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Remove gmx custom fixed int (e.g. gmx_int64_t) types
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxpreprocess
/
grompp.cpp
2018-08-08
Roland Schulz
Remove gmx custom fixed int (e.g. gmx_int64_t) types
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2018-07-17
Joe Jordan
change gmx_bool to bool in gmxpreprocess
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2018-07-04
Roland Schulz
Merge release-2018 into master
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2018-07-01
Roland Schulz
clang-tidy: readability-non-const-parameter (2/2)
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2018-06-29
Roland Schulz
clang-tidy: misc-suspicious-missing-comma
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2018-06-29
Roland Schulz
clang-tidy: add modernize nullptr & emplace
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2018-06-06
Berk Hess
Clean up make_at2con
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2018-06-05
Mark Abraham
Separate flexible constraint counting
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2018-05-24
Berk Hess
Fix grompp bug with blocks of same molecules
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2018-05-03
Mark Abraham
Merge branch release-2018
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2018-04-16
Berk Hess
Move natoms_mol out of gmx_molblock_t
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2018-04-13
Mark Abraham
Merge branch release-2018
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2018-04-13
Mark Abraham
Clean up constraints code
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2018-04-09
Berk Hess
Convert gmx_molblock_t to C++
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2018-04-03
Berk Hess
Convert gmx_mtop_t to C++
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2018-04-03
Mark Abraham
Merge "Merge branch release-2018"
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2018-03-29
Berk Hess
Move file opening out of init_pull()
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2018-03-28
Mark Abraham
Free more memory in grompp and mdrun
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2018-03-28
Mark Abraham
Merge branch release-2018
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2018-03-20
Mark Abraham
Merge branch release-2016 into release-2018
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2018-03-06
Mark Abraham
Merge branch release-2018
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2018-02-27
Aleksei Iupinov
Merge branch 'release-2018'
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2018-02-16
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-16
Mark Abraham
Merge branch release-2018 into master
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2018-02-14
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-09
Mark Abraham
Merge branch release-2018
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2018-02-08
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-08
Aleksei Iupinov
Merge branch 'release-2018' into master
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2018-01-23
Mark Abraham
Remove support for implicit solvation
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2018-01-09
Mark Abraham
Merge branch release-2016 into release-2018
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2018-01-04
Mark Abraham
Merge branch release-2018
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2018-01-02
Erik Lindahl
Document required position restraint files
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2017-12-22
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-21
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-12-20
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-17
Roland Schulz
Merge branch release-2018
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2017-12-14
Paul Bauer
Remove PBC before generating TPR with group scheme
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2017-12-12
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-11
Berk Hess
Add grompp note for PR pcouple + position restraints
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2017-12-04
Mark Abraham
Merge branch release-2016 into release-2018
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2017-11-19
Viveca Lindahl
Add AWH biasing module + tests
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2017-11-16
Berk Hess
Also print 1x1 pair-list setup to log
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2017-11-02
Mark Abraham
Merge branch release-2016
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2017-10-20
Mark Abraham
Merge branch release-2016
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2017-10-16
Mark Abraham
Merge branch release-2016
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2017-10-05
Szilárd Páll
Refactor scaled box handling for PME/Ewald
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2017-09-17
Mark Abraham
Merge branch release-2016
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2017-09-12
Mark Abraham
Merge branch release-2016
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2017-09-12
Szilárd Páll
Merge branch 'release-2016'
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2017-09-03
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-08-29
Roland Schulz
Enable missing declarations warning
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2017-08-22
Mark Abraham
Merge branch release-2016
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2017-08-16
Berk Hess
Add dynamic pair-list pruning framework
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2017-08-15
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-07-19
David van der Spoel
Removed unnecessary static declarations for command...
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2017-06-28
Mark Abraham
Merge branch release-2016
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2017-06-27
Roland Schulz
Merge branch release-2016
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2017-05-29
Teemu Murtola
Remove pbcutil <-> mdtypes cyclic dependency
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2017-05-09
Mark Abraham
Merge branch release-2016
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2017-05-09
Mark Abraham
Cleaned up memory usage in gmx traj and trjconv
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2017-03-31
Mark Abraham
Merge branch release-2016
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2017-03-18
Gerrit Code Review
Merge "Merge branch release-2016"
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2017-03-14
Mark Abraham
Merge branch release-2016
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2017-03-14
Berk Hess
Make grompp -r obligatory with posres
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2017-03-13
Mark Abraham
Modernize read_inpfile
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2017-03-13
Mark Abraham
Tests for grompp -f -po
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2017-02-27
Teemu Murtola
Decouple t_inputrec from MDModules
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2017-02-15
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-02-09
Mark Abraham
Improved state_change_natoms and used it more
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2017-02-08
Gerrit Code Review
Merge "Merge branch release-2016"
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2017-02-08
Mark Abraham
Give MDModules responsibility for option handling
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2017-02-07
Mark Abraham
Merge branch release-2016
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2017-02-07
Berk Hess
Add mdp option check with decoupled modes
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2017-02-05
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-02-02
David van der Spoel
Only print all dangling atoms with grompp -v
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2017-01-31
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-01-23
Mark Abraham
Stopped header files including state.h
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2017-01-21
Mark Abraham
Removed init_state
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2017-01-19
Berk Hess
Fix PME order and grid size checks
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2017-01-14
Mark Abraham
Merge branch release-2016
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2017-01-11
Roland Schulz
Tidy: modernize-use-nullptr
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2017-01-03
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-12-20
Mark Abraham
Merge branch release-2016
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2016-12-12
Teemu Murtola
Merge branch release-2016
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2016-12-07
Mark Abraham
Merge branch release-2016
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2016-10-31
Mark Abraham
Merge branch release-2016
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diff to current
2016-10-31
Mark Abraham
Merge branch release-2016
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2016-10-15
Teemu Murtola
Fix most memory leaks recently introduced
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2016-10-11
Berk Hess
Speed up mtop_util atom lookup
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2016-10-09
Mark Abraham
Merge branch release-2016
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2016-10-03
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-09-29
Berk Hess
Use std::vector in t_state
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2016-09-16
Berk Hess
Merge branch release-2016
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2016-09-12
Teemu Murtola
Fix various memory leaks
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diff to current
2016-09-08
Mark Abraham
Merge branch release-5-1 into release-2016
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commitdiff
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diff to current
2016-09-04
Berk Hess
Merge branch release-2016
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commitdiff
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diff to current
2016-09-02
Berk Hess
Merge branch release-5-1 into release-2016
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commitdiff
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2016-08-24
Berk Hess
Merge branch release-5-1 into release-2016
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commitdiff
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diff to current
2016-08-15
Mark Abraham
Merge branch release-2016
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commitdiff
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diff to current
2016-07-29
Mark Abraham
Merge branch release-5-1 into release-2016
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