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Add second LINCS atom update task
[alexxy/gromacs.git]
/
src
/
gromacs
/
utility
/
2021-10-29
Mark Abraham
Generalize constraints on MPI rank counts for tests
tree
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commitdiff
2021-10-27
Berk Hess
Add Oliver Fleetwood as a contributor
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commitdiff
2021-10-27
Joe Jordan
Throw on failure in gmx_file_rename
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commitdiff
2021-10-26
Mark Abraham
Remove/replace many mentions of Jenkins
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commitdiff
2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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commitdiff
2021-10-10
M. Eric Irrgang
Satisfy nblib dependencies with updated library targets.
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commitdiff
2021-09-28
Dmitry Morozov
Implementation of QMMM, QMMMSimulationParameterSetup...
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commitdiff
2021-09-21
Andrey Alekseenko
Fix compilation with oneAPI 2021.2 and earlier
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commitdiff
2021-09-16
Andrey Alekseenko
Add SYCL compiler and MKL versions
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-09-13
Mark Abraham
Fix issues from downstream patches and suppressions
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commitdiff
2021-09-08
Gaurav Garg
Redesign GPU FFT abstraction
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commitdiff
2021-09-07
Mark Abraham
Replace ResidueTypeMap with std::unordered_map
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commitdiff
2021-08-26
Andrey Alekseenko
Add missing Doxygen for SYCL functions and some others
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commitdiff
2021-08-26
Dmitry Morozov
Added toUpperCase and toLowerCase transformations of...
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commitdiff
2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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commitdiff
2021-08-17
Andrey Alekseenko
Random cosmetic fixes
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commitdiff
2021-08-03
Mark Abraham
Update bundled GoogleTest to current HEAD
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commitdiff
2021-06-30
Mark Abraham
Test with newer compilers in CI
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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
Andrey Alekseenko
Add SYCL-related information to the mdrun version header
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commitdiff
2021-06-07
Dmitry Morozov
Added EnergyOutputRequestChecker notification for MDModules
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commitdiff
2021-06-03
Dmitry Morozov
Added QM input file name as command-line parameter...
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commitdiff
2021-06-02
Dmitry Morozov
Add notifications for MDModules that will be used in...
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commitdiff
2021-05-27
Berk Hess
Add AWH references
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commitdiff
2021-05-20
Paul Bauer
Disable ArrayRefDeathTests when building without assertions
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commitdiff
2021-05-19
Paul Bauer
Add nullptr check in ArrayRef from array construction
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commitdiff
2021-05-15
Paul Bauer
Use InheritParentConfig: true in clang-tidy files
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commitdiff
2021-05-13
Artem Zhmurov
Add appendIf(..) method and tests for MessageStringColl...
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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
2021-05-04
Eliane Briand
Respect umask when creating temporary file
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commitdiff
2021-05-03
Artem Zhmurov
Fix copyright year
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commitdiff
2021-05-03
Mark Abraham
Respect umask when creating temporary file
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commitdiff
2021-04-22
Paul Bauer
Fix build with gcc-11
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commitdiff
2021-04-21
Mark Abraham
Fix doxygen for MessageStringCollector
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commitdiff
2021-04-20
Joe Jordan
clang-tidy-11 fixes for utils
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commitdiff
2021-04-19
Alan Gray
Add Gaurav to list of contributors
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commitdiff
2021-04-17
Philip Loche
Removed a duplicated quote
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commitdiff
2021-04-17
Mark Abraham
Rename files to follow style
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commitdiff
2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
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commitdiff
2021-03-31
Mark Abraham
Make EnumerationArray::size() not static
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commitdiff
2021-03-27
Mark Abraham
Update developer guide on error handling
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commitdiff
2021-03-23
ejjordan
Forward declare ArrayRef more and inlcude basedefinitio...
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commitdiff
2021-03-23
Gaurav Garg
Detect CUDA-aware support in underlying MPI implementation
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commitdiff
2021-03-15
Paul Bauer
Add another cool quote.
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commitdiff
2021-03-15
Artem Zhmurov
Add a cool quote from Elvis Presley's song
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commitdiff
2021-03-08
Mark Abraham
Revert "Use std::aligned_alloc"
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commitdiff
2021-03-05
Mark Abraham
Introduce StringToEnumValue
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commitdiff
2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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commitdiff
2021-03-02
Mark Abraham
Use std::aligned_alloc
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commitdiff
2021-02-26
Mark Abraham
Deprecate gmx::Any
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commitdiff
2021-02-22
Mark Abraham
Fix code so clang-tidy no longer complains
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commitdiff
2021-02-22
Paul Bauer
Refactor md_enums
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commitdiff
2021-02-12
Mark Abraham
Merge branch release-2021 into master
tree
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commitdiff
2021-02-09
Pascal Merz
Make temperature and pressure coupling enums enum classes
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commitdiff
2021-02-09
Andrey Alekseenko
dispatchTemplatedFunction: dispatch by bool
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commitdiff
2021-02-08
Paul Bauer
Removed "math.h" included from clang-tidy
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commitdiff
2021-02-05
Paul Bauer
Clang-tidy-11 fixes for utility
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commitdiff
2021-02-05
Paul Bauer
Fix clang-tidy-11 for domdec and utility
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commitdiff
2021-02-03
Mark Abraham
Remove support for Intel classic compiler
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commitdiff
2021-02-01
Mark Abraham
Remove x86 MIC support
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commitdiff
2021-02-01
Mark Abraham
Replace gmx::Mutex with std::mutex
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commitdiff
2021-02-01
Paul Bauer
Fix clang-tidy
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commitdiff
2021-01-29
Hubert Santuz
Allow MdModules to access the topology during simulatio...
tree
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commitdiff
2021-01-29
Mark Abraham
Remove PrivateImplPointer in favour of std::unique_ptr
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commitdiff
2021-01-29
Dmitry Morozov
Added functionality that allows MdModules to disable...
tree
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commitdiff
2021-01-29
Mark Abraham
Merge branch release-2021
tree
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commitdiff
2021-01-20
Mark Abraham
Describe the configured precision correctly for mdrun
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commitdiff
2021-01-19
Szilárd Páll
Add G. Gouaillardet to the list of contributors
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commitdiff
2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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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.
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commitdiff
2020-12-09
Mark Abraham
Fix compilation and tests with icc 19.1.2
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commitdiff
2020-12-09
Pascal Merz
Fix dump of checkpoint files
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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commitdiff
2020-11-23
Paul Bauer
Fixes for Intel and container build fixes
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commitdiff
2020-11-23
Artem Zhmurov
Remove coolquote that sounds offensive without context
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commitdiff
2020-11-20
M. Eric Irrgang
Create CMake targets for each of the modules.
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
2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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
2020-10-28
Andrey Alekseenko
Make dispatchTemplatedFunction compatible with MSVC
tree
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commitdiff
2020-10-28
Andrey Alekseenko
Add dispatchTemplatedFunction
tree
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commitdiff
2020-10-23
Mark Abraham
Merge branch release-2021
tree
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commitdiff
2020-10-22
Artem Zhmurov
Use and properly initialize PRNG when hardware random...
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commitdiff
2020-10-22
Artem Zhmurov
Fix formatting of the authors list
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commitdiff
2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
tree
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commitdiff
2020-10-19
Andrey Alekseenko
Fix random doxygen warnings and typos
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commitdiff
2020-10-19
Erik Lindahl
New Twitter-based quote
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commitdiff
2020-10-12
Artem Zhmurov
Fix the seeding of PRNG when it is used instead of RG
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commitdiff
2020-10-09
Artem Zhmurov
Cool quote picking can freeze when hardware random...
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commitdiff
2020-10-08
Artem Zhmurov
Add Andrey Alekseenko to the list of authors
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commitdiff
2020-10-07
Erik Lindahl
New release, new quotes!
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commitdiff
2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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commitdiff
2020-09-30
Paul Bauer
Update CI on 2020 branch
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commitdiff
2020-09-29
Paul Bauer
Fix doxygen warnings
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commitdiff
2020-09-29
Artem Zhmurov
Don't use fah_fsync
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commitdiff
2020-09-28
Giovanni Bussi
Fixed incorrect enum
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