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Allow gmxapi Python package to build with all 2021 releases.
[alexxy/gromacs.git]
/
src
/
2021-06-21
Eliane Briand
Reworked convert-tpr runtime extension
tree
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commitdiff
2021-06-16
Mark Abraham
Fix reporting of quadrupole moment
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commitdiff
2021-06-01
Paul Bauer
Fix gmx nmr -viol option
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commitdiff
2021-05-27
Berk Hess
Add AWH references
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commitdiff
2021-05-24
Berk Hess
Fix incorrectly sized ga2la hash table
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commitdiff
2021-05-19
Andrey Alekseenko
Remove accidental use of RDTSCP with GMX_USE_RDTSCP=off
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commitdiff
2021-05-18
Roland Schulz
Fix build with clang-cuda
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commitdiff
2021-05-05
Paul Bauer
Fix include order
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commitdiff
2021-05-05
Pascal Merz
Zero modular simulator total energy
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commitdiff
2021-05-05
Mark Abraham
Restore pull output to rerun
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commitdiff
2021-05-03
Artem Zhmurov
Fix copyright year
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commitdiff
2021-05-03
Mark Abraham
Respect umask when creating temporary file
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commitdiff
2021-05-03
Mark Abraham
Fully define IndexGroupsAndNames
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commitdiff
2021-05-03
Szilárd Páll
Allow using CPU PME with DD and GPU update
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commitdiff
2021-04-30
Mark Abraham
Prohibit SETTLE interactions on atoms with perturbed...
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commitdiff
2021-04-30
Christoph Junghans
fix build on F34
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commitdiff
2021-04-26
Paul Bauer
Fix incorrect handling of single residue chains
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commitdiff
2021-04-22
Andrey Alekseenko
Fix buffer overrun when invalid value passed to numPbcD...
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commitdiff
2021-04-22
Paul Bauer
Fix build with gcc-11
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commitdiff
2021-04-15
Andrey Alekseenko
Ensure coordinates are copied for dipole moment calculation
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commitdiff
2021-04-11
Paul Bauer
Fix Apple OpenCL build and add to CI
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commitdiff
2021-04-07
Pascal Merz
Fatal error if options are incompatible with modular...
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commitdiff
2021-03-25
Berk Hess
Fix grompp position restraint reference check
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commitdiff
2021-03-23
Paul Bauer
Prevent creating string from nullptr in plugin loading
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commitdiff
2021-03-15
Dmitry Moskalchuk
Fix build for Folding@home
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commitdiff
2021-03-15
Mark Abraham
Fix OpenCL build on OSX
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commitdiff
2021-03-11
Andrey Alekseenko
Disable GPU update in the presence of frozen atoms
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commitdiff
2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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commitdiff
2021-03-03
Pascal Merz
Remove velocity from partially frozen atoms in md-vv
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commitdiff
2021-03-02
Magnus Lundborg
Disable awh-potential=convolved when using AWH with...
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commitdiff
2021-03-01
Mark Abraham
Various fixes for gmx xpm2ps
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commitdiff
2021-03-01
Berk Hess
Fix mass perturbation to dH/dlambda
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commitdiff
2021-02-26
Mark Abraham
Fix MiMiC with vsites
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commitdiff
2021-02-26
Magnus Lundborg
Introduce a check (in grompp) that AWH FEP sampling...
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commitdiff
2021-02-25
Pascal Merz
Disable cos acceleration for non leap-frog code paths
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commitdiff
2021-02-23
Paul Bauer
Fix range check bug in gmx covar
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commitdiff
2021-02-19
Andrey Alekseenko
Correct docs and add safeguard for non-pulsed electric...
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commitdiff
2021-02-10
Berk Hess
Fix gmx_rmpbc_init with InteractionDefinitions
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commitdiff
2021-02-09
Artem Zhmurov
Fix clang-format
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commitdiff
2021-02-09
Paul Bauer
Fix range check bug in gmx covar
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commitdiff
2021-02-05
Mark Abraham
Ensure GoogleTest builds properly
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commitdiff
2021-02-04
Mark Abraham
Fix refactoring issue
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commitdiff
2021-02-03
Mark Abraham
Fix handling of tip4p in pdb2gmx
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commitdiff
2021-02-03
Andrey Alekseenko
Initialize rollingPruningNumParts in init_plist
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commitdiff
2021-02-02
Szilárd Páll
Improve DLB recommendation
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commitdiff
2021-02-01
Mark Abraham
Add necessary include
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commitdiff
2021-01-28
Paul Bauer
Fix formatting in random/seed.cpp
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commitdiff
2021-01-27
Andrey Alekseenko
SYCL: fix typo in a test and clean-up non-standard...
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commitdiff
2021-01-26
Szilárd Páll
Change default Ewald kernel to tabulated on NVIDIA...
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commitdiff
2021-01-26
Mark Abraham
Fix default for xpm2gmx tick-mark spacings
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commitdiff
2021-01-26
Pascal Merz
Enable grompp to read virtual_site1
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commitdiff
2021-01-25
Mark Abraham
Log progress from gmx msd better
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commitdiff
2021-01-22
Szilárd Páll
Disable CUDA textures also on NVIDIA Ampere A100
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commitdiff
2021-01-21
Mark Abraham
Ensure residue name used by pdb2gmx matches rtp name
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commitdiff
2021-01-21
Andrey Alekseenko
Keep the number of tMPI ranks consistent with the numbe...
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commitdiff
2021-01-21
Mark Abraham
Suggest a workaround for pulling with -deffnm
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commitdiff
2021-01-20
Mark Abraham
Describe the configured precision correctly for mdrun
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commitdiff
2021-01-20
Paul Bauer
Fix TPR handling for older versions.
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commitdiff
2021-01-20
Mark Abraham
Fix PaddedVector move constructor
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commitdiff
2021-01-19
Berk Hess
Change default MTS force group selection
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commitdiff
2021-01-19
Szilárd Páll
Disable CUDA textures on NVIDIA Volta
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commitdiff
2021-01-19
Pascal Merz
Fix modular simulator log writing in fresh simulation...
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commitdiff
2021-01-19
Szilárd Páll
Add G. Gouaillardet to the list of contributors
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commitdiff
2021-01-12
Berk Hess
Avoid NMR restraints calls for MTS levels > 0
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commitdiff
2021-01-09
Andrey Alekseenko
densityfit: Fix typo in use of iterators
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commitdiff
2021-01-08
Gilles Gouaillardet
ARM_SVE: misc fixes
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commitdiff
2021-01-07
Gilles Gouaillardet
arm_sve: fix GMX_SIMD_HAVE_4NSIMD_UTIL_{FLOAT,DOUBLE...
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commitdiff
2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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commitdiff
2021-01-07
Paul Bauer
Write copyright output files as utf8
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commitdiff
2021-01-05
Kevin Boyd
Fix broken random seed generation.
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commitdiff
2021-01-05
Kevin Boyd
Fix broken random seed generation.
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commitdiff
2021-01-05
Christian Blau
Fix copyright year
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commitdiff
2021-01-01
Michael Shirts
Expanded ensemble changes.
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commitdiff
2020-12-18
Alan Gray
Stage bonded kernel atomics through shared memory
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commitdiff
2020-12-17
Mark Abraham
Update CI image to OneAPI 2021.1.1, add ICC tests.
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commitdiff
2020-12-15
Mark Abraham
Update deprecation statuses
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commitdiff
2020-12-14
Paul Bauer
Fix pull group index handling
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commitdiff
2020-12-14
Magnus Lundborg
Fix incorrect AWH free-energy output with multiple...
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commitdiff
2020-12-11
Pascal Merz
Restrict force frame comparison for FEP tests
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commitdiff
2020-12-11
Pascal Merz
Fix trx frame reading from modular simulator checkpoint...
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commitdiff
2020-12-10
Berk Hess
A check for perturbed listed pairs beyond rlist
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commitdiff
2020-12-09
Paul Bauer
Fix indexing bug in electric field module
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commitdiff
2020-12-09
Andrey Alekseenko
Fix defining of EXCLUSION_FORCES in CUDA/OpenCL kernels
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commitdiff
2020-12-09
Mark Abraham
Fix compilation and tests with icc 19.1.2
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commitdiff
2020-12-09
Pascal Merz
Fix and activate tests for kv-tree checkpoint functions
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commitdiff
2020-12-09
Pascal Merz
Fix dump of checkpoint files
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commitdiff
2020-12-07
Pascal Merz
Fix Nose-Hoover conserved energy
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commitdiff
2020-12-05
Pascal Merz
Clarify checkpoint mismatch error, and enable in release
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commitdiff
2020-12-04
Pascal Merz
Relax simulator comparison tests
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commitdiff
2020-12-02
Pascal Merz
Print energy conservation in modular simulator
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commitdiff
2020-12-02
Pascal Merz
Fixes post submit broken by 05f02ab82
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commitdiff
2020-12-02
Pascal Merz
Separate simulator comparison tests
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commitdiff
2020-12-02
Pascal Merz
Fix error when using simulator test with pre-defined...
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commitdiff
2020-12-02
Pascal Merz
Fix kinetic energy and temperatures reporting
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commitdiff
2020-12-02
Pascal Merz
Modular simulator: Disable invalid code paths
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commitdiff
2020-11-29
Paul Bauer
Fix build on CentOS 7
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commitdiff
2020-11-26
Berk Hess
Fix pull fatal error message
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commitdiff
2020-11-25
Paul Bauer
Fix cyclecounters on x32
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commitdiff
2020-11-25
Gilles Gouaillardet
Fix frexp() for ARM SVE SIMD
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commitdiff
2020-11-24
Mark Abraham
Stop GoogleTest requiring ancient CMake minimum versions
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