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SYCL: Avoid using no_init read accessor in rocFFT
[alexxy/gromacs.git]
/
src
/
gromacs
/
fileio
/
2021-11-03
Joe Jordan
Remove unused thole polarization rfac parameter
tree
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commitdiff
2021-11-01
Eliane Briand
Add DSSP v4 support to do_dssp
tree
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commitdiff
2021-10-29
Magnus Lundborg
Allow TNG to TNG file conversion without time per frame...
tree
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commitdiff
2021-10-29
Berk Hess
Reimplement constant acceleration groups
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
Rename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ.
tree
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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
Introduce explicit parameters for gapsys-sc.
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commitdiff
2021-10-05
Sebastian Kehl
Add gapsys softcore function.
tree
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commitdiff
2021-09-22
Pascal Merz
Introduce expanded ensemble in modular simulator
tree
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commitdiff
2021-09-17
Andrey Alekseenko
Fix Clang warnings for built-in XDR libraries
tree
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-09-07
Mark Abraham
Replace ResidueTypeMap with std::unordered_map
tree
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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
2021-08-20
Mark Abraham
Add tests for gmx chi
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commitdiff
2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-08-11
Andrey Alekseenko
Fix few issues with open-source Intel LLVM (Clang 13)
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
2021-06-17
Mark Abraham
Rework -Weverything
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commitdiff
2021-06-07
Paul Bauer
Use enum class for checkpoint version
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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
2021-05-15
Paul Bauer
Use InheritParentConfig: true in clang-tidy files
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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
tree
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commitdiff
2021-04-26
Paul Bauer
Fix MSVC build
tree
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commitdiff
2021-04-23
Artem Zhmurov
Apply clang-11 fixes for fileio
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
Joe Jordan
Vectors in history_t
tree
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commitdiff
2021-04-19
Artem Zhmurov
Make Compartment, Channel, ChannelHistory and Domaint...
tree
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commitdiff
2021-04-19
Artem Zhmurov
Make XDR type into enum class
tree
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commitdiff
2021-04-17
Mark Abraham
Rename files to follow style
tree
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commitdiff
2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
tree
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commitdiff
2021-04-02
Paul Bauer
Replace gmx_mtop_ilistloop_all
tree
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commitdiff
2021-03-31
Mark Abraham
Make EnumerationArray::size() not static
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commitdiff
2021-03-30
Berk Hess
Add coordIndex to t_pull_coord
tree
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commitdiff
2021-03-23
Paul Bauer
Prevent creating string from nullptr in plugin loading
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
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
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
2021-03-05
Mark Abraham
Fix clang-format and naming of static variable
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
2021-03-04
Paul Bauer
Modernize AWH enumerations
tree
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commitdiff
2021-03-02
Paul Bauer
Modernize atom enums
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commitdiff
2021-03-01
Mark Abraham
Various fixes for gmx xpm2ps
tree
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commitdiff
2021-02-24
Paul Bauer
Rework state checkpoint enum handling
tree
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commitdiff
2021-02-22
Paul Bauer
Refactor md_enums
tree
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commitdiff
2021-02-12
Mark Abraham
Merge branch release-2021 into master
tree
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commitdiff
2021-02-09
Pascal Merz
Make temperature and pressure coupling enums enum classes
tree
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commitdiff
2021-02-01
Mark Abraham
Replace gmx::Mutex with std::mutex
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
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commitdiff
2021-01-27
Pascal Merz
Remove constant acceleration groups
tree
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commitdiff
2021-01-20
Mark Abraham
Describe the configured precision correctly for mdrun
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commitdiff
2021-01-20
Paul Bauer
Fix TPR handling for older versions.
tree
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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
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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
2020-12-11
Pascal Merz
Fix trx frame reading from modular simulator checkpoint...
tree
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commitdiff
2020-12-09
Pascal Merz
Fix and activate tests for kv-tree checkpoint functions
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commitdiff
2020-12-09
Pascal Merz
Fix dump of checkpoint files
tree
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commitdiff
2020-12-05
Pascal Merz
Clarify checkpoint mismatch error, and enable in release
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
2020-11-20
M. Eric Irrgang
Create CMake targets for each of the 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
Gilles Gouaillardet
options: add the eftCSV OptionFileType
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
2020-10-19
Andrey Alekseenko
Fix random doxygen warnings and typos
tree
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commitdiff
2020-10-13
Joe Jordan
Fix segfault in pull reading
tree
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commitdiff
2020-10-09
Paul Bauer
Remove under the hood editing of pdb files
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
2020-10-05
Paul Bauer
Fix doxygen warnings
tree
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commitdiff
2020-10-02
Joe Jordan
Add tests for setStringEntry
tree
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commitdiff
2020-10-01
Berk Hess
Move computeSlowForces into stepWork
tree
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commitdiff
2020-09-30
Berk Hess
Move computeSlowForces into stepWork
tree
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commitdiff
2020-09-29
Artem Zhmurov
Don't use fah_fsync
tree
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commitdiff
2020-09-16
Pascal Merz
Implement modular checkpointing
tree
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commitdiff
2020-09-10
Berk Hess
Fix memory corruption with strings in grompp
tree
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commitdiff
2020-09-06
Pascal Merz
Prepare legacy checkpoint for modular simulator checkpo...
tree
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commitdiff
2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
tree
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commitdiff
2020-08-13
Christian Blau
Remove superfluous math utility functions
tree
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commitdiff
2020-08-10
Christian Blau
Move density fitting checkpointing into state
tree
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commitdiff
2020-07-31
Mark Abraham
Move code to prepare for multisim class
tree
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commitdiff
2020-07-29
Kevin Boyd
Fix undefined behavior flagged by UBSAN
tree
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commitdiff
2020-07-15
Alexey Shvetsov
Allow to compile template with gmx-lagacyapi enabled
tree
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commitdiff
2020-07-09
Pascal Merz
Divide default communicator from DD communicators
tree
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commitdiff
2020-07-07
Christian Blau
Move finalising routine into mtop
tree
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commitdiff
2020-07-06
Roland Schulz
Modernize STL usage
tree
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commitdiff
2020-06-23
Berk Hess
Add virtual site with one constructing atom
tree
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commitdiff
2020-06-22
Berk Hess
Fix tpxio function type update table
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commitdiff
2020-06-15
Erik Lindahl
Replace trivalue options with plain booleans
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