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alexxy/gromacs.git
2019-02-08
David van der...
Tests for listed force potentials.
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2019-02-07
Christian Blau
mdspan - add bracket operator slicing
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2019-02-07
Roland Schulz
Revert size to be unsigned for ArrayRef
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2019-02-07
Roland Schulz
Add ssize and remove static_casts
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2019-02-06
Thomas Ullmann
added a unit test for make_ndx to check generation...
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2019-02-06
Paul Bauer
Refactor t_hackblock
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2019-02-05
Thomas Ullmann
Fix bug in generating default protein index groups
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2019-02-04
Mark Abraham
Remove SIMD support from group scheme
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2019-02-04
Paul Bauer
Fix segmentation fault in minimize
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2019-02-04
Roland Schulz
Rename all source files from - to _ for consistency.
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2019-02-04
Roland Schulz
Fix cmake policy warning
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2019-02-04
Roland Schulz
Replace compat::make_unique with std::make_unique
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2019-02-04
Christian Blau
mdspan - free begin and end functions
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2019-02-04
Christian Blau
multidimensional array - bugfix swap
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2019-02-02
Roland Schulz
Fix Intel compiler on Windows build
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2019-02-02
Roland Schulz
Renamed listed-forces to listed_forces
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2019-02-02
Roland Schulz
Remove reliance on inconsistent cmake feature testing
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2019-02-02
Roland Schulz
Add recommendation of how to compile with MPI
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2019-01-31
Roland Schulz
Fix clfft build
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2019-01-30
Roland Schulz
Change all C to C++ outside of TNG
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2019-01-29
Roland Schulz
Add cmake C++14 feature check
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2019-01-28
Roland Schulz
Resolve C++14 TODOs
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2019-01-28
Mark Abraham
Bump CUDA requirement to 9.0
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2019-01-26
David van der...
Fixed some typos in comments.
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2019-01-26
Roland Schulz
Fix clang warning
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2019-01-26
Roland Schulz
Fix misc clang warnings
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2019-01-25
Roland Schulz
Require C++14
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2019-01-25
Mark Abraham
Require clang 3.6
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2019-01-25
Mark Abraham
Fix post-submit build
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2019-01-25
Mark Abraham
Unify regex implementation
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2019-01-25
Berk Hess
Fix LINCS bug from recent commit 211039fc
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2019-01-25
Mark Abraham
Bump required gcc compiler to 5.1
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2019-01-25
Mark Abraham
Use native cmake C++11 support
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2019-01-24
Christian Blau
Remove extra semicolons causing clang warnings.
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2019-01-24
Paul Bauer
Change gcov to run on bs-mic
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2019-01-23
Paul Bauer
Fix bug introduced in 9c2eb03b
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2019-01-23
Roland Schulz
Merge release-2019 into master
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2019-01-23
Roland Schulz
Merge release-2018 into release-2019
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2019-01-23
Roland Schulz
Rename gmx Variant to Any
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2019-01-23
Christian Blau
Multidimensional data in canonical layout.
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2019-01-23
Berk Hess
Fix error with 2D/3D DLB
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2019-01-23
Paul Bauer
Introduce string comparison function
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2019-01-23
Roland Schulz
Turn SystemAtomIterator into proper iterator
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2019-01-23
Paul Bauer
Move QMMM charge setting to grompp
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2019-01-22
Berk Hess
Add utility method to NbnxnPairlistGpu
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2019-01-22
Berk Hess
Remove now usused GPU alloc/free functions
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2019-01-22
Berk Hess
Convert NbnxnPairlistGpu to C++
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2019-01-22
Paul Bauer
Prepare for 2018.6
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2019-01-22
Mark Abraham
Remove init_md and improve init_em
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2019-01-22
Paul Bauer
Version 2018.5
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2019-01-22
Christoph Junghans
gmxManageLmfit.cmake: enforce usage of 7.0
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2019-01-21
Mark Abraham
Clean up initialize_lambdas
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2019-01-21
Szilárd Páll
Add CUDA CC 7.5 (Turing) support with nvcc
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2019-01-21
Mark Abraham
Fix trjconv -ndec
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2019-01-21
Kevin Boyd
Convert gmx_update_t to C++
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2019-01-21
Berk Hess
Convert nbnxn_atomdata_t to C++
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2019-01-21
Paul Bauer
Refactor ResidueTypes
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2019-01-18
Mark Abraham
Disabled internal clFFT when using MSVC with OpenCL
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2019-01-18
Mark Abraham
Improve nvcc error reporting
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2019-01-18
Kevin Boyd
Add tests for gmx mindist
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2019-01-18
Paul Bauer
Change one gmx_mtop_t atom loop to C++
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2019-01-18
Kevin Boyd
Move non-analysis tools from gmxana to gmxpreprocess
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2019-01-18
Mark Abraham
Remove ctest section called simple
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2019-01-18
M. Eric Irrgang
Remove .travis.yml Travis-CI config file.
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2019-01-17
Paul Bauer
Change ResidueTypes to class
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2019-01-17
David van der...
Allow multiple coordinate sets in listed_forces test.
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2019-01-17
David van der...
Moved one regressiontest to core gromacs.
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2019-01-16
Mark Abraham
Migrate test configuration off bs_mac
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2019-01-16
Paul Bauer
Fix memory leak in solvate
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2019-01-16
Mark Abraham
Remove several unnecessary things
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2019-01-16
Berk Hess
Rename HostVector to PaddedHostVector
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2019-01-15
Mark Abraham
Reverted standard ExternalProject for FFTW download
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2019-01-15
Roland Schulz
Require cmake 3.9.6
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2019-01-15
Paul Bauer
Remove raw pointers in index handling
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2019-01-15
Kevin Boyd
Fix tiny leak in pleasecite.cpp
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2019-01-14
Mark Abraham
Improve portability of PME on GPU code
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2019-01-14
Mark Abraham
Remove ctest section called kernel
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2019-01-14
Kevin Boyd
Partial conversion of gmx msd to std::vector
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2019-01-14
Mark Abraham
Migrate TPI testing to Verlet scheme
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2019-01-14
Paul Bauer
Refactor AtomProperties into C++
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2019-01-14
David van der...
MSD tests for the -mol option.
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2019-01-13
Teemu Murtola
Use label to select doxygen version
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2019-01-13
Mark Abraham
Improve use of gmxpreprocess headers
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2019-01-13
Kevin Boyd
Fix small leak in constraints
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2019-01-13
Kevin Boyd
Add grompp check for usage of "define" field in mdp
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2019-01-11
Paul Bauer
Make AtomProperties class with Impl
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2019-01-11
Mark Abraham
Use enum class for grompp directives
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2019-01-11
Mark Abraham
Fix typo in release notes
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2019-01-11
Mark Abraham
Add helper functionality for safer enumerations
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2019-01-11
David van der...
Added low-level tests for improper dihedrals.
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2019-01-10
Mark Abraham
Add more checks for division by zero
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2019-01-10
Berk Hess
Split nbnxn_atomdata_init()
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2019-01-10
Berk Hess
Change grid pointers in nbnxn search to references
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2019-01-10
Mark Abraham
Add more checks for division by zero
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2019-01-10
Berk Hess
Split nbnxn_list_work_t and change to C++
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2019-01-10
Paul Bauer
Fix string handling in vmdio
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2019-01-10
Paul Bauer
Add mtop comparison function
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2019-01-10
Berk Hess
Use std::vector in NbnxnPairlistCpu
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2019-01-09
Mark Abraham
Fix eioNames
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2019-01-09
Berk Hess
Fix gcc-8 release warnings in tng_io
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