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Disable fastmath with OpenCL on Intel devices
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxpreprocess
/
2021-11-03
Andrey Alekseenko
Fix random typos
tree
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commitdiff
2021-11-03
Joe Jordan
Remove unused thole polarization rfac parameter
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commitdiff
2021-10-29
Berk Hess
Reimplement constant acceleration groups
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commitdiff
2021-10-28
Berk Hess
Document and clean up do_numbering()
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commitdiff
2021-10-27
Oliver Fleetwood
Add preprocessing and integration test for transformati...
tree
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commitdiff
2021-10-18
Andrey Alekseenko
Merge release-2021 into master
tree
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commitdiff
2021-10-05
Sebastian Kehl
Uncapitalize sc-gapsys parameters in input.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Rename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ.
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commitdiff
2021-10-05
Sebastian Kehl
Rename sc-scale-X-gapsys to sc-gapsys-scale-X.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Fix range checks for new parameters.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Introduce explicit parameters for gapsys-sc.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Swap position of sc-function in readir.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Add gapsys softcore function.
tree
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commitdiff
2021-10-04
Berk Hess
Improve transformation coordinate expression checks
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commitdiff
2021-09-29
Eliane Briand
Relax requirement for bonded atom type names
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commitdiff
2021-09-29
Dmitry Morozov
Activate QMMM MDModule
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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
Dmitry Morozov
Implementation of QMMM, QMMMSimulationParameterSetup...
tree
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commitdiff
2021-09-21
Berk Hess
Expanded the GetIrTest behavior to enable efficient...
tree
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-09-14
Mark Abraham
Clang-format
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commitdiff
2021-09-13
Mark Abraham
Fix issues from downstream patches and suppressions
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commitdiff
2021-09-07
Mark Abraham
Replace ResidueTypeMap with std::unordered_map
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commitdiff
2021-09-03
Paul Bauer
Add support for transformation pull coordinates
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commitdiff
2021-09-01
Mark Abraham
Use better data structure to implement ResidueType
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commitdiff
2021-08-30
Berk Hess
Fix grompp note on comm removal with posres
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commitdiff
2021-08-19
Paul Bauer
Fix stale link in warning message.
tree
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commitdiff
2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-08-17
Andrey Alekseenko
Random cosmetic fixes
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commitdiff
2021-08-16
Berk Hess
grompp no longer modifies nstcomm
tree
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commitdiff
2021-08-13
Dmitry Morozov
Fix MSVC error in toppush.cpp
tree
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commitdiff
2021-08-07
Mark Abraham
Avoid expensive atom-type lookups in grompp
tree
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commitdiff
2021-08-05
Mark Abraham
Lift atom type lookup out of inner loops
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commitdiff
2021-08-03
Mark Abraham
Update bundled GoogleTest to current HEAD
tree
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commitdiff
2021-07-30
Mark Abraham
Simplify short-circuit logic in grompp
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commitdiff
2021-07-28
Mark Abraham
Optimize grompp VDW parameter-generation allocations
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commitdiff
2021-07-02
Andrey Alekseenko
Avoid passing a temporary object to emplace_back
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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
2021-06-18
Berk Hess
Speed up grompp LJ parameter generation
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commitdiff
2021-06-17
Mark Abraham
Rework -Weverything
tree
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commitdiff
2021-06-09
Andrey Alekseenko
Remove some unused-but-set variables
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
2021-06-03
Berk Hess
Minor pull code cleanup
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commitdiff
2021-06-02
Dmitry Morozov
Add notifications for MDModules that will be used in...
tree
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commitdiff
2021-05-19
Joe Jordan
Clean up some headers in mdlib
tree
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commitdiff
2021-05-19
ejjordan
Remove forcerec and inputrec from ewald_LRcorrection
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commitdiff
2021-05-15
Paul Bauer
Use InheritParentConfig: true in clang-tidy files
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commitdiff
2021-05-11
Paul Bauer
Add test for single residue chain
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commitdiff
2021-05-11
Mark Abraham
Apply clang-format-11
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commitdiff
2021-05-11
Mark Abraham
Rename pdb2gmx tests
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
2021-05-04
Andrey Alekseenko
Fix GCC-11 warning
tree
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commitdiff
2021-04-30
Mark Abraham
Prohibit SETTLE interactions on atoms with perturbed...
tree
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commitdiff
2021-04-26
Paul Bauer
Fix incorrect handling of single residue chains
tree
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commitdiff
2021-04-23
Andrey Alekseenko
Fix beningn GCC 10.2 Wstringop-truncation warnings
tree
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commitdiff
2021-04-22
Paul Bauer
Fix MSVC build
tree
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commitdiff
2021-04-21
Joe Jordan
clang-tidy-11 fixes for gmxpreprocess
tree
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commitdiff
2021-04-19
Artem Zhmurov
Make .rtp/.tdb bond types into enum class
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commitdiff
2021-04-17
Mark Abraham
Rename files to follow style
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commitdiff
2021-04-16
Paul Bauer
Fix AWH input reading
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commitdiff
2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
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commitdiff
2021-04-02
Paul Bauer
Replace gmx_mtop_ilistloop_all
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commitdiff
2021-04-02
Paul Bauer
Make FileOptionTypes enum class
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commitdiff
2021-03-31
Berk Hess
Use EnumerationArray for pull isAngleType
tree
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commitdiff
2021-03-30
Berk Hess
Add coordIndex to t_pull_coord
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commitdiff
2021-03-25
Berk Hess
Fix grompp position restraint reference check
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commitdiff
2021-03-25
Joe Jordan
Use ArrayRef in signatures of constraints and some...
tree
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commitdiff
2021-03-22
Mark Abraham
Use StringToEnumValueConverter and enumValueToString...
tree
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commitdiff
2021-03-22
Kevin Boyd
Clean up leaks in t_inputrec
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commitdiff
2021-03-19
Paul Bauer
Bulk change to const ref for mtop
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commitdiff
2021-03-19
ejjordan
Use const refs in atoms2md signature
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commitdiff
2021-03-15
Paul Bauer
Move M_PI definition to math/units.h
tree
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commitdiff
2021-03-15
Artem Zhmurov
Fix clang-format in topio.cpp
tree
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commitdiff
2021-03-14
Kevin Boyd
Fix leak in cpp_opts
tree
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commitdiff
2021-03-10
Paul Bauer
Make AWH parameters proper C++
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
2021-03-08
Andrey Alekseenko
Use map to speed up PreprocessingAtomTypes::atomTypeFro...
tree
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commitdiff
2021-03-05
Mark Abraham
Introduce StringToEnumValue
tree
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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
Paul Bauer
Modernize atom enums
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commitdiff
2021-03-02
Paul Bauer
Use optional instead of magic numbers in preprocessing
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commitdiff
2021-02-25
Pascal Merz
Disable cos acceleration for non leap-frog code paths
tree
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commitdiff
2021-02-24
Paul Bauer
Rework state checkpoint enum handling
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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
2021-02-12
Mark Abraham
Improve CUDA codegen flags
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commitdiff
2021-02-11
Pascal Merz
Disable cos acceleration for non leap-frog code paths
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commitdiff
2021-02-09
Pascal Merz
Make temperature and pressure coupling enums enum classes
tree
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commitdiff
2021-02-07
Andrey Alekseenko
Replace custom implementations of GCD with std::gcd
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commitdiff
2021-02-04
Mark Abraham
Fix refactoring issue
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commitdiff
2021-02-03
Mark Abraham
Fix handling of tip4p in pdb2gmx
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commitdiff
2021-02-03
Paul Bauer
Fix issues found by static analyzer
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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
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commitdiff
2021-01-27
Pascal Merz
Remove constant acceleration groups
tree
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commitdiff
2021-01-26
Pascal Merz
Enable grompp to read virtual_site1
tree
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commitdiff
2021-01-21
Mark Abraham
Ensure residue name used by pdb2gmx matches rtp name
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commitdiff
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