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Specify OMP_NUM_THREADS for Pyhon CI scripts.
[alexxy/gromacs.git]
/
docs
/
2020-09-30
Andrey Alekseenko
Fix Doxygen formula generation
tree
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commitdiff
2020-09-30
Paul Bauer
Revert "Add new GROMACS logo and use it in the manual."
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commitdiff
2020-09-30
Paul Bauer
Add new GROMACS logo and use it in the manual.
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commitdiff
2020-09-29
Paul Bauer
Add post submit rules to CI
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commitdiff
2020-09-29
M. Eric Irrgang
Interface updates allowing client to provide MPI commun...
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commitdiff
2020-09-28
Joe Jordan
Add initial nblib public API
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commitdiff
2020-09-28
Giovanni Bussi
Fixed incorrect enum
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commitdiff
2020-09-22
Andrey Alekseenko
Draft: Fix compilation
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commitdiff
2020-09-21
Artem Zhmurov
Move the message to the deprEcation-policy file
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commitdiff
2020-09-17
Artem Zhmurov
Remove the CPU hardware context from the general list...
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commitdiff
2020-09-16
Christian Blau
Extend user docs on affine transformations for densities
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commitdiff
2020-09-15
Christian Blau
All coordinates in the density-guided-simulation group...
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commitdiff
2020-09-13
Berk Hess
Decouple nsttcouple and nstpcouple from nstlist
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commitdiff
2020-09-11
Paul Bauer
Force use of Python3 in Doxygen CMakeFiles
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commitdiff
2020-09-08
Christian Blau
Allow density-guided simulations to translate structure
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commitdiff
2020-09-08
Paul Bauer
Move densityfitting to its own directory
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commitdiff
2020-09-04
Pascal Merz
Introduce CheckpointData
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commitdiff
2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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commitdiff
2020-08-28
Berk Hess
Add SIMD version of harmonic bonds
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commitdiff
2020-08-26
Mark Abraham
Permit build with CUDA 11.0
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commitdiff
2020-08-20
Magnus Lundborg
Make it possible to use FEP lambda states as a reaction...
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commitdiff
2020-08-17
Mark Abraham
Support oneAPI in gitlab CI
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commitdiff
2020-08-08
Mark Abraham
Fix typo in docs
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commitdiff
2020-08-07
Christian Blau
Fixed the mis-fix
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commitdiff
2020-08-03
M. Eric Irrgang
Minor additions to gmxapi install.rst
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commitdiff
2020-07-31
M. Eric Irrgang
Fix some minor typesetting issues.
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commitdiff
2020-07-31
M. Eric Irrgang
Improve install docs links.
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commitdiff
2020-07-27
Mark Abraham
Fix RDTSCP handling
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commitdiff
2020-07-20
Magnus Lundborg
Two sets of coefficients for Coulomb FEP PME on GPU
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commitdiff
2020-07-15
Pascal Merz
Separate Element from FreeEnergyPerturbationData
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commitdiff
2020-07-14
Pascal Merz
Separate energy data and element
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commitdiff
2020-07-11
M. Eric Irrgang
Fix libgromacs CMake target install syntax.
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commitdiff
2020-07-09
Paul Bauer
Prepare for GROMACS 2020.4
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commitdiff
2020-07-09
Paul Bauer
GROMACS version 2020.3
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commitdiff
2020-07-07
Artem Zhmurov
Make cl_nbparam into a struct
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commitdiff
2020-07-03
Kevin Boyd
Fix segfault in gmx genrestr.
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commitdiff
2020-07-01
Christian Blau
Updated the change management documentation
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commitdiff
2020-06-26
Paul Bauer
Make DSSP default path configurable
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commitdiff
2020-06-24
Berk Hess
Change grompp disres cost to linear
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commitdiff
2020-06-23
Berk Hess
Add virtual site with one constructing atom
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commitdiff
2020-06-22
Berk Hess
Fix tpxio function type update table
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commitdiff
2020-06-22
Berk Hess
Move soft-core parameters to interaction_const_t
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commitdiff
2020-06-17
Erik Lindahl
Simplified uniform GPU selection in CMake
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commitdiff
2020-06-12
Paul Bauer
Fix false initialization values in gmx hbond
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commitdiff
2020-06-11
Erik Lindahl
Replace trivalue options with plain booleans
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commitdiff
2020-06-11
Paul Bauer
Fix false initialization values in gmx hbond
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commitdiff
2020-06-10
Paul Bauer
Proper fix for gmx do_dssp
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commitdiff
2020-06-09
M. Eric Irrgang
Compartmentalize job rules.
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commitdiff
2020-06-05
Paul Bauer
Fix segmentation fault when reading energy terms
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commitdiff
2020-06-05
Berk Hess
Remove COM from SETTLE
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commitdiff
2020-06-05
Artem Zhmurov
Make a error message less confusing
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commitdiff
2020-06-05
Paul Bauer
Fix failing webpage build
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commitdiff
2020-06-04
Artem Zhmurov
Update the release notes
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commitdiff
2020-06-04
Paul Bauer
Add ability to chose regressiontest commit and branch
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commitdiff
2020-06-01
Mark Abraham
Fix atomics configure test
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commitdiff
2020-05-29
Mark Abraham
Make Cygwin build work
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commitdiff
2020-05-23
Kevin Boyd
Fix small typo in gmx 2020 release notes
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commitdiff
2020-05-13
Paul Bauer
Fix check source error parsing
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commitdiff
2020-05-12
M. Eric Irrgang
Refine usage of *job:tags* parameter.
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commitdiff
2020-05-11
Artem Zhmurov
Remove the duplicating note from the release notes
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commitdiff
2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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commitdiff
2020-05-04
Paul Bauer
Fix cmake error: Mixed styles of target_link_libraries...
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commitdiff
2020-05-01
Paul Bauer
Prepare for 2020.3
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commitdiff
2020-04-30
Paul Bauer
GROMACS version 2020.2
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commitdiff
2020-04-30
Paul Bauer
Disallow combination of gcc > 9 and IBM_VSX
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commitdiff
2020-04-30
M. Eric Irrgang
Update header sorting.
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commitdiff
2020-04-30
M. Eric Irrgang
Require C++17 standard and STL features.
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commitdiff
2020-04-29
Artem Zhmurov
Fix the number of steps check when checkpoint is loaded
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commitdiff
2020-04-27
Artem Zhmurov
Fix the removal of COM velocity in case of GPU update
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commitdiff
2020-04-27
Paul Bauer
Fix segmentation fault in do_dssp
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commitdiff
2020-04-23
M. Eric Irrgang
Use CMake 3.12+ facilities for detecting Python.
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commitdiff
2020-04-20
Artem Zhmurov
Fix the number of steps check when checkpoint is loaded
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commitdiff
2020-04-14
Pascal Merz
Reintroduce LJ Ewald tables
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commitdiff
2020-04-14
M. Eric Irrgang
Require CMake >=3.13.
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commitdiff
2020-04-12
Mark Abraham
Update to clang-tidy-9
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commitdiff
2020-04-10
Christoph Junghans
cmake: fix exported target
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commitdiff
2020-04-09
Paul Bauer
Add clang-tidy script
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commitdiff
2020-04-09
M. Eric Irrgang
Allow useful CI to run in forks
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commitdiff
2020-04-03
M. Eric Irrgang
Prune change-management.rst and update links.
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commitdiff
2020-04-03
Pascal Merz
Fix expanded ensemble on checkpoint restarts
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commitdiff
2020-04-02
M. Eric Irrgang
Modernize some Python subprocess calls.
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commitdiff
2020-04-01
Mark Abraham
Fix minor bug with tools time-unit conversions
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commitdiff
2020-03-30
M. Eric Irrgang
Require Python 3.6.
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commitdiff
2020-03-27
M. Eric Irrgang
Be friendlier w.r.t. linkchecker.
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commitdiff
2020-03-25
M. Eric Irrgang
Mock hpccm import so infrastructure docs build easily.
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commitdiff
2020-03-23
M. Eric Irrgang
Extract logic for when CI jobs execute.
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commitdiff
2020-03-23
M. Eric Irrgang
Consolidate .use-gccX CI job mix-in.
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commitdiff
2020-03-22
M. Eric Irrgang
Adopt CI job naming guidelines.
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commitdiff
2020-03-22
M. Eric Irrgang
Normalize GitLab-CI *cache* parameter.
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commitdiff
2020-03-20
Paul Bauer
Add script to generate CI Docker files
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commitdiff
2020-03-19
Szilárd Páll
Fix DLB initial state reporting
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commitdiff
2020-03-19
M. Eric Irrgang
Consolidate global mix-ins.
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commitdiff
2020-03-19
Paul Bauer
Add script to generate CI Docker files
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commitdiff
2020-03-18
M. Eric Irrgang
Document CI variable and remove unused template.
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commitdiff
2020-03-18
M. Eric Irrgang
Disable sphinx.ext.viewcode
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commitdiff
2020-03-18
M. Eric Irrgang
Add stub Variables documentation to GitLab CI doc.
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commitdiff
2020-03-18
Artem Zhmurov
Make some doxygen errors more clear
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commitdiff
2020-03-17
Berk Hess
Disable Ewald dipole correction without DD
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commitdiff
2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt4
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commitdiff
2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt2
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