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Improve MessageStringCollector
[alexxy/gromacs.git]
/
src
/
gromacs
/
topology
/
2021-11-03
Joe Jordan
Remove unused thole polarization rfac parameter
tree
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commitdiff
2021-10-29
Berk Hess
Reimplement constant acceleration groups
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commitdiff
2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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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
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commitdiff
2021-09-01
Mark Abraham
Use better data structure to implement ResidueType
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commitdiff
2021-08-21
Mark Abraham
Use better data structures in gmx chi
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commitdiff
2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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commitdiff
2021-06-29
Paul Bauer
Merge branch release-2021 into master
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commitdiff
2021-06-29
Dmitry Morozov
Fix leak in copy_t_atoms
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commitdiff
2021-06-08
Mark Abraham
Unite the post-DD-partition update of the local topology
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commitdiff
2021-06-07
Mark Abraham
Add hasPerturbedChargeIn14Interaction to atomInfo bits
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commitdiff
2021-06-07
Mark Abraham
Add unit tests for topology sorting
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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
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commitdiff
2021-04-30
Mark Abraham
Prohibit SETTLE interactions on atoms with perturbed...
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commitdiff
2021-04-20
Joe Jordan
clang-tidy-11 fixes for topology, gpu_utils, and selection
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commitdiff
2021-04-02
Paul Bauer
Replace gmx_mtop_ilistloop_all
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commitdiff
2021-03-23
ejjordan
Forward declare ArrayRef more and inlcude basedefinitio...
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commitdiff
2021-03-19
Paul Bauer
Bulk change to const ref for mtop
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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
2021-02-15
Paul Bauer
Fix clang-tidy-11 for topology module
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commitdiff
2021-02-12
Mark Abraham
Merge branch release-2021 into master
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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
Mark Abraham
Merge branch release-2021
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commitdiff
2021-01-27
Pascal Merz
Remove constant acceleration groups
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commitdiff
2021-01-26
Pascal Merz
Enable grompp to read virtual_site1
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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.
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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
2020-11-20
M. Eric Irrgang
Create CMake targets for each of the modules.
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commitdiff
2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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commitdiff
2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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commitdiff
2020-09-25
Berk Hess
Fix grompp group handling with frozen system
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commitdiff
2020-09-02
Berk Hess
Enable splitting of listed interaction calculation
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commitdiff
2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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commitdiff
2020-08-13
Berk Hess
Add new FEP perturbation check functions
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commitdiff
2020-08-07
Christian Blau
Fixed the mis-fix
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commitdiff
2020-07-15
Alexey Shvetsov
Allow to compile template with gmx-lagacyapi enabled
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commitdiff
2020-07-07
Christian Blau
Move finalising routine into mtop
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commitdiff
2020-07-01
Roland Schulz
Simplify Iterators
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commitdiff
2020-06-24
Berk Hess
Add class ListedForces
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commitdiff
2020-06-23
Berk Hess
Add virtual site with one constructing atom
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commitdiff
2020-06-05
Paul Bauer
Use moltype directly for obtaining residueAtomRanges
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commitdiff
2020-06-02
Paul Bauer
Add function to get residue start and end
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commitdiff
2020-05-29
Paul Bauer
Add test for InteractionList
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commitdiff
2020-05-24
Paul Bauer
Add conversion from new to legacy symtab
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commitdiff
2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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commitdiff
2020-04-30
M. Eric Irrgang
Update header sorting.
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commitdiff
2020-04-30
M. Eric Irrgang
Require C++17 standard and STL features.
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commitdiff
2020-04-25
Roland Schulz
Fix MSVC 2019 warnings
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commitdiff
2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt4
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commitdiff
2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt1
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commitdiff
2020-03-06
Mark Abraham
Simplify compiling GPU code for tests
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commitdiff
2020-03-05
Berk Hess
Add InteractionDefinitions
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commitdiff
2020-03-04
Paul Bauer
Merge branch release-2020 into master
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commitdiff
2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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commitdiff
2020-02-05
Artem Zhmurov
Move non-bonded initialization out of the forcerec
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commitdiff
2020-02-01
Artem Zhmurov
Merge "Merge branch origin/release-2020 into master"
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commitdiff
2020-01-29
Paul Bauer
Add replacement for symbol table
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commitdiff
2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
tree
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commitdiff
2020-01-17
Berk Hess
Add check for shells and GPU update
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commitdiff
2020-01-10
Paul Bauer
Fix compiler warnings on windows
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commitdiff
2020-01-09
Mark Abraham
Split lines with many copyright years
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commitdiff
2020-01-08
Roland Schulz
Merge release-2019 into release-2020
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commitdiff
2020-01-07
Paul Bauer
Merge branch origin/release-2020 into master
tree
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commitdiff
2020-01-07
Paul Bauer
Merge commit d30f2cb6 from release-2020 into master
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commitdiff
2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
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commitdiff
2019-12-22
Berk Hess
Move nr_nonperturbed out of t_ilist
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commitdiff
2019-12-19
Berk Hess
Expand ListOfLists pushBack() functionality
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commitdiff
2019-12-19
Berk Hess
Remove exclusions from t_topology
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commitdiff
2019-12-16
Berk Hess
Use ListOfLists in gmx_mtop_t and gmx_localtop_t
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commitdiff
2019-12-12
Mark Abraham
Merge "Merge branch 'origin/release-2020' into master"
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commitdiff
2019-12-12
Paul Bauer
Merge branch 'origin/release-2020' into master
tree
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commitdiff
2019-12-06
Mark Abraham
Provide more feedback when listed forces tests fail
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commitdiff
2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
tree
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commitdiff
2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
tree
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commitdiff
2019-11-07
Paul Bauer
Apply clang-format to source tree
tree
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commitdiff
2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
tree
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commitdiff
2019-10-24
Berk Hess
Add gmx_mtop_interaction_count()
tree
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commitdiff
2019-10-01
Berk Hess
Completely remove charge groups
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commitdiff
2019-09-27
Berk Hess
Extract gmx::Range
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commitdiff
2019-09-25
Szilárd Páll
Merge remote-tracking branch 'origin/release-2019'
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commitdiff
2019-09-24
Paul Bauer
Merge branch release-2019 into master
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commitdiff
2019-09-22
Berk Hess
Remove cgs_gl from gmx_domdec_comm_t
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commitdiff
2019-09-16
Berk Hess
Add virtual site type 2FD
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commitdiff
2019-09-13
Christoph Junghans
cmake: add option to install legacy headers
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commitdiff
2019-09-06
Christian Blau
Adding energy output field for density fitting
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commitdiff
2019-08-26
Paul Bauer
Remove installed headers from CMake
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commitdiff
2019-08-23
Mark Abraham
Update clang-tidy to clang version 8
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commitdiff
2019-08-22
Mark Abraham
Merge branch release-2019
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commitdiff
2019-08-01
Mark Abraham
Manage compiler flags and some include options per...
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commitdiff
2019-08-01
Paul Bauer
Merge release-2019 into master
tree
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commitdiff
2019-07-05
Mark Abraham
Improve tests of index block construction
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commitdiff
2019-06-18
Paul Bauer
Fix gmx dump
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commitdiff
2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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commitdiff
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