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Revert "Eliminate mdlib/mdrun.h"
2019-03-06
Mark Abraham
Revert "Eliminate mdlib/mdrun.h"
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2019-03-06
Mark Abraham
Eliminate mdlib/mdrun.h
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2019-03-06
Mark Abraham
Minor modernization in gmx_dump
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2019-03-05
Berk Hess
Turn nbnxn_grid_t into a class
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2019-03-02
Szilárd Páll
Encapsulate force output setup in do_force_*
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2019-03-02
Mark Abraham
Merge branch release-2019
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2019-03-02
Mark Abraham
Remove defunct mdrun options
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2019-02-27
Jukka Maatta
Make OpenCL dummyKernel to require a input parameter
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2019-02-26
Mark Abraham
Add new line to trjconv notice to users
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2019-02-25
Prashanth Kanduri
Moving do_pbc_mtop(...) functions to pbcutils from...
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2019-02-25
Paul Bauer
Refactor ExclusionBlocks
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2019-02-25
Mark Abraham
De-duplicate gmx_tmpnam and gmx_fopen_temporary
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2019-02-23
Berk Hess
Move all nbnxm pruning details into module
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2019-02-23
Berk Hess
Hide internals of nbnxm parlist
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2019-02-22
Paul Bauer
Add tests for ExclusionBlocks
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2019-02-21
Paul Bauer
Reorganize release notes
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2019-02-21
Berk Hess
Minor nbnxm cleanup
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2019-02-21
Berk Hess
Clean up nbnxm enums
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2019-02-21
Artem Zhmurov
Test for LINCS and SHAKE constraints.
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2019-02-21
Berk Hess
Simplify make_pairlist() call signature
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2019-02-20
Paul Bauer
Fix release notes formatting
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2019-02-17
Szilárd Páll
Improve GPU target compatibility error message
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2019-02-17
Berk Hess
Use enum class for nbnxm locality
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2019-02-17
Berk Hess
Extract nbnxm grid.h and pairlistwork.h
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2019-02-17
Berk Hess
Fix compiler warnings
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2019-02-17
Berk Hess
Move nbnxm details from sim_util.cpp to module
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2019-02-16
Berk Hess
Move nbnxn files to nbnxm directory
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2019-02-15
Szilárd Páll
Extend GpuEventSynchronizer to allow on-device sync
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2019-02-15
Semen Yesylevskyy
Fixed misleading wording for membed option.
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2019-02-15
Semen Yesylevskyy
Add new suggested external trajectory analysis tool
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2019-02-15
Paul Bauer
Fix memory issues in preprocess
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2019-02-15
Paul Bauer
Refactor vsite topology
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2019-02-15
Paul Bauer
Fix tune_pme
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2019-02-13
Mark Abraham
Improved electric-field docs
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2019-02-13
Szilárd Páll
Disable instruction fusion on Power8
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2019-02-13
Mark Abraham
Reduce coupling to paddedvector.h
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2019-02-13
Paul Bauer
Move simulated tempering default setting
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2019-02-12
Mark Abraham
Quiet clang warning
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2019-02-12
Paul Bauer
Refactor t_restp
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2019-02-11
Christian Blau
view on MultiDimArray
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2019-02-11
Paul Bauer
Refactor t_hack to MoleculePatches
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2019-02-11
Paul Bauer
Fix bug in residue type reading
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2019-02-09
Berk Hess
Disallow rerun with perturbed masses or constraints
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2019-02-08
Mark Abraham
Fix Intel compiler warning
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2019-02-08
David van der Spoel
Increase tolerance in Angle test.
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2019-02-08
Thomas Ullmann
separated .rst documentation of dihedral PCA and hydrogen...
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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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2019-02-06
Paul Bauer
Refactor t_hackblock
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2019-02-06
Berk Hess
Fix segfault with EM, DD and group scheme
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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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2019-01-30
Mark Abraham
Merge remote branch release-2018 into release-2019
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2019-01-30
Mark Abraham
Fix release notes issue links
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2019-01-30
Mark Abraham
Fix release notes issue links
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2019-01-28
Roland Schulz
Resolve C++14 TODOs
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2019-01-28
Mark Abraham
Stop trying to check nvcc on Windows
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2019-01-28
Mark Abraham
Bump CUDA requirement to 9.0
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2019-01-26
Roland Schulz
Fix clang warning
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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
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
Paul Bauer
Change gcov to run on bs-mic
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2019-01-24
Paul Bauer
Change gcov to run on bs-mic
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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
Paul Bauer
Introduce string comparison function
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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
Mark Abraham
Remove init_md and improve init_em
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2019-01-22
Christoph Junghans
gmxManageLmfit.cmake: enforce usage of 7.0
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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
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
Paul Bauer
Change one gmx_mtop_t atom loop to C++
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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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2019-01-16
Mark Abraham
Migrate test configuration off bs_mac
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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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2019-01-14
Kevin Boyd
Partial conversion of gmx msd to std::vector
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2019-01-14
Paul Bauer
Refactor AtomProperties into C++
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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 Spoel
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
Berk Hess
Split nbnxn_list_work_t and change to C++
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2019-01-10
Paul Bauer
Add mtop comparison function
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