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Merge branch release-5-1
2016-05-05
Teemu Murtola
Merge branch release-5-1
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2016-05-05
Teemu Murtola
Make Sphinx build silent for version 1.3+
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2016-05-05
Szilárd Páll
Remove CUDA host compiler consistency checks
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2016-05-05
Erik Lindahl
Fix SIMD detection on AMD AVX CPUs w/o fma (master)
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2016-05-05
Erik Lindahl
Avoid allocating heap memory for tabulated distribution
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2016-05-03
Teemu Murtola
Mark optional input/output files in gmx order
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2016-04-27
Teemu Murtola
Merge "Merge branch release-5-1"
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2016-04-26
Roland Schulz
Fix numerically unstable Gaussian test
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2016-04-15
Roland Schulz
Remove idioms deprecated in C++11
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2016-03-31
Mark Abraham
Add test and improved docs for custom checkSequence
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2016-03-28
Teemu Murtola
More support for release workflow
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2016-03-26
Teemu Murtola
Ignore empty GMXLIB
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2016-03-17
Szilárd Páll
Fixed OpenCL e/fshift clear kernel first invocation
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2016-03-14
Teemu Murtola
Add tests for empty strings in refdata
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2016-03-13
Teemu Murtola
Support replacing solvent in insert-molecules
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2016-01-12
Teemu Murtola
Move flags out of t_trxframe
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2016-01-12
Teemu Murtola
Remove historical times from t_trxframe
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2016-01-10
Teemu Murtola
Support trajectory analysis with any atom subset
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2016-01-10
Teemu Murtola
Support frames with atom subsets in selections
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2016-01-10
Teemu Murtola
Do not warn about missing OpenMP with GMX_GPU=OFF
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2015-12-31
Teemu Murtola
Report used defines in check-source
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2015-12-17
Berk Hess
Removed topology pointers from DD struct
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2015-12-14
Teemu Murtola
Install baseversion.h
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2015-12-12
Teemu Murtola
Move ifunc.* to topology/
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2015-12-09
Teemu Murtola
Split txtdump.*, part 2
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2015-12-03
Teemu Murtola
Move filenm.* to commandline
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2015-11-30
Teemu Murtola
Remove topology -> mdtypes dependency
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2015-11-30
Teemu Murtola
Remove obsolete references to legacyheaders/
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2015-11-30
Teemu Murtola
Merge remaining legacyheaders/types/ to mdtypes/
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2015-11-30
Teemu Murtola
Move ifunc.h to gmxlib
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2015-11-30
Teemu Murtola
Move force_flags.h to mdlib/
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2015-11-30
Teemu Murtola
libgromacs CMake source file management cleanup
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2015-11-30
Teemu Murtola
Move hardware info structs to hardware/
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2015-11-22
Teemu Murtola
Remove correlationfunctions -> mdtypes dependency
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2015-11-21
Teemu Murtola
Use v.data() instead of &v[0] for C interop
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2015-11-15
Mark Abraham
Move responsibility for FFT description string
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2015-11-14
Mark Abraham
Moved all cool stuff to its own file
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2015-11-13
Teemu Murtola
Move gmx_detect_hardware.h to gmxlib/
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2015-11-11
Teemu Murtola
Support inspecting expected error messages in tests
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2015-11-07
Teemu Murtola
Remove misc. copyrite.h functions
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2015-11-07
Teemu Murtola
Move gmx_omp_nthreads.h and gmx_thread_affinity.h to...
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2015-11-06
Teemu Murtola
Move PBC enums to pbc.*
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2015-11-06
Teemu Murtola
Move ns.h and nsgrid.h to mdlib/
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2015-11-05
Mark Abraham
Move DD hashing to domdec module
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2015-11-03
Berk Hess
Removed nbnxn kernel blendv optimization
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2015-11-01
Teemu Murtola
Remove remaining scoped_ptrs
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2015-11-01
Teemu Murtola
Remove more scoped_ptr uses
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2015-10-27
Teemu Murtola
Additional checks for selection input
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2015-10-26
Teemu Murtola
Remove some boost::scoped_ptr uses
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2015-10-24
Teemu Murtola
Change some shared_ptrs back to unique_ptr
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2015-10-14
Teemu Murtola
Make bash completions work with bash --posix
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2015-10-03
Teemu Murtola
Silence Python detection on CMake rerun
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2015-10-03
Teemu Murtola
Merge branch release-5-1 into master
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2015-10-03
Teemu Murtola
Minor cleanup in gmx insert-molecules
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2015-10-03
Teemu Murtola
Use AtomsBuilder in gmx insert-molecules
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2015-10-03
Teemu Murtola
Use more std::vector for solvate/insert-molecules
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2015-10-03
Teemu Murtola
Use std::vector for makeExclusionDistances()
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2015-10-03
Teemu Murtola
Remove SelectionOptionBehavior::useDefaultGroups
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2015-10-02
David van der Spoel
Removed output_env_t, now using gmx_output_env_t *...
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2015-10-01
Teemu Murtola
Move mdoutf and trajectory_writing to mdlib
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2015-09-27
David van der Spoel
Removed types/forcerec.h from typedefs.h
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2015-09-25
Teemu Murtola
More legacyheaders to gmxlib/mdlib
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2015-09-25
Teemu Murtola
Move some headers from legacyheaders to mdlib/gmxlib
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2015-09-25
Teemu Murtola
Remove types/shellfc.h
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2015-09-19
Teemu Murtola
Convert calc_verletbuf.c to C++
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2015-09-18
Teemu Murtola
Remove unused macros.h includes (fix build)
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2015-09-09
Rossen Apostolov
Converted topology to C++.
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2015-09-05
James W. Barnett
Validate strings converted to numbers in mdp files
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2015-07-25
Teemu Murtola
Remove Options::isSet()
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2015-07-25
Teemu Murtola
Add basic grouping to Options
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2015-07-23
Teemu Murtola
Split espresso I/O routines from confio.cpp
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2015-07-22
Teemu Murtola
Split gro I/O routines from confio.cpp
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2015-07-22
Teemu Murtola
Split g96 I/O routines from confio.cpp
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2015-07-22
Teemu Murtola
Move read_tps_conf() to confio.h
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2015-07-22
Teemu Murtola
Add basic tests for reading/writing structure files
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2015-07-20
Teemu Murtola
Merge release-5-0 into release-5-1
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2015-07-10
Teemu Murtola
More gmxfio simplification
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2015-07-09
Teemu Murtola
Fix -deffnm -multi[dir]
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2015-07-04
Teemu Murtola
Fix error wrapping in interactive selection input
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2015-07-04
Teemu Murtola
Tests for interactive selection input
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2015-07-04
Teemu Murtola
Fix copy-paste bug in gmx distance
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2015-07-04
Teemu Murtola
Refactor for testing interactive selection input
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2015-07-04
Teemu Murtola
Remove gmx::File (except for File::exists())
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2015-07-04
Teemu Murtola
Replace direct uses of gmx::File with streams
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2015-07-02
Teemu Murtola
Convert gmxfio to C++
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2015-07-02
Teemu Murtola
Clean up gmxfio includes
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2015-07-02
Teemu Murtola
Reorder code within gmxfio
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2015-07-02
Teemu Murtola
Further gmxfio cleanup related to xdr handling
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2015-06-16
Teemu Murtola
Fix broken links from the old flow chart
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2015-06-12
Teemu Murtola
Improve uncrustify Jenkins builds
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2015-06-09
Teemu Murtola
Add description of relocatable binaries
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2015-06-04
Teemu Murtola
Refactor rst parsing for console output
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2015-06-04
Teemu Murtola
Replace gromacs.7 man page with gmx.1
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2015-06-04
Teemu Murtola
Document current help formatting
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2015-06-04
Teemu Murtola
Basic support for titles within tool help
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2015-05-27
Mark Abraham
Fix warnings from GCC 5
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2015-05-25
Teemu Murtola
Overview docs for analysis nbsearch
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2015-05-22
Teemu Murtola
Allow any order for sections in 'gmx help -export'
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2015-05-22
Teemu Murtola
Merge release-5-0 into master
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2015-05-20
Teemu Murtola
Fix handling of real-valued 'to' selection ranges
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