biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Set update to run on GPU by default if possible
2019-12-02
Paul Bauer
Set update to run on GPU by default if possible
commit
|
commitdiff
|
tree
2019-12-01
Paul Bauer
Use DOI for citing in reference manual section
commit
|
commitdiff
|
tree
2019-11-29
Paul Bauer
Fix unaligned access with AVX512
commit
|
commitdiff
|
tree
2019-11-29
Paul Bauer
Fix build error without thread or regular mpi
commit
|
commitdiff
|
tree
2019-11-28
Paul Bauer
Check for using correct hwloc headers and runtime
commit
|
commitdiff
|
tree
2019-11-28
Paul Bauer
Fix postsubmit
commit
|
commitdiff
|
tree
2019-11-26
Paul Bauer
Fix unused variable warning in ewald code
commit
|
commitdiff
|
tree
2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
commit
|
commitdiff
|
tree
2019-11-14
Paul Bauer
Fix formatting error
commit
|
commitdiff
|
tree
2019-11-13
Paul Bauer
Add build to run clang-format update on Jenkins
commit
|
commitdiff
|
tree
2019-11-12
Paul Bauer
Indicate which versions are no longer supported
commit
|
commitdiff
|
tree
2019-11-07
Paul Bauer
Apply clang-format to source tree
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Add build for clang-format
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Split up source code formatting scripts
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Second beta release of GROMACS 2020
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Prepare for 2020 beta 2
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Add validation of tarball builds
commit
|
commitdiff
|
tree
2019-10-31
Paul Bauer
Use type of explicit size in inmemoryserializer
commit
|
commitdiff
|
tree
2019-10-29
Paul Bauer
Merge "Merge branch 'release-2019' into master"
commit
|
commitdiff
|
tree
2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
commit
|
commitdiff
|
tree
2019-10-18
Paul Bauer
Use clang-tidy-8
commit
|
commitdiff
|
tree
2019-10-15
Paul Bauer
Fix bug in preprocessing
commit
|
commitdiff
|
tree
2019-10-11
Paul Bauer
Add helper to reuse generated TPR files in testing
commit
|
commitdiff
|
tree
2019-10-10
Paul Bauer
Basic population of simulation workload
commit
|
commitdiff
|
tree
2019-10-02
Paul Bauer
Fix failures in clang-8 nightly build
commit
|
commitdiff
|
tree
2019-10-02
Paul Bauer
Prepare for 2019.5
commit
|
commitdiff
|
tree
2019-10-02
Paul Bauer
GROMACS version 2019.4
commit
|
commitdiff
|
tree
2019-10-01
Paul Bauer
Fix chain ID handling in make_ndx
commit
|
commitdiff
|
tree
2019-09-26
Paul Bauer
Revert "Remove update flag again"
commit
|
commitdiff
|
tree
2019-09-25
Paul Bauer
GROMACS 2020 first beta release
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Add test for noappend
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Merge branch release-2019 into master
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Read in TPR char buffer as vector
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Add release notes for modular simulator
commit
|
commitdiff
|
tree
2019-09-23
Paul Bauer
Fix issues when PME rank request becomes negative
commit
|
commitdiff
|
tree
2019-09-23
Paul Bauer
Change MPI setup to communicate TPR as buffer
commit
|
commitdiff
|
tree
2019-09-22
Paul Bauer
Remove update flag again
commit
|
commitdiff
|
tree
2019-09-19
Paul Bauer
Add basic interface to run update on GPU
commit
|
commitdiff
|
tree
2019-09-19
Paul Bauer
Split up do_tpx_body functions
commit
|
commitdiff
|
tree
2019-09-18
Paul Bauer
Read TPR file body in buffer
commit
|
commitdiff
|
tree
2019-09-18
Paul Bauer
Fix MSVC warning
commit
|
commitdiff
|
tree
2019-09-17
Paul Bauer
Add deprecation note for 32 bit
commit
|
commitdiff
|
tree
2019-09-16
Paul Bauer
Formatting fixes for reference manual
commit
|
commitdiff
|
tree
2019-09-13
Paul Bauer
Fix nightly failures
commit
|
commitdiff
|
tree
2019-09-13
Paul Bauer
Add list of unsupported functions in 2020
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Remove -sub option from trjconv
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Add missing gmxapi requirements
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Basic toolchain to facilitate GMXAPI build
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Disable false positive warning in ICC and MSVC
commit
|
commitdiff
|
tree
2019-09-10
Paul Bauer
Add indication on how to enable ImageMagick convert
commit
|
commitdiff
|
tree
2019-09-10
Paul Bauer
Fix nightly build
commit
|
commitdiff
|
tree
2019-09-10
Paul Bauer
Add method to extract clusters from trajectory
commit
|
commitdiff
|
tree
2019-09-09
Paul Bauer
Add gmx convert-trj
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Fix return value
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Have selections available for mdrun only
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Change tolerance for normal mode tests
commit
|
commitdiff
|
tree
2019-08-26
Paul Bauer
Remove section checking api level
commit
|
commitdiff
|
tree
2019-08-26
Paul Bauer
Remove installed headers from CMake
commit
|
commitdiff
|
tree
2019-08-23
Paul Bauer
Removes checker for installed files
commit
|
commitdiff
|
tree
2019-08-09
Paul Bauer
Add conversion from legacy to modern matrix type
commit
|
commitdiff
|
tree
2019-08-05
Paul Bauer
Add replacements for pbc enumerations
commit
|
commitdiff
|
tree
2019-08-05
Paul Bauer
Add free function to convert matrix type
commit
|
commitdiff
|
tree
2019-08-01
Paul Bauer
Merge release-2019 into master
commit
|
commitdiff
|
tree
2019-07-30
Paul Bauer
Add wrapper for outputadapter methods
commit
|
commitdiff
|
tree
2019-07-24
Paul Bauer
Fix doxygen in coordianteio files
commit
|
commitdiff
|
tree
2019-07-24
Paul Bauer
Add outputadapters (3/3)
commit
|
commitdiff
|
tree
2019-07-18
Paul Bauer
Extend MDLogger levels
commit
|
commitdiff
|
tree
2019-07-17
Paul Bauer
Move methods out from trjconv
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
Fix link to acpype repository
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
Fix postsubmit
commit
|
commitdiff
|
tree
2019-07-08
Paul Bauer
Fix issues found by clang-tidy 7
commit
|
commitdiff
|
tree
2019-07-02
Paul Bauer
Fix bug in gmx xpm2ps
commit
|
commitdiff
|
tree
2019-06-20
Paul Bauer
Use ISerializer for TPR file IO
commit
|
commitdiff
|
tree
2019-06-19
Paul Bauer
Split tpr header reading reading from tpr body
commit
|
commitdiff
|
tree
2019-06-18
Paul Bauer
Fix gmx dump
commit
|
commitdiff
|
tree
2019-06-18
Paul Bauer
Extend ISerializer functionality
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Prepare for 2019.4
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Version 2019.3
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
commit
|
commitdiff
|
tree
2019-06-12
Paul Bauer
Fix qsort not being defined on Apple Clang
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Fix residue and molecule indexing in selections
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Extend information for gmxcpp syntax error.
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Add check for too many grid points in hbond
commit
|
commitdiff
|
tree
2019-05-29
Paul Bauer
Version 2018.7
commit
|
commitdiff
|
tree
2019-05-27
Paul Bauer
Add more info for wrong line endings
commit
|
commitdiff
|
tree
2019-05-24
Paul Bauer
Fix PQR formatting
commit
|
commitdiff
|
tree
2019-05-24
Paul Bauer
Fix membrane embedding
commit
|
commitdiff
|
tree
2019-05-23
Paul Bauer
Add check for allocating too many interactions
commit
|
commitdiff
|
tree
2019-05-13
Paul Bauer
Prepare for 2018.7
commit
|
commitdiff
|
tree
2019-05-13
Paul Bauer
Fix math formatting in reference manual
commit
|
commitdiff
|
tree
2019-05-10
Paul Bauer
Remove more manual memory management
commit
|
commitdiff
|
tree
2019-05-03
Paul Bauer
Add outputadapters (2/3)
commit
|
commitdiff
|
tree
2019-05-03
Paul Bauer
Replace t_grps with std::vector
commit
|
commitdiff
|
tree
2019-05-02
Paul Bauer
Add outputadapters (1/3)
commit
|
commitdiff
|
tree
2019-05-02
Paul Bauer
Add builder for TrajectoryFileWriter
commit
|
commitdiff
|
tree
2019-05-02
Paul Bauer
Fix FPE in do_steep
commit
|
commitdiff
|
tree
2019-04-26
Paul Bauer
Add C++ coordinate file writing method.
commit
|
commitdiff
|
tree
2019-04-25
Paul Bauer
Add Interface to change coordinate file info
commit
|
commitdiff
|
tree
2019-04-18
Paul Bauer
Update clang-tidy to check for dangling references
commit
|
commitdiff
|
tree
2019-04-17
Paul Bauer
Enable printing of known issues in commandline
commit
|
commitdiff
|
tree
next