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Take over management of OpenCL context from PME and NBNXM
2020-03-11
Artem Zhmurov
Take over management of OpenCL context from PME and...
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2020-03-11
Berk Hess
Add tests for graph
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2020-03-09
Artem Zhmurov
Make DeviceContext into a proper class
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2020-03-05
Christian Blau
Add function calls to MdModules to sign up for notifications
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2020-03-05
Christian Blau
Split off implementation details of MdModuleNotification
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2020-03-04
Artem Zhmurov
Do not count PME only rank when initializing NBNXM
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2020-02-25
Christian Blau
Document density-fit cross-correlation in .mdp options
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2020-02-23
Mark Abraham
Removed unused PME gather functionality
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2020-02-18
Mark Abraham
Added more docs and tests to EnumerationArray
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2020-02-18
Christian Blau
Split MdModuleNotifications into topics
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2020-02-13
Pascal Merz
Fix checkNumberOfBondedInteractions bug
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2020-01-31
Paul Bauer
Start using MDLogger in gmxpreprocess
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2020-01-20
Artem Zhmurov
Rename LincsCuda into LincsGpu
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2020-01-20
Artem Zhmurov
Rename LeapFrogCuda to LeapFrogGpu
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2020-01-20
Berk Hess
Use std::vector in shellfc
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2020-01-13
Artem Zhmurov
Report if update is running on the GPU or on the CPU
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2020-01-10
Paul Bauer
Fix compiler warnings on windows
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2019-12-17
Paul Bauer
Fix formatting error
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2019-12-16
Paul Bauer
Fix torsion angle calculation
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2019-12-12
Berk Hess
Add class ListOfLists
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2019-12-12
Christian Blau
Densityfitting - enforce similarity increase with adaptive...
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2019-12-02
Christian Blau
Relax test tolerance for cross correlation measure...
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2019-11-07
Christian Blau
Stochastic dynamics - document that nsttcouple is ignored
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2019-10-22
Christian Blau
Fix nst in density-fitting module
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2019-10-18
Christian Blau
Basic refactoring genion and adding test
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2019-10-18
Christian Blau
Adaptive force scaling for densityfitting
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2019-09-22
Christian Blau
Add cross-correlation as density simlarity measure
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2019-09-13
Paul Bauer
Fix nightly failures
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2019-09-13
Christoph Junghans
cmake: add option to install legacy headers
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2019-09-11
Christian Blau
Add comments to grompp generated .mdp output for densityfitting
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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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2019-09-10
Christian Blau
Use the current mass instead of massA in density fitting...
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2019-09-10
Christian Blau
Account for reference density origin shift in pbc correction
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2019-09-09
Christian Blau
Add option to normalize densities prior to density...
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2019-09-06
Christian Blau
Periodic boundary correction for density fitting
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2019-09-04
Christian Blau
Fix double overload in LocalAtomSet code when gmx:...
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2019-08-25
Christian Blau
Index groups for MdModules from grompp
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2019-08-15
Christian Blau
Move densityfitting options and output into seperate...
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2019-08-15
Berk Hess
Template bonded interactions on kernel flavor
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2019-08-13
Artem Zhmurov
Make use of reference data in integrator tests
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2019-08-13
Artem Zhmurov
Make use of reference data in SETTLE tests
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2019-08-09
Paul Bauer
Add conversion from legacy to modern matrix type
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2019-08-08
Christian Blau
Provide callbacks/notifications for MDModules
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2019-08-06
Artem Zhmurov
Remove PImpl scaffolding from CUDA version of Leap...
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2019-08-06
Berk Hess
Add ForceWithShiftForces class
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2019-08-06
Berk Hess
Fix latex formula in reference manual
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2019-08-06
M. Eric Irrgang
Resolve a compiler warning for the gmxapi Python package.
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2019-08-05
Mark Abraham
Add quote
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2019-08-05
Berk Hess
Make box const in do_force()
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2019-08-05
Paul Bauer
Add replacements for pbc enumerations
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2019-08-05
Paul Bauer
Add free function to convert matrix type
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2019-07-25
Kevin Boyd
Add transpose operation to Matrix3x3
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2019-07-24
Christian Blau
Fix HTML source documenation error caused by GaussTransform3D
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2019-07-24
M. Eric Irrgang
Begin new sample_restraint development.
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2019-07-18
M. Eric Irrgang
Improve some documentation formatting and spelling.
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2019-07-18
M. Eric Irrgang
Remove extraneous file.
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2019-07-18
Paul Bauer
Extend MDLogger levels
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2019-07-17
Paul Bauer
Move methods out from trjconv
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2019-07-03
Mark Abraham
Reorder options
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2019-06-28
Christian Blau
Add class to look up density fitting amplitudes
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2019-06-20
Christian Blau
Add coordinate scaling class and extend TranslateAndScale
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2019-06-20
Christian Blau
Allow non-uniform Gaussians
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2019-06-18
Paul Bauer
Extend ISerializer functionality
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2019-05-08
Mark Abraham
Provide hook for forks of GROMACS to describe themselves
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2019-04-22
Christian Blau
Three dimensional gauss transform
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2019-04-22
Christian Blau
One dimensional Gaussian function on lattice.
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2019-03-25
Mark Abraham
Support ArrayRef of EnumerationArray
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2019-03-25
M. Eric Irrgang
Remove uses of std::iterator mix-in.
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2019-03-22
Paul Bauer
Add simple tests for symbol table
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2019-03-20
Paul Bauer
Add simple test to preprocess bond atom type
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2019-03-20
Paul Bauer
Add test for string comparison
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2019-03-19
Mark Abraham
Add support for serializing 32-bit integers
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2019-03-19
Christian Blau
densityfitting - density file format (mrc) header.
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2019-03-19
Paul Bauer
Fix case insensitive string comparison
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2019-03-19
Mark Abraham
Fix clang warning
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2019-03-19
Mark Abraham
Update ElectricField module
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2019-03-13
Paul Bauer
Add tests for preprocess atom types
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2019-03-13
Paul Bauer
Refactor t_param to InteractionType
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2019-03-08
Paul Bauer
Refactor preprocessing atom types.
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2019-03-07
Mark Abraham
New tests for pdb2gmx and editconf
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2019-03-06
Paul Bauer
Add error when manual cannot be built
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2019-02-27
Mark Abraham
Keep niche CMake variables as advanced
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2019-02-25
Mark Abraham
Move code out of sim_util.cpp
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2019-02-15
Paul Bauer
Fix memory leaks in editconf
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2019-02-14
Mark Abraham
Fix use of selections referring to index groups
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2019-02-14
Mark Abraham
Revert changes to implementation of insert-molecules...
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2019-02-13
Paul Bauer
Refactor rtp renaming
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2019-02-13
Mark Abraham
Make EnergyOutput wrapper class
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2019-02-08
Mark Abraham
Remove copy_energy from energy-writing steps
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2019-02-07
Roland Schulz
Add ssize and remove static_casts
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2019-01-25
Mark Abraham
Unify regex implementation
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2019-01-24
Christian Blau
Remove extra semicolons causing clang warnings.
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2019-01-18
Kevin Boyd
Add tests for gmx mindist
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2018-12-20
David van der Spoel
Removed t_topology from gmx msd
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2018-12-12
Szilárd Páll
Improve DLB report/note
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2018-12-10
Paul Bauer
Use more const references in topology code
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2018-12-06
boristim
Updates to do_dssp
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2018-10-03
Mark Abraham
Basic modernization of md5 handling
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2018-08-30
Christian Blau
Convert essential dynamics C-structs to C++ pt1.
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