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Fix compiler warnings with OpenCL + oneAPI 2021.4
[alexxy/gromacs.git]
/
src
/
programs
/
2021-10-18
Andrey Alekseenko
Merge release-2021 into master
tree
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commitdiff
2021-10-14
Andrey Alekseenko
Improve stability of ContinuationIsExact tests
tree
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commitdiff
2021-10-11
Alan Gray
Bug fix for irregular replex steps with GPU update
tree
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commitdiff
2021-10-06
Pascal Merz
Implement pull for modular simulator
tree
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commitdiff
2021-09-29
Artem Zhmurov
Update links to googletests and remove some refs to...
tree
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commitdiff
2021-09-28
Gaurav Garg
Add HeFFTe based FFT backend
tree
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commitdiff
2021-09-22
Roland Schulz
Fix out of bound vector access in vsites
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-09-10
Berk Hess
Compute correct dV/dl when nstcalcenergy % nstdhdl...
tree
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commitdiff
2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-08-03
Mark Abraham
Update bundled GoogleTest to current HEAD
tree
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commitdiff
2021-07-07
Pascal Merz
Fix modular simulator MTTK
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commitdiff
2021-06-30
Pascal Merz
Use MDP database for simulator equivalence tests
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commitdiff
2021-06-30
Mark Abraham
Test with newer compilers in CI
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commitdiff
2021-06-30
Berk Hess
Port basic pull test to gtest framework
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commitdiff
2021-06-29
Paul Bauer
Merge branch release-2021 into master
tree
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commitdiff
2021-06-07
Pascal Merz
Introduce Trotter decomposition / MTTK for modular...
tree
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commitdiff
2021-06-04
Pascal Merz
Pull and AWH exact continuation tests
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commitdiff
2021-05-31
Pascal Merz
Introduce Andersen temperature coupling for modular...
tree
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commitdiff
2021-05-24
Pascal Merz
Implement Berendsen and c-rescale pressure coupling...
tree
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commitdiff
2021-05-15
Paul Bauer
Use InheritParentConfig: true in clang-tidy files
tree
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commitdiff
2021-05-11
Artem Zhmurov
Name the MDRun FEP test binary consistently
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commitdiff
2021-05-11
Mark Abraham
Apply clang-format-11
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commitdiff
2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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commitdiff
2021-04-20
ejjordan
clang-tidy-11 fixes mdrun tests
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commitdiff
2021-04-14
Pascal Merz
Implement Nose-Hoover thermostat for leap-frog modular...
tree
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commitdiff
2021-04-12
Mark Abraham
Relax default tolerance on pressure comparisons
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commitdiff
2021-04-02
Paul Bauer
Make FileOptionTypes enum class
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commitdiff
2021-03-25
ejjordan
Fix some doxygen errors
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commitdiff
2021-03-16
Kevin Boyd
Migrate gmx msd to the trajectoryanalysis framework
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commitdiff
2021-03-10
Pascal Merz
Don't test for pressure in replica exchange regression
tree
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commitdiff
2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
tree
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commitdiff
2021-03-01
Berk Hess
Fix mass perturbation to dH/dlambda
tree
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commitdiff
2021-02-26
Pascal Merz
Introduce GTest regression tests for replica exchange
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commitdiff
2021-02-25
Pascal Merz
Increase multsim test flexibility, test multisim + DD
tree
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commitdiff
2021-02-25
Pascal Merz
Fix testing of positions against reference data
tree
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commitdiff
2021-02-18
Pascal Merz
Implement velocity terms for virtual sites
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commitdiff
2021-02-17
Pascal Merz
Introduce test checking freeze groups
tree
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commitdiff
2021-02-16
Pascal Merz
Introduce virtual sites test
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commitdiff
2021-02-12
Mark Abraham
Merge branch release-2021 into master
tree
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commitdiff
2021-01-29
Mark Abraham
Remove PrivateImplPointer in favour of std::unique_ptr
tree
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commitdiff
2021-01-29
Mark Abraham
Merge branch release-2021
tree
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commitdiff
2021-01-11
Mark Abraham
Remove mdrun-only build configuration
tree
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commitdiff
2021-01-07
Pascal Merz
Fix periodic actions test
tree
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commitdiff
2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
tree
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commitdiff
2021-01-07
Pascal Merz
Simplify test mdp handling
tree
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commitdiff
2020-12-18
Mark Abraham
Merge branch release-2021
tree
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commitdiff
2020-12-16
M. Eric Irrgang
Apply re-formatting to C++ in src/ tree.
tree
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commitdiff
2020-12-15
Mark Abraham
Update deprecation statuses
tree
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commitdiff
2020-12-11
Pascal Merz
Restrict force frame comparison for FEP tests
tree
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commitdiff
2020-12-11
Pascal Merz
Fix trx frame reading from modular simulator checkpoint...
tree
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commitdiff
2020-12-09
Mark Abraham
Fix compilation and tests with icc 19.1.2
tree
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commitdiff
2020-12-04
Mark Abraham
Fix mdrun-only build
tree
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commitdiff
2020-12-04
Pascal Merz
Relax simulator comparison tests
tree
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commitdiff
2020-12-02
Pascal Merz
Fixes post submit broken by 05f02ab82
tree
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commitdiff
2020-12-02
Pascal Merz
Separate simulator comparison tests
tree
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commitdiff
2020-12-02
Pascal Merz
Fix error when using simulator test with pre-defined...
tree
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
tree
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
tree
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commitdiff
2020-11-17
M. Eric Irrgang
Separate the testutils module.
tree
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commitdiff
2020-11-13
M. Eric Irrgang
Provide a catch-all target for library modules.
tree
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commitdiff
2020-11-12
Paul Bauer
Fix thread mpi linking for mdrun only build
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commitdiff
2020-11-12
M. Eric Irrgang
Provide common library headers through new CMake target.
tree
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commitdiff
2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
tree
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commitdiff
2020-11-04
Mark Abraham
Remove logging from hardware detection
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commitdiff
2020-11-04
M. Eric Irrgang
Establish `api/` as the home for installed headers.
tree
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commitdiff
2020-11-03
Gilles Gouaillardet
timing: try to directly retrieve gmx_cycles_calibrate...
tree
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commitdiff
2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
tree
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commitdiff
2020-10-09
Berk Hess
Add MTS support for pull and AWH
tree
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commitdiff
2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
tree
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commitdiff
2020-10-01
Artem Zhmurov
Add missing include into the tests comparison helper
tree
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commitdiff
2020-10-01
Paul Bauer
Break up MPI tests
tree
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commitdiff
2020-09-30
Pascal Merz
Regression-test-style Google tests for FEP
tree
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commitdiff
2020-09-30
Berk Hess
Move computeSlowForces into stepWork
tree
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commitdiff
2020-09-30
Paul Bauer
Update CI on 2020 branch
tree
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commitdiff
2020-09-30
Pascal Merz
Fix #3655
tree
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commitdiff
2020-09-28
Berk Hess
Fix dispersion correction table generation
tree
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commitdiff
2020-09-28
Giovanni Bussi
Fixed incorrect enum
tree
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commitdiff
2020-09-27
Pascal Merz
Compare trajectories to reference data
tree
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commitdiff
2020-09-25
Pascal Merz
Replace FramesToCompare enum by MaxNumFrames
tree
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commitdiff
2020-09-23
Pascal Merz
Implement Berendsen thermostat for modular simulator
tree
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commitdiff
2020-09-23
Mark Abraham
Permit comparison of only first frames
tree
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commitdiff
2020-09-22
Mark Abraham
Split mdrun-test
tree
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commitdiff
2020-09-16
Paul Bauer
Break off some tests from mdrun tests
tree
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commitdiff
2020-09-15
Paul Bauer
Break off some tests from mdrun tests
tree
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commitdiff
2020-09-15
Christian Blau
All coordinates in the density-guided-simulation group...
tree
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commitdiff
2020-09-15
Erik Lindahl
Fix minor warnings noticed by Intel compilers
tree
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commitdiff
2020-09-14
M. Eric Irrgang
Create and use SimulationInput module.
tree
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commitdiff
2020-09-14
Artem Zhmurov
Use common device context header for OpenCL
tree
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commitdiff
2020-09-08
Christian Blau
Allow density-guided simulations to translate structure
tree
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commitdiff
2020-09-08
Pascal Merz
Remove dependency of EnergyData on t_state
tree
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commitdiff
2020-09-07
Artem Zhmurov
Access the device status directly, remove the getter
tree
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commitdiff
2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
tree
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commitdiff
2020-08-04
Erik Lindahl
Simplified uniform GPU selection in CMake
tree
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commitdiff
2020-07-08
Mark Abraham
Fix issues found with clang-tidy
tree
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commitdiff
2020-06-26
ejjordan
Increase BD ulp tolerance to avoid spurious test failures
tree
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commitdiff
2020-06-23
Pascal Merz
Refactor simulator comparison tests
tree
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commitdiff
2020-06-23
Joe Jordan
Remove some headers from install targets
tree
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commitdiff
2020-06-18
Christoph Junghans
cmake: export gmx target
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commitdiff
2020-05-23
Paul Bauer
Modernize convert-tpr
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