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Fix cuda clang-tidy issues
[alexxy/gromacs.git]
/
docs
/
2021-10-21
Mark Abraham
Support clang 13 in CI
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commitdiff
2021-10-21
Berk Hess
Improve AWH bias sharing documentation
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commitdiff
2021-10-19
Andrey Alekseenko
Fix harmless Sphinx warning
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commitdiff
2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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commitdiff
2021-10-18
Andrey Alekseenko
Disable PME Mixed mode with FEP
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commitdiff
2021-10-15
M. Eric Irrgang
Require pybind 2.6 from environment for gmxapi Python...
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commitdiff
2021-10-14
Alan Gray
Pipeline GPU PME Spline/Spread with PP Comms
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commitdiff
2021-10-13
M. Eric Irrgang
Fix typos regarding FindPython3 CMake module hint.
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commitdiff
2021-10-05
Berk Hess
Make AWH bias sharing more flexible
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commitdiff
2021-10-05
Sebastian Kehl
Uncapitalize sc-gapsys parameters in input.
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commitdiff
2021-10-05
Sebastian Kehl
Update documentation with changed sc-gapsys parameter...
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commitdiff
2021-10-05
Sebastian Kehl
Fix webpage.
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commitdiff
2021-10-05
Sebastian Kehl
Add release notes.
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commitdiff
2021-10-05
Sebastian Kehl
Update user-guide and reference manual.
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commitdiff
2021-10-05
Sebastian Kehl
Add gapsys softcore function.
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commitdiff
2021-10-05
Dmitry Morozov
QMMM description and release notes update
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commitdiff
2021-10-04
Berk Hess
Add transformation pull coord mdp examples
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commitdiff
2021-09-29
Eliane Briand
Relax requirement for bonded atom type names
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commitdiff
2021-09-29
Dmitry Morozov
Activate QMMM MDModule
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commitdiff
2021-09-29
Artem Zhmurov
Update links to googletests and remove some refs to...
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commitdiff
2021-09-29
Magnus Lundborg
SIMD support for nonbonded free-energy kernels
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commitdiff
2021-09-28
Berk Hess
Fix bug with vsites, DD, OpenMP and large systems
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commitdiff
2021-09-27
Berk Hess
Use term "collective variable" in manual
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commitdiff
2021-09-24
Berk Hess
Add manual subsection for transformation pull coord
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commitdiff
2021-09-22
Mark Abraham
Remove ResidueTypeMap dependency from gmx chi
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commitdiff
2021-09-15
Mark Abraham
Make static selections of large index groups work.
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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commitdiff
2021-09-13
Berk Hess
Add release notes for transformation pull coordinate
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commitdiff
2021-09-13
Mark Abraham
Fix issues from downstream patches and suppressions
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commitdiff
2021-09-13
Dmitry Morozov
Added CP2K related options to CMake files
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commitdiff
2021-09-10
Berk Hess
Compute correct dV/dl when nstcalcenergy % nstdhdl...
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commitdiff
2021-09-06
M. Eric Irrgang
Describe procedure and labeling for MR closure.
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commitdiff
2021-09-03
Paul Bauer
Add support for transformation pull coordinates
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commitdiff
2021-08-31
Paul Bauer
Revert "Revert "Add muparser and CMake handling""
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commitdiff
2021-08-30
Berk Hess
Fix grompp note on comm removal with posres
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commitdiff
2021-08-26
M. Eric Irrgang
Document Status labels for issues.
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commitdiff
2021-08-25
Carsten Kutzner
Fixed typos in replica exchange formulas
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commitdiff
2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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commitdiff
2021-08-18
Sebastian Wingbermuhle
Prepares for the branch GROMACS 2021.4
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commitdiff
2021-08-18
Sebastian Wingbermuhle
Prepares for the GROMACS 2021.3 release
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commitdiff
2021-08-18
Mark Abraham
Ensure restart with update groups always works
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commitdiff
2021-08-18
Berk Hess
Fix mdrun -ddorder pp_pme
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commitdiff
2021-08-17
Andrey Alekseenko
Make ExpfitTest.EffnERREST well defined
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commitdiff
2021-08-17
Andrey Alekseenko
Random cosmetic fixes
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commitdiff
2021-08-16
M. Eric Irrgang
Updates for updated Python version requirement.
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commitdiff
2021-08-16
Berk Hess
grompp no longer modifies nstcomm
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commitdiff
2021-08-12
Mark Abraham
Fix bugs in gmx chi and gmx angle
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commitdiff
2021-08-11
M. Eric Irrgang
Allow gmxapi Python package to build with all 2021...
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commitdiff
2021-08-06
M. Eric Irrgang
Add a helpful dev docs link.
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commitdiff
2021-08-03
Mark Abraham
Update bundled GoogleTest to current HEAD
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commitdiff
2021-07-02
Berk Hess
Revert "GROMACS 2021.3 release"
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commitdiff
2021-07-01
Berk Hess
GROMACS 2021.3 release
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commitdiff
2021-06-29
M. Eric Irrgang
Test gmxapi and clients through Py 3.9.
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commitdiff
2021-06-29
Paul Bauer
Merge branch release-2021 into master
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commitdiff
2021-06-29
M. Eric Irrgang
Allow gmxapi.commandline.cli to check GMXBIN.
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commitdiff
2021-06-28
M. Eric Irrgang
Restore gmxapi._gmxapi.add_mdmodule() Python functionality.
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commitdiff
2021-06-21
Eliane Briand
Reworked convert-tpr runtime extension
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commitdiff
2021-06-18
Andrey Alekseenko
Minor docs fixes
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commitdiff
2021-06-18
Alexey Shvetsov
Allow to build and install nblib and gmxapi without...
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commitdiff
2021-06-17
Mark Abraham
Fixed docs build
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commitdiff
2021-06-16
Mark Abraham
Make doxygen assertion more helpful
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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
2021-05-27
Artem Zhmurov
Add release notes about REMD with GPU update
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commitdiff
2021-05-24
M. Eric Irrgang
Let installed library options default to BUILD_SHARED_LIBS.
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commitdiff
2021-05-24
Berk Hess
Fix incorrectly sized ga2la hash table
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commitdiff
2021-05-24
Mark Abraham
Remove GMX_CONSTRVIR
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commitdiff
2021-05-17
Paul Bauer
Fix webpage build
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commitdiff
2021-05-17
Paul Bauer
Add missing release note
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commitdiff
2021-05-10
Pascal Merz
Clarify builder-time data, introduce simulation-time...
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commitdiff
2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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commitdiff
2021-05-05
Paul Bauer
Prepare branch for 2021.2 point release
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commitdiff
2021-05-05
Paul Bauer
GROMACS 2021.2 release
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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
2021-05-04
Paul Bauer
Add known issues to user guide
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commitdiff
2021-05-03
Mark Abraham
Respect umask when creating temporary file
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commitdiff
2021-05-03
Szilárd Páll
Mention the users forums on the user-guide front page
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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
2021-04-26
Paul Bauer
Fix incorrect handling of single residue chains
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commitdiff
2021-04-17
Mark Abraham
Rename files to follow style
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commitdiff
2021-04-16
Gaurav Garg
Remove thread-MPI limitation for GPU direct PME-PP...
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commitdiff
2021-04-16
Pascal Merz
Introduce position and velocity scaling propagators
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commitdiff
2021-04-15
Andrey Alekseenko
Ensure coordinates are copied for dipole moment calculation
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commitdiff
2021-04-14
Andrey Alekseenko
Add GMX_GPU_SYCL_NO_SYNCHRONIZE environment variable
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commitdiff
2021-04-13
Berk Hess
Implement dynamic pair search for EM
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commitdiff
2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
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commitdiff
2021-04-11
Paul Bauer
Fix Apple OpenCL build and add to CI
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commitdiff
2021-04-11
Roland Schulz
Fix compile with Intel oneAPI 2021.2
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commitdiff
2021-04-02
Pascal Merz
Clarify connection of temperature / pressure coupling...
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commitdiff
2021-03-29
Andrey Alekseenko
Fix webpage build
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commitdiff
2021-03-27
Mark Abraham
Update developer guide on error handling
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commitdiff
2021-03-26
Szilárd Páll
Allow setting nbnxm cluster size for SYCL
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commitdiff
2021-03-25
Paul Bauer
Fix webpage build
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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
Fix gromos bond types
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commitdiff
2021-03-23
Paul Bauer
Prevent creating string from nullptr in plugin loading
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