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Guard for epsfac equals zero in sc-gapsys.
[alexxy/gromacs.git]
/
api
/
2021-09-23
ejjordan
Remove useless top level nblib force calculator
tree
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commitdiff
2021-09-22
M. Eric Irrgang
Update MPI dependence for `gmxapi` target.
tree
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commitdiff
2021-09-22
ejjordan
Various minor nblib updates
tree
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-09-12
M. Eric Irrgang
Remove MPI_LINKER_FLAGS.
tree
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commitdiff
2021-08-26
Joe Jordan
Add several more listed forces interaction types to...
tree
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commitdiff
2021-08-20
Mark Abraham
Add tests for gmx chi
tree
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commitdiff
2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-08-18
Joe Jordan
Simplify nblib listed forces type tests
tree
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commitdiff
2021-08-17
Joe Jordan
Add Urey-Bradley listed interaction to nblib
tree
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commitdiff
2021-08-17
Andrey Alekseenko
Random cosmetic fixes
tree
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commitdiff
2021-08-16
Joe Jordan
Updates to nblib listed forces kernels
tree
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commitdiff
2021-08-16
Joe Jordan
Rework nblib kernel checks and setup code
tree
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commitdiff
2021-08-12
ejjordan
Nblib doc fixes
tree
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commitdiff
2021-08-03
Mark Abraham
Update bundled GoogleTest to current HEAD
tree
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commitdiff
2021-06-29
Paul Bauer
Merge branch release-2021 into master
tree
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commitdiff
2021-06-29
Andrey Alekseenko
Revert "Enable back floating-point exceptions for SYCL...
tree
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commitdiff
2021-06-28
Joe Jordan
Add nblib virials function with test
tree
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commitdiff
2021-06-28
M. Eric Irrgang
Restore gmxapi._gmxapi.add_mdmodule() Python functionality.
tree
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commitdiff
2021-06-24
Mark Abraham
Update hipSYCL CI container
tree
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commitdiff
2021-06-24
ejjordan
Introduce AngleInteractionType
tree
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commitdiff
2021-06-23
Andrey Alekseenko
Enable back floating-point exceptions for SYCL build
tree
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commitdiff
2021-06-18
Alexey Shvetsov
Allow to build and install nblib and gmxapi without...
tree
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commitdiff
2021-06-17
Mark Abraham
Rework -Weverything
tree
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commitdiff
2021-06-11
Joe Jordan
Add createNbnxmCPU, usage, and test
tree
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commitdiff
2021-06-09
Joe Jordan
Move nbnxm setup responsibility to its own files and...
tree
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commitdiff
2021-06-09
Joe Jordan
Extend nblib listed pbc holder and template kernels
tree
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commitdiff
2021-06-07
ejjordan
Rename some paramters in nblib listed forces
tree
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commitdiff
2021-06-07
Joe Jordan
Miscellaneous updates from nblib
tree
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commitdiff
2021-06-07
Artem Zhmurov
Fix clang-format
tree
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commitdiff
2021-06-06
Joe Jordan
Updates to nblib test infra and tests
tree
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commitdiff
2021-06-04
Mark Abraham
Convert atomInfo to int64_t
tree
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commitdiff
2021-06-03
Mark Abraham
Remove preprocessor usage for atomInfo
tree
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commitdiff
2021-06-03
Dmitry Morozov
Added QM input file name as command-line parameter...
tree
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commitdiff
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
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