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Improve libstd++ handling
[alexxy/gromacs.git]
/
src
/
2019-02-18
David van der Spoel
Precision fix for rescbt code.
tree
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commitdiff
2019-02-17
Szilárd Páll
Improve GPU target compatibility error message
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commitdiff
2019-02-17
Berk Hess
Use enum class for nbnxm locality
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commitdiff
2019-02-17
Berk Hess
Extract nbnxm grid.h and pairlistwork.h
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commitdiff
2019-02-17
Berk Hess
Fix compiler warnings
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commitdiff
2019-02-17
Berk Hess
Move nbnxm details from sim_util.cpp to module
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commitdiff
2019-02-16
Berk Hess
Move nbnxn files to nbnxm directory
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commitdiff
2019-02-16
David van der Spoel
Tests of restrained listed potentials.
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commitdiff
2019-02-15
Paul Bauer
Fix memory leaks in editconf
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commitdiff
2019-02-15
Szilárd Páll
Extend GpuEventSynchronizer to allow on-device sync
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commitdiff
2019-02-15
Paul Bauer
Fix memory issues in preprocess
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commitdiff
2019-02-15
Paul Bauer
Refactor vsite topology
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commitdiff
2019-02-13
Szilárd Páll
Minor refactoring in mdrunnner
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commitdiff
2019-02-13
Paul Bauer
Refactor rtp renaming
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commitdiff
2019-02-13
Mark Abraham
Make EnergyOutput wrapper class
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commitdiff
2019-02-13
Mark Abraham
Reduce coupling to paddedvector.h
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commitdiff
2019-02-12
Szilárd Páll
Minor refactor of gpuid / task mapping parsing
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commitdiff
2019-02-12
Mark Abraham
Quiet clang warning
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commitdiff
2019-02-12
Paul Bauer
Refactor special bonds
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commitdiff
2019-02-12
Paul Bauer
Refactor t_rbonded and t_rbondeds
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commitdiff
2019-02-12
Paul Bauer
Refactor t_restp
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commitdiff
2019-02-12
Christian Blau
3x3 matrices
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commitdiff
2019-02-12
Mark Abraham
Remove gmx::Regex
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commitdiff
2019-02-11
David van der Spoel
Remove buggy debug output.
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commitdiff
2019-02-11
David van der Spoel
Tests for polarization functions.
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commitdiff
2019-02-11
Christian Blau
view on MultiDimArray
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commitdiff
2019-02-11
Paul Bauer
Refactor t_hack to MoleculePatches
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commitdiff
2019-02-11
Roland Schulz
Remove EmptyArrayRef
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commitdiff
2019-02-11
Paul Bauer
Fix bug in residue type reading
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commitdiff
2019-02-09
Kevin Boyd
Use more vector in selection index groups structs
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commitdiff
2019-02-08
David van der Spoel
Further increase of tolerance for angles.
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commitdiff
2019-02-08
David van der Spoel
Increased tolerance for angle functions.
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commitdiff
2019-02-08
Mark Abraham
Fix Intel compiler warning
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commitdiff
2019-02-08
David van der Spoel
Increase tolerance in Angle test.
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commitdiff
2019-02-08
Mark Abraham
Remove copy_energy from energy-writing steps
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commitdiff
2019-02-08
Mark Abraham
Reform energy output tests
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commitdiff
2019-02-08
Roland Schulz
Fix sign warning
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commitdiff
2019-02-08
David van der Spoel
Tests for listed force potentials.
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commitdiff
2019-02-07
Christian Blau
mdspan - add bracket operator slicing
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commitdiff
2019-02-07
Roland Schulz
Revert size to be unsigned for ArrayRef
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commitdiff
2019-02-07
Roland Schulz
Add ssize and remove static_casts
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commitdiff
2019-02-06
Thomas Ullmann
added a unit test for make_ndx to check generation...
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commitdiff
2019-02-06
Paul Bauer
Refactor t_hackblock
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commitdiff
2019-02-05
Thomas Ullmann
Fix bug in generating default protein index groups
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commitdiff
2019-02-04
Mark Abraham
Remove SIMD support from group scheme
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commitdiff
2019-02-04
Paul Bauer
Fix segmentation fault in minimize
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commitdiff
2019-02-04
Roland Schulz
Rename all source files from - to _ for consistency.
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commitdiff
2019-02-04
Roland Schulz
Replace compat::make_unique with std::make_unique
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commitdiff
2019-02-04
Christian Blau
mdspan - free begin and end functions
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commitdiff
2019-02-04
Christian Blau
multidimensional array - bugfix swap
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commitdiff
2019-02-02
Roland Schulz
Renamed listed-forces to listed_forces
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commitdiff
2019-01-31
Roland Schulz
Fix clfft build
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commitdiff
2019-01-30
Roland Schulz
Change all C to C++ outside of TNG
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commitdiff
2019-01-28
Roland Schulz
Resolve C++14 TODOs
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commitdiff
2019-01-26
David van der Spoel
Fixed some typos in comments.
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commitdiff
2019-01-26
Roland Schulz
Fix clang warning
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commitdiff
2019-01-26
Roland Schulz
Fix misc clang warnings
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commitdiff
2019-01-25
Roland Schulz
Require C++14
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commitdiff
2019-01-25
Mark Abraham
Unify regex implementation
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commitdiff
2019-01-25
Berk Hess
Fix LINCS bug from recent commit 211039fc
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commitdiff
2019-01-25
Mark Abraham
Bump required gcc compiler to 5.1
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commitdiff
2019-01-25
Mark Abraham
Use native cmake C++11 support
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commitdiff
2019-01-24
Christian Blau
Remove extra semicolons causing clang warnings.
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commitdiff
2019-01-23
Paul Bauer
Fix bug introduced in 9c2eb03b
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commitdiff
2019-01-23
Roland Schulz
Merge release-2019 into master
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commitdiff
2019-01-23
Roland Schulz
Merge release-2018 into release-2019
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commitdiff
2019-01-23
Roland Schulz
Rename gmx Variant to Any
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commitdiff
2019-01-23
Christian Blau
Multidimensional data in canonical layout.
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commitdiff
2019-01-23
Berk Hess
Fix error with 2D/3D DLB
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commitdiff
2019-01-23
Paul Bauer
Introduce string comparison function
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commitdiff
2019-01-23
Roland Schulz
Turn SystemAtomIterator into proper iterator
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commitdiff
2019-01-23
Paul Bauer
Move QMMM charge setting to grompp
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commitdiff
2019-01-22
Berk Hess
Add utility method to NbnxnPairlistGpu
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commitdiff
2019-01-22
Berk Hess
Remove now usused GPU alloc/free functions
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commitdiff
2019-01-22
Berk Hess
Convert NbnxnPairlistGpu to C++
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commitdiff
2019-01-22
Mark Abraham
Remove init_md and improve init_em
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commitdiff
2019-01-21
Mark Abraham
Clean up initialize_lambdas
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commitdiff
2019-01-21
Mark Abraham
Fix trjconv -ndec
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commitdiff
2019-01-21
Kevin Boyd
Convert gmx_update_t to C++
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commitdiff
2019-01-21
Berk Hess
Convert nbnxn_atomdata_t to C++
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commitdiff
2019-01-21
Paul Bauer
Refactor ResidueTypes
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commitdiff
2019-01-18
Mark Abraham
Disabled internal clFFT when using MSVC with OpenCL
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commitdiff
2019-01-18
Kevin Boyd
Add tests for gmx mindist
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commitdiff
2019-01-18
Paul Bauer
Change one gmx_mtop_t atom loop to C++
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commitdiff
2019-01-18
Kevin Boyd
Move non-analysis tools from gmxana to gmxpreprocess
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commitdiff
2019-01-17
Paul Bauer
Change ResidueTypes to class
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commitdiff
2019-01-17
David van der Spoel
Allow multiple coordinate sets in listed_forces test.
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commitdiff
2019-01-17
David van der Spoel
Moved one regressiontest to core gromacs.
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commitdiff
2019-01-16
Paul Bauer
Fix memory leak in solvate
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commitdiff
2019-01-16
Mark Abraham
Remove several unnecessary things
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commitdiff
2019-01-16
Berk Hess
Rename HostVector to PaddedHostVector
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commitdiff
2019-01-15
Mark Abraham
Reverted standard ExternalProject for FFTW download
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commitdiff
2019-01-15
Roland Schulz
Require cmake 3.9.6
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commitdiff
2019-01-15
Paul Bauer
Remove raw pointers in index handling
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commitdiff
2019-01-15
Kevin Boyd
Fix tiny leak in pleasecite.cpp
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commitdiff
2019-01-14
Mark Abraham
Improve portability of PME on GPU code
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commitdiff
2019-01-14
Kevin Boyd
Partial conversion of gmx msd to std::vector
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commitdiff
2019-01-14
Mark Abraham
Migrate TPI testing to Verlet scheme
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commitdiff
2019-01-14
Paul Bauer
Refactor AtomProperties into C++
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commitdiff
2019-01-14
David van der Spoel
MSD tests for the -mol option.
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commitdiff
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