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alexxy/gromacs.git
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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2021-01-29
Szilárd Páll
Improve CUDA codegen flags
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2021-01-29
Paul Bauer
Prepare for first 2021 patch release
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2021-01-28
Paul Bauer
GROMACS 2021 release
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2021-01-28
Paul Bauer
Fix NB-LIB copyright
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2021-01-28
Paul Bauer
Fix formatting in random/seed.cpp
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2021-01-28
kanduri
Fix failing listed-forces test
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2021-01-28
Andrey Alekseenko
Reintroduce CI job descriptions
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2021-01-27
Andrey Alekseenko
SYCL: fix typo in a test and clean-up non-standard...
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2021-01-27
Mark Abraham
Test python 3.9.1
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2021-01-27
Christian Blau
Clarify lambda vector usage with figure in manual
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2021-01-26
Paul Bauer
Add new sample script for listed forces
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2021-01-26
Szilárd Páll
Change default Ewald kernel to tabulated on NVIDIA...
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2021-01-26
Mark Abraham
Fix default for xpm2gmx tick-mark spacings
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2021-01-26
Pascal Merz
Enable grompp to read virtual_site1
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2021-01-26
ejjordan
Add necessary dependence of sample test on check-nblib
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2021-01-26
Mark Abraham
Stop installing NB-LIB argon-forces-integration binary
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2021-01-25
Mark Abraham
Use ctest better to run NB-LIB sample code as a test
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2021-01-25
Andrey Alekseenko
Update self-documentation in admin/git-pre-commit
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2021-01-25
Mark Abraham
Log progress from gmx msd better
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2021-01-25
Joe Jordan
Check availability of compile flags at cmake time
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2021-01-25
ejjordan
Rename DefaultAngle to HarmonicAngleType in nblib liste...
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2021-01-25
Berk Hess
MTS release note
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2021-01-24
M. Eric Irrgang
Update Dockerfiles for Python subpackages.
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2021-01-24
M. Eric Irrgang
Finalize gmxapi Python package version 0.2.
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2021-01-22
Szilárd Páll
Disable CUDA textures also on NVIDIA Ampere A100
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2021-01-21
Mark Abraham
Ensure residue name used by pdb2gmx matches rtp name
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2021-01-21
Andrey Alekseenko
Keep the number of tMPI ranks consistent with the numbe...
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2021-01-21
Mark Abraham
Suggest a workaround for pulling with -deffnm
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2021-01-20
Paul Bauer
Use correct python interpreter cmake check
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2021-01-20
Mark Abraham
Describe the configured precision correctly for mdrun
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2021-01-20
Paul Bauer
NBLIB: Remove preprocessor macros
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2021-01-20
Paul Bauer
Fix TPR handling for older versions.
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2021-01-20
Paul Bauer
Fix checksumming code
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2021-01-20
Mark Abraham
Fix PaddedVector move constructor
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2021-01-20
Mark Abraham
Report hwloc 1.x deprecation only when found
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2021-01-19
Berk Hess
Change default MTS force group selection
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2021-01-19
Szilárd Páll
Disable CUDA textures on NVIDIA Volta
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2021-01-19
Mark Abraham
Deprecate mdrun -deffnm
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2021-01-19
Pascal Merz
Fix modular simulator log writing in fresh simulation...
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2021-01-19
Szilárd Páll
Add G. Gouaillardet to the list of contributors
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2021-01-12
Berk Hess
Avoid NMR restraints calls for MTS levels > 0
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2021-01-09
Andrey Alekseenko
densityfit: Fix typo in use of iterators
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2021-01-08
Gilles Gouaillardet
ARM_SVE: misc fixes
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2021-01-07
Paul Bauer
Add new GROMACS logo
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2021-01-07
Gilles Gouaillardet
arm_sve: fix GMX_SIMD_HAVE_4NSIMD_UTIL_{FLOAT,DOUBLE...
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2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2021-01-07
Paul Bauer
Write copyright output files as utf8
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2021-01-07
Christian Blau
Prepare for GROMACS 2020.6
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2021-01-06
Christian Blau
GROMACS version 2020.5
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2021-01-05
Szilárd Páll
Update src/regressiontests URLs to https
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2021-01-05
Kevin Boyd
Fix broken random seed generation.
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2021-01-05
Kevin Boyd
Fix broken random seed generation.
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2021-01-05
Christian Blau
Fix copyright year
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2021-01-01
Michael Shirts
Expanded ensemble changes.
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2020-12-31
Szilárd Páll
Bump version post-release to rc2
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