2019-04-17
Berk Hess
Simplify nbnxm shift force handling
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2019-04-16
Szilárd Páll
Move functions operating on enerdata out of force.cpp
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2019-04-16
Berk Hess
Simplify nbnxm buffer clearing
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2019-04-16
Berk Hess
Remove RF_excl_correction()
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2019-04-16
Szilárd Páll
Remove "coarse load balancing vars" from forcerec
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2019-04-16
Paul Bauer
Refactor t_pindex
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2019-04-16
Mark Abraham
Removed mdrun -gcom
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2019-04-16
Artem Zhmurov
Fix for the memory access error in constraints test.
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2019-04-10
Mark Abraham
Start making IMD and swap model IMDModule
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2019-04-10
Mark Abraham
Reuse rvecs_differ in InteractiveMD module
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2019-04-10
Mark Abraham
Make ImdSession into a Pimpl-ed class with factory...
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2019-04-10
Mark Abraham
Reform IMD module
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2019-04-09
M. Eric Irrgang
gmxapi 2019 Q1/Q2 project roadmap.
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2019-04-07
Paul Bauer
Remove t_topology from two preprocess tools
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2019-04-05
Christian Blau
densityfitting - MDModule declaration
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2019-04-05
Szilárd Páll
Revert "Temporarily disable ARM HPC compiler in post...
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2019-04-04
Paul Bauer
Update developer guide for changes to Gerrit
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2019-04-03
Mark Abraham
Initial deactivation of group scheme.
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2019-04-02
Paul Bauer
Refactor gpp_bond_atomtype
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2019-04-02
Paul Bauer
Add std::string case insensitive compare
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2019-04-02
Paul Bauer
Refactor gmx_group_t to SimulationAtomGroups
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2019-04-02
Paul Bauer
Fix simulated annealing and add test
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2019-04-02
Szilárd Páll
Temporarily disable ARM HPC compiler in post-submit
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2019-04-01
Mark Abraham
Move MDModules initialization earlier
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2019-04-01
Mark Abraham
Move enerdata ownership to mdrunner
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2019-03-29
M. Eric Irrgang
Plumbing for gmxapi 2019 Q1/Q2 project roadmap.
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2019-03-28
Berk Hess
Simplify nbnxm final force reduction
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2019-03-28
Berk Hess
Move early return for nbnxm force reduction
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2019-03-28
Berk Hess
Move PairlistSet declaration
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2019-03-28
Berk Hess
Move nbnxm domainSetup to GridSet
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2019-03-28
Berk Hess
Extract nbnxm PairlistSets
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2019-03-28
Artem Zhmurov
GPU naming conventions
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2019-03-27
Prashanth Kanduri
Moving put_atoms_in_box_omp() to pbc.h
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2019-03-27
Prashanth Kanduri
Getting rid of use_GPU(nbv) function
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2019-03-27
Prashanth Kanduri
Move stat function declarations to a new stat.h
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2019-03-21
Szilárd Páll
Reorder PBC setup in do_force_lowlevel
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2019-03-20
Berk Hess
Move around PairSearch code
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2019-03-20
Mark Abraham
Clean up mdrun help description
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