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alexxy/gromacs.git
2021-10-18
Andrey Alekseenko
Disable PME Mixed mode with FEP
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2021-10-13
M. Eric Irrgang
Fix typos regarding FindPython3 CMake module hint.
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2021-09-28
Berk Hess
Fix bug with vsites, DD, OpenMP and large systems
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2021-09-15
Mark Abraham
Make static selections of large index groups work.
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2021-09-14
Paul Bauer
Revert "Temporarily lift requirement to detect GPUs...
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2021-09-14
Mark Abraham
Clang-format
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2021-09-13
Magnus Lundborg
Calculate FEP (GPU) splines for all atoms.
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2021-09-13
Mark Abraham
Fix issues from downstream patches and suppressions
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2021-09-10
Mark Abraham
Fix GMX_VERSION_STRING_OF_FORK with REGRESSIONTEST_DOWNLOAD
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2021-09-10
Mark Abraham
Word SIMD report better
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2021-09-09
Andrey Alekseenko
Fix typo in selectSpreadKernelPtr causing wrong kernel...
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2021-09-09
Andrey Alekseenko
Enable GPU PME unit tests
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2021-08-30
Berk Hess
Fix grompp note on comm removal with posres
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2021-08-18
Sebastian Wingbermuhle
Prepares for the branch GROMACS 2021.4
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2021-08-18
Sebastian Wingbermuhle
Prepares for the GROMACS 2021.3 release
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2021-08-18
Mark Abraham
Ensure restart with update groups always works
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2021-08-18
Berk Hess
Fix mdrun -ddorder pp_pme
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2021-08-17
Andrey Alekseenko
Make ExpfitTest.EffnERREST well defined
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2021-08-12
Mark Abraham
Fix bugs in gmx chi and gmx angle
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2021-08-11
M. Eric Irrgang
Allow gmxapi Python package to build with all 2021...
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2021-08-06
M. Eric Irrgang
Add a LICENSE file for gmxapi.
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2021-08-05
M. Eric Irrgang
Add `long_description` to gmxapi package.
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2021-07-02
Berk Hess
Revert "GROMACS 2021.3 release"
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2021-07-01
Berk Hess
GROMACS 2021.3 release
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2021-06-28
M. Eric Irrgang
Restore gmxapi._gmxapi.add_mdmodule() Python functionality.
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2021-06-21
Eliane Briand
Reworked convert-tpr runtime extension
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2021-06-18
Andrey Alekseenko
Minor docs fixes
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2021-06-18
Alexey Shvetsov
Allow to build and install nblib and gmxapi without...
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2021-06-16
Mark Abraham
Fix reporting of quadrupole moment
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2021-06-01
Paul Bauer
Fix gmx nmr -viol option
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2021-05-27
Berk Hess
Add AWH references
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2021-05-24
Berk Hess
Fix incorrectly sized ga2la hash table
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2021-05-19
Andrey Alekseenko
Remove accidental use of RDTSCP with GMX_USE_RDTSCP=off
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2021-05-18
Roland Schulz
Fix build with clang-cuda
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2021-05-17
Paul Bauer
Fix webpage build
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2021-05-17
Paul Bauer
Add missing release note
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2021-05-10
Paul Bauer
Make python check if modules are available for checksumming
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2021-05-05
Paul Bauer
Prepare branch for 2021.2 point release
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2021-05-05
Paul Bauer
GROMACS 2021.2 release
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2021-05-05
Paul Bauer
Fix include order
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2021-05-05
Pascal Merz
Zero modular simulator total energy
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2021-05-05
Mark Abraham
Restore pull output to rerun
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2021-05-05
Roland Schulz
Fix compile with IntelLLVM and cmake 3.20
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2021-05-04
Paul Bauer
Add known issues to user guide
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2021-05-03
Artem Zhmurov
Fix copyright year
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2021-05-03
Mark Abraham
Respect umask when creating temporary file
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2021-05-03
Szilárd Páll
Mention the users forums on the user-guide front page
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2021-05-03
Mark Abraham
Fully define IndexGroupsAndNames
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2021-05-03
Szilárd Páll
Allow using CPU PME with DD and GPU update
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2021-04-30
Mark Abraham
Prohibit SETTLE interactions on atoms with perturbed...
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2021-04-30
Christoph Junghans
fix build on F34
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2021-04-30
Mark Abraham
Temporarily lift requirement to detect GPUs in CI
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2021-04-26
Paul Bauer
Fix incorrect handling of single residue chains
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2021-04-22
Andrey Alekseenko
Fix buffer overrun when invalid value passed to numPbcD...
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2021-04-22
Paul Bauer
Fix build with gcc-11
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2021-04-15
Andrey Alekseenko
Ensure coordinates are copied for dipole moment calculation
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2021-04-11
Paul Bauer
Fix Apple OpenCL build and add to CI
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2021-04-11
Roland Schulz
Fix compile with Intel oneAPI 2021.2
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2021-04-07
Pascal Merz
Fatal error if options are incompatible with modular...
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2021-03-25
Paul Bauer
Fix webpage build
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2021-03-25
Berk Hess
Fix grompp position restraint reference check
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2021-03-23
Paul Bauer
Fix gromos bond types
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2021-03-23
Paul Bauer
Prevent creating string from nullptr in plugin loading
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2021-03-15
Dmitry Moskalchuk
Fix build for Folding@home
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2021-03-15
Mark Abraham
Fix OpenCL build on OSX
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2021-03-11
Andrey Alekseenko
Disable GPU update in the presence of frozen atoms
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2021-03-08
Paul Bauer
Prepare branch for 2021.2 point release
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2021-03-08
Paul Bauer
GROMACS 2021.1 release
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2021-03-08
Paul Bauer
Fix copyright check
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2021-03-08
Paul Bauer
Record Power9 test issues
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2021-03-08
Joe Jordan
Correct the dependencies of nblib tests
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2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2021-03-03
Paul Bauer
GROMACS 2020.6 release
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2021-03-03
Pascal Merz
Remove velocity from partially frozen atoms in md-vv
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2021-03-02
Magnus Lundborg
Disable awh-potential=convolved when using AWH with...
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2021-03-01
Mark Abraham
Various fixes for gmx xpm2ps
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2021-03-01
Berk Hess
Fix mass perturbation to dH/dlambda
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2021-02-26
Paul Bauer
Fix webpage build
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2021-02-26
Mark Abraham
Fix MiMiC with vsites
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2021-02-26
Magnus Lundborg
Introduce a check (in grompp) that AWH FEP sampling...
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2021-02-25
Pascal Merz
Disable cos acceleration for non leap-frog code paths
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2021-02-23
Paul Bauer
Fix range check bug in gmx covar
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2021-02-19
Andrey Alekseenko
Correct docs and add safeguard for non-pulsed electric...
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2021-02-12
Jan-Oliver...
Changes from !1119
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2021-02-11
M. Eric Irrgang
Use GmxManageMPI variables for gmxapi.
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2021-02-10
Berk Hess
Fix gmx_rmpbc_init with InteractionDefinitions
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2021-02-10
Paul Bauer
Fix llvm build in docker container
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2021-02-09
Artem Zhmurov
Fix clang-format
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2021-02-09
Paul Bauer
Fix range check bug in gmx covar
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2021-02-08
Paul Bauer
Tag images on the branch as release-2021
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2021-02-05
Mark Abraham
Ensure GoogleTest builds properly
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2021-02-05
Cathrine Bergh
Updated logos
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2021-02-04
Mark Abraham
Define M_PI when it is not defined
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2021-02-04
Mark Abraham
Fix refactoring issue
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2021-02-03
Mark Abraham
Fix handling of tip4p in pdb2gmx
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2021-02-03
Andrey Alekseenko
Initialize rollingPruningNumParts in init_plist
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2021-02-02
Szilárd Páll
Improve DLB recommendation
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2021-02-02
Mark Abraham
Fix compiler-version checks for C++17 requirements
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2021-02-01
Mark Abraham
Add necessary include
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2021-01-29
Christian Blau
Update release note on QM/MM deprication
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