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Add domainWorkload flags for CPU local force contributions
[alexxy/gromacs.git]
/
api
/
2021-05-24
M. Eric Irrgang
Let installed library options default to BUILD_SHARED_LIBS.
tree
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commitdiff
2021-05-19
Paul Bauer
Add nullptr check in ArrayRef from array construction
tree
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commitdiff
2021-05-11
Mark Abraham
Apply clang-format-11
tree
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commitdiff
2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
tree
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commitdiff
2021-05-05
Paul Bauer
Apply misc clang-tidy-11 fixes
tree
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commitdiff
2021-05-05
Joe Jordan
Pass ArrayRefs to dispatchNonbondedKernel
tree
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commitdiff
2021-04-27
Joe Jordan
Unify constructor of nbnxn_atomdata_t
tree
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commitdiff
2021-04-20
Joe Jordan
Use enum class for gmx_omp_nthreads
tree
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commitdiff
2021-04-14
Paul Bauer
Modernize wallcycle counting
tree
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commitdiff
2021-03-30
kanduri
Turn t_forcerec.shift_vec into an std::vector of gmx...
tree
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commitdiff
2021-03-23
Berk Hess
Add comparison operator to BasicVector
tree
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commitdiff
2021-03-23
ejjordan
Forward declare ArrayRef more and inlcude basedefinitio...
tree
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commitdiff
2021-03-19
Paul Bauer
Bulk change to const ref for mtop
tree
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commitdiff
2021-03-15
Paul Bauer
Move M_PI definition to math/units.h
tree
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commitdiff
2021-03-10
Joe Jordan
Remove param fillLocal, which was always false, from...
tree
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commitdiff
2021-03-09
ejjordan
Move radian-angle conversions to math/utility
tree
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commitdiff
2021-03-09
Joe Jordan
Use constexpr for physical constants and move them...
tree
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commitdiff
2021-03-09
Paul Bauer
Fix missing stdint.h
tree
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commitdiff
2021-03-08
ejjordan
Remove includes from math/utilities that are not needed...
tree
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commitdiff
2021-03-08
Joe Jordan
Correct the dependencies of nblib tests
tree
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commitdiff
2021-03-05
Paul Bauer
Remove physical constant enums
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
2021-03-02
Paul Bauer
Modernize atom enums
tree
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commitdiff
2021-02-22
Paul Bauer
Refactor md_enums
tree
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commitdiff
2021-02-19
Joe Jordan
Rename and add doxygen to reaction field params in...
tree
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commitdiff
2021-02-12
Andrey Alekseenko
Add gmx::isPowerOfTwo function
tree
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commitdiff
2021-02-12
Mark Abraham
Merge branch release-2021 into master
tree
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commitdiff
2021-02-12
Mark Abraham
Improve CUDA codegen flags
tree
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commitdiff
2021-02-11
M. Eric Irrgang
Use GmxManageMPI variables for gmxapi.
tree
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commitdiff
2021-02-11
Pascal Merz
Allow specific diagonostic ignore for GCC only
tree
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commitdiff
2021-02-08
Andrey Alekseenko
Disable FPE for SYCL builds
tree
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commitdiff
2021-02-04
Mark Abraham
Define M_PI when it is not defined
tree
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commitdiff
2021-02-03
Mark Abraham
Remove support for Intel classic compiler
tree
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commitdiff
2021-01-29
Roland Schulz
Use cxx mpi
tree
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commitdiff
2021-01-29
Mark Abraham
Merge branch release-2021
tree
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commitdiff
2021-01-28
Paul Bauer
Fix NB-LIB copyright
tree
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commitdiff
2021-01-28
kanduri
Fix failing listed-forces test
tree
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commitdiff
2021-01-26
Paul Bauer
Add new sample script for listed forces
tree
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commitdiff
2021-01-26
ejjordan
Add necessary dependence of sample test on check-nblib
tree
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commitdiff
2021-01-26
Mark Abraham
Stop installing NB-LIB argon-forces-integration binary
tree
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commitdiff
2021-01-25
Mark Abraham
Use ctest better to run NB-LIB sample code as a test
tree
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commitdiff
2021-01-25
Joe Jordan
Check availability of compile flags at cmake time
tree
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commitdiff
2021-01-25
ejjordan
Rename DefaultAngle to HarmonicAngleType in nblib liste...
tree
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commitdiff
2021-01-20
Paul Bauer
NBLIB: Remove preprocessor macros
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
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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
2020-12-10
Berk Hess
A check for perturbed listed pairs beyond rlist
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
2020-11-24
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
2020-11-22
Christoph Junghans
cmake: add trxio.h to legacy api interface
tree
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commitdiff
2020-11-17
Joe Jordan
Remove some extraneous compiler flags from nblib
tree
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commitdiff
2020-11-16
M. Eric Irrgang
gmxapi versioning updates.
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
M. Eric Irrgang
Provide common library headers through new CMake target.
tree
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commitdiff
2020-11-10
Paul Bauer
Disable failing NB-LIB listed forces tests
tree
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commitdiff
2020-11-10
kanduri
NBLIB: Fix build warning from uninitialized array
tree
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commitdiff
2020-11-09
Joe Jordan
Add backend for nblib listed forces API
tree
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commitdiff
2020-11-09
M. Eric Irrgang
Help clients find dependencies of imported CMake targets.
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
tree
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commitdiff
2020-11-04
Joe Jordan
NBLIB listed forces API update
tree
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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
2020-11-02
ejjordan
Update to nblib non-bonded backend
tree
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commitdiff
2020-11-02
M. Eric Irrgang
Remove an unnecessary transitive dependency of imported...
tree
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commitdiff
2020-10-30
Joe Jordan
Introduce nblib versioning
tree
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commitdiff
2020-10-27
M. Eric Irrgang
Normalize FindMPI hints.
tree
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commitdiff
2020-10-27
M. Eric Irrgang
Clarify behavior of LegacyMdrunOptions.
tree
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commitdiff
2020-10-26
M. Eric Irrgang
Tell gmxapi to look for MPI, when appropriate.
tree
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commitdiff
2020-10-23
Mark Abraham
Merge branch release-2021
tree
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commitdiff
2020-10-21
Paul Bauer
Only build nblib tests when requested
tree
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commitdiff
2020-10-20
M. Eric Irrgang
Update gmxapi version details.
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
2020-10-15
Andrey Alekseenko
Increase tolerances for NBlibTest.SpcMethanolForcesAreC...
tree
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commitdiff
2020-10-12
Gilles Gouaillardet
Fix nblib flags
tree
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commitdiff
2020-10-09
Szilárd Páll
Fix NBLIB CMake error message
tree
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commitdiff
2020-10-09
Andrey Alekseenko
api/nblib/tests/integrator.cpp: Minor changes
tree
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commitdiff
2020-10-08
Andrey Alekseenko
NBlibTest/IntegratorWorks: Initialize x's and v's
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
2020-10-02
M. Eric Irrgang
Let gmxapi installation record the GROMACS library...
tree
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commitdiff
2020-09-30
Joe Jordan
Add nblib sample script
tree
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commitdiff
2020-09-29
ejjordan
Fail gracefully when nblib cannot be built
tree
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commitdiff
2020-09-29
Joe Jordan
Add nblib backend: Part 2 of 2
tree
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commitdiff
2020-09-29
M. Eric Irrgang
Clarifications for ResourceAssignment interface.
tree
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commitdiff
2020-09-29
M. Eric Irrgang
Support ResourceAssignment interface for tMPI library...
tree
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commitdiff
2020-09-29
M. Eric Irrgang
Allow MPI-enabled clients to provide the library commun...
tree
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commitdiff
2020-09-29
M. Eric Irrgang
Use MpiContextManager to provide MPI communicator.
tree
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commitdiff
2020-09-29
M. Eric Irrgang
Relocate MpiContextManager.
tree
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commitdiff
2020-09-29
M. Eric Irrgang
Interface updates allowing client to provide MPI commun...
tree
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commitdiff
2020-09-28
Joe Jordan
Add nblib backend: Part 1 of 2
tree
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commitdiff
2020-09-28
Joe Jordan
Add initial nblib public API
tree
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commitdiff
2020-09-14
M. Eric Irrgang
Create and use SimulationInput module.
tree
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commitdiff
2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
tree
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commitdiff
2020-08-18
M. Eric Irrgang
Allow more granularity for public interfaces in build...
tree
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commitdiff
2020-07-30
M. Eric Irrgang
Move sources for libgmxapi.
tree
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commitdiff
2020-07-29
M. Eric Irrgang
Use GMXAPI CMake option guard for gmxapi target declara...
tree
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commitdiff
2020-07-15
M. Eric Irrgang
Begin moving installed interface to `api/`
tree
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commitdiff