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Clean up index handing in make_bondeds_zone
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxana
/
2021-11-01
Eliane Briand
Add DSSP v4 support to do_dssp
tree
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commitdiff
2021-10-27
Joe Jordan
Fix norm calculation in gmx_spatial
tree
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commitdiff
2021-10-27
Paul Bauer
Fix link for dssp download
tree
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commitdiff
2021-10-26
Mark Abraham
Minor improvements to gmx wham output
tree
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commitdiff
2021-10-18
Andrey Alekseenko
Merge release-2021 into master
tree
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commitdiff
2021-09-22
Mark Abraham
Remove ResidueTypeMap dependency from gmx chi
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
tree
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commitdiff
2021-09-07
Mark Abraham
Replace ResidueTypeMap with std::unordered_map
tree
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commitdiff
2021-09-01
Mark Abraham
Use better data structure to implement ResidueType
tree
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commitdiff
2021-08-21
Mark Abraham
Use better data structures in gmx chi
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commitdiff
2021-08-20
Mark Abraham
Simplify gmx chi
tree
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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
2021-08-12
Mark Abraham
Fix bugs in gmx chi and gmx angle
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
tree
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commitdiff
2021-06-16
Mark Abraham
Fix reporting of quadrupole moment
tree
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commitdiff
2021-06-15
Mark Abraham
Update interface of gmx_stats_t
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commitdiff
2021-06-01
Paul Bauer
Fix gmx nmr -viol option
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commitdiff
2021-06-01
Eliane Briand
Fix gmx nmr -viol option
tree
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commitdiff
2021-05-15
Paul Bauer
Use InheritParentConfig: true in clang-tidy files
tree
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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
2021-05-05
Paul Bauer
Apply misc clang-tidy-11 fixes
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commitdiff
2021-05-04
Joe Jordan
Apply clang-tidy11 to statistics
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commitdiff
2021-04-23
Artem Zhmurov
Apply clang-11 fixes for fileio
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commitdiff
2021-04-20
ejjordan
Apply clang-tidy11 to gmxana files with no dependencies
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commitdiff
2021-04-19
Artem Zhmurov
Make XDR type into enum class
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commitdiff
2021-04-12
Joe Jordan
Replace defines with constexpr in ishift
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commitdiff
2021-03-31
Berk Hess
Use EnumerationArray for pull isAngleType
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commitdiff
2021-03-31
Paul Bauer
Move cluster methods to its own file
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commitdiff
2021-03-30
Paul Bauer
Fix some include guards in gmx ana
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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
Joe Jordan
Use more arrayref in listed forces sigatures
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commitdiff
2021-03-19
Joe Jordan
Make non bonded energy terms enum class
tree
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commitdiff
2021-03-19
ejjordan
Use const refs in atoms2md signature
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commitdiff
2021-03-16
Kevin Boyd
Migrate gmx msd to the trajectoryanalysis framework
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++
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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
ejjordan
Remove includes from math/utilities that are not needed...
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
2021-03-03
Mark Abraham
Remove PDO reading from gmx wham
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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
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commitdiff
2021-02-23
Paul Bauer
Fix range check bug in gmx covar
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commitdiff
2021-02-22
Paul Bauer
Refactor md_enums
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commitdiff
2021-02-19
ejjordan
Pass restraint data structures to bonded functions
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
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commitdiff
2021-02-09
Artem Zhmurov
Fix clang-format
tree
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commitdiff
2021-02-09
Paul Bauer
Fix range check bug in gmx covar
tree
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commitdiff
2021-02-03
Paul Bauer
Fix issues found by static analyzer
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
Mark Abraham
Merge branch release-2021
tree
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commitdiff
2021-01-26
Mark Abraham
Fix default for xpm2gmx tick-mark spacings
tree
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commitdiff
2021-01-25
Mark Abraham
Log progress from gmx msd better
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
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
2020-11-24
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
2020-11-24
Paul Bauer
Fix gmx h2order -d option
tree
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commitdiff
2020-11-23
Paul Bauer
Fixes for Intel and container build fixes
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commitdiff
2020-11-20
Paul Bauer
Fix missing copyright changes
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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
2020-11-11
Paul Bauer
Fix gmx do_dssp CHARMM support
tree
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commitdiff
2020-11-11
Berk Hess
Update gmx msd documentation
tree
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commitdiff
2020-10-21
Christian Blau
Ensure that gmx covar does not access indices out of...
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
2020-10-16
Mark Abraham
Fixes for clang 11
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
2020-09-16
Sebastian Keller
Reduce transitive dependencies in arrayref.h
tree
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commitdiff
2020-09-10
Christian Blau
Simplify and fix how lambda values are set
tree
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commitdiff
2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
tree
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commitdiff
2020-08-20
Magnus Lundborg
Make it possible to use FEP lambda states as a reaction...
tree
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commitdiff
2020-08-17
Paul Bauer
Fix clang-format
tree
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commitdiff
2020-08-17
Mark Abraham
Support oneAPI in gitlab CI
tree
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commitdiff
2020-07-27
Artem Zhmurov
Fix clang-tidy warning
tree
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commitdiff
2020-07-03
Joe Jordan
Use vector in atoms2md instead of pointer
tree
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commitdiff
2020-06-26
Paul Bauer
Make DSSP default path configurable
tree
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commitdiff
2020-06-26
Paul Bauer
Minor cleanup in gmx bar
tree
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commitdiff
2020-06-24
Berk Hess
Add class ListedForces
tree
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commitdiff
2020-06-12
Paul Bauer
Fix false initialization values in gmx hbond
tree
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commitdiff
2020-06-11
Paul Bauer
Fix false initialization values in gmx hbond
tree
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commitdiff
2020-06-10
Paul Bauer
Proper fix for gmx do_dssp
tree
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commitdiff
2020-06-05
Paul Bauer
Fix segmentation fault when reading energy terms
tree
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commitdiff
2020-05-25
Erik Lindahl
Fix warnings on llvm 11 compilers
tree
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commitdiff
2020-05-19
Paul Bauer
Remove unnecessary includes of arrayref.h
tree
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commitdiff
2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
tree
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commitdiff
2020-04-29
M. Eric Irrgang
Apply more granular CTest time-out policy.
tree
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commitdiff
2020-04-27
Paul Bauer
Fix segmentation fault in do_dssp
tree
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commitdiff
2020-04-25
Roland Schulz
Fix MSVC 2019 warnings
tree
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commitdiff
2020-04-22
Pascal Merz
Make init_dires independent of t_commrec
tree
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commitdiff
2020-04-08
Mark Abraham
Fixes for clang-tidy-9
tree
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commitdiff
2020-04-07
Mark Abraham
Replace EnumOption with EnumerationArrayOption
tree
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commitdiff
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