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Add mdspan basic elementwise math
2019-07-02
Kevin Boyd
Add mdspan basic elementwise math
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2019-07-02
M. Eric Irrgang
Update gmxapi test fixtures.
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2019-06-27
Szilárd Páll
Remove already resolved post-submit matrix TODO
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2019-06-24
Szilárd Páll
Only use AVX512 in own-FFTW if GROMACS also uses it
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2019-06-24
Pascal Merz
Make global topology constant in trajectory writing
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2019-05-13
Artem Zhmurov
Clarify the EnergyOutput I
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2019-05-07
Mark Abraham
Provide better help for using libc++
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2019-05-06
Artem Zhmurov
Fixing minor memory issues in MDLib
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2019-05-03
Paul Bauer
Replace t_grps with std::vector
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2019-04-25
Szilárd Páll
Fix clang warning about NULL use
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2019-04-25
Szilárd Páll
Avoid using AtomLocality::Count as a valid value
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2019-04-25
Artem Zhmurov
Improvements for energy output test.
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2019-04-23
Mark Abraham
Updated clang -Weverything checks to clang-7
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2019-04-18
Paul Bauer
Update clang-tidy to check for dangling references
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2019-04-18
Berk Hess
Fix pdb-related issues
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2019-04-17
Paul Bauer
Create gmx::compat::string_view
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2019-04-16
ejjordan
Die with helpful note in case of incorrect input to...
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2019-04-10
M. Eric Irrgang
Use pybind11 to make a minimal C++ Python extension.
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2019-04-03
Paul Bauer
Fix post submit
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2019-03-28
Roland Schulz
Fix UB vector usage
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2019-03-25
Mark Abraham
Convert gmx dump to module
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2019-03-22
Christian Blau
densityfitting - serializer for mrc header data.
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2019-03-19
Berk Hess
Reduce dependencies of nbnxn_atomdata_t
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2019-03-05
Mark Abraham
Make pdb2gmx tests run in Jenkins
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2019-03-05
Berk Hess
Fix post-submit warnings
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2019-03-04
Paul Bauer
Merge "Merge branch release-2019"
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2019-03-01
Jukka Maatta
Make OpenCL dummyKernel to require a input parameter
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2019-02-26
Prashanth Kanduri
Moving finish_run(...) to runner.cpp
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2019-02-21
Berk Hess
Move free-energy kernel dispatch into nbnxm module
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2019-02-20
Paul Bauer
Merge "Merge branch 'release-2019' into master"
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2019-02-20
Berk Hess
Refactor DLB region handling
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2019-02-20
Paul Bauer
Merge branch 'release-2019' into master
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2019-02-19
Paul Bauer
Prepare for 2019.2
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2019-02-19
Roland Schulz
Improve libstd++ handling
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2019-02-15
Paul Bauer
Version 2019.1
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2019-02-15
Mark Abraham
Improved diagnostics when PME cannot run on GPUs
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2019-02-15
Berk Hess
Fix mass Delta H double counting
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2019-02-15
Szilárd Páll
Extend performance considerations on bonded offload
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2019-02-13
Szilárd Páll
Minor refactoring in mdrunnner
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2019-02-12
Szilárd Páll
Minor refactor of gpuid / task mapping parsing
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2019-02-12
Paul Bauer
Refactor special bonds
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2019-02-12
Paul Bauer
Refactor t_rbonded and t_rbondeds
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2019-02-12
Christian Blau
3x3 matrices
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2019-02-12
Mark Abraham
Remove gmx::Regex
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2019-02-09
Paul Bauer
Change nightly matrix label to not use hwloc
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2019-02-08
Mark Abraham
Reform energy output tests
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2019-02-02
Roland Schulz
Remove reliance on inconsistent cmake feature testing
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2019-01-29
Roland Schulz
Add cmake C++14 feature check
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2019-01-26
Roland Schulz
Fix misc clang warnings
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2019-01-25
Berk Hess
Fix LINCS bug from recent commit 211039fc
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2019-01-25
Roland Schulz
Work-around for ICC bug in simd-tests
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2019-01-23
Roland Schulz
Merge release-2019 into master
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2019-01-23
Paul Bauer
Change gcov to run on bs-mic
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2019-01-23
Roland Schulz
Turn SystemAtomIterator into proper iterator
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2019-01-22
Paul Bauer
Prepare for 2018.6
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2019-01-22
Paul Bauer
Version 2018.5
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2019-01-21
Mark Abraham
Fix trjconv -ndec
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2019-01-16
Paul Bauer
Fix memory leak in solvate
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2019-01-15
Kevin Boyd
Fix tiny leak in pleasecite.cpp
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2019-01-14
Mark Abraham
Remove ctest section called kernel
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2019-01-14
Mark Abraham
Migrate TPI testing to Verlet scheme
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2019-01-10
Mark Abraham
Add more checks for division by zero
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2019-01-10
Paul Bauer
Fix string handling in vmdio
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2019-01-09
Paul Bauer
Fix uncrustify complaining about files
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2019-01-09
Kevin Boyd
Clean up thread teardown
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2019-01-08
Mark Abraham
Fix trjconv -ndec
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2019-01-08
Mark Abraham
Simplify reporting of GPU selection
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2019-01-07
Paul Bauer
Reuse Sphinx environment again
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2019-01-07
Paul Bauer
Remove DOI entries when not on release patch
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2019-01-02
Kevin Boyd
Free topology in non-DD simulations
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2019-01-02
Mark Abraham
Merge branch release-2019
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2019-01-02
Szilárd Páll
Do not whitelist the use of OpenCL 1.1 API
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2018-12-31
Paul Bauer
Prepare for 2019.1
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2018-12-31
Paul Bauer
GROMACS 2019 release
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2018-12-31
Kevin Boyd
Only report intra-sim communication with multiple ranks
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2018-12-31
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-31
David van der Spoel
Moved generic simulationdatabase code to testutils.
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2018-12-22
Szilárd Páll
Runtime check of device OpenCL support
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2018-12-21
Szilárd Páll
Make jenkins own-fftw verify use local tarball
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2018-12-19
Jiannan Liu
Missing factor of 2 in cos-acceleration
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2018-12-19
Paul Bauer
Merge "Merge release-2019 branch into master"
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2018-12-17
Kevin Boyd
Fix memory leaks in ns cleanup
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2018-12-17
Paul Bauer
Copy parallelisation info from old webpage
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2018-12-17
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-14
Berk Hess
Fix LINCS triangle constraining with OpenMP
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2018-12-14
Paul Bauer
GROMACS 2019 Release candidate
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2018-12-14
Berk Hess
Fixed nullptr derefence in LINCS error
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2018-12-14
Magnus Lundborg
Set HAVE_LMFIT properly
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2018-12-14
Berk Hess
Fix LINCS triangle constraining with OpenMP
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2018-12-14
Szilárd Páll
Enable ARMPL in the armclang build
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2018-12-13
Roland Schulz
Remove unused MdrunComparisonFixture
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2018-12-13
Szilárd Páll
Document the FP exception in cuFFT 7.0
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2018-12-10
Paul Bauer
Disable gmxapi by default
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2018-12-05
Berk Hess
Add update groups to parallelization docs
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2018-12-03
Mark Abraham
Move responsibility for PME reduction to its module
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2018-11-30
Paul Bauer
Recreate flowchart figure
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2018-11-29
Paul Bauer
Fix energy history reading
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2018-11-29
Paul Bauer
Make Imagemagick availability more visible
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2018-11-22
Paul Bauer
Prepare for 2019 release candidate
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2018-11-22
Paul Bauer
GROMACS 2019 third beta release
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