"Fossies" - the Fresh Open Source Software Archive  

Source code changes report for "gromacs" between the packages
gromacs-2020.3.tar.gz and gromacs-2020.4.tar.gz

About: GROMACS performs molecular dynamics, i.e. simulates the Newtonian equations of motion for systems with hundreds to millions of particles (designed for biochemical molecules but used also for e.g. polymers). Release of 2020 series.

Summary:

The "gromacs" source code changed by about 0.1% and now consists of 5659 regular files (+2), 3 symbolic links and 355 directories.

Related Informations:

See docs/gmxapi/changelog.rst (gromacs 2020.4).

Changes In Files (According File Type):

File TypeTotalAddedRemovedChanged
Header file 1227 0 0 6
C program 252 0 0 2
C++ program 1432 1 0 25
Patch 2 0 0 0
Fortran program 1 0 0 0
Perl program 5 0 0 0
Python program 105 0 0 0
Shell program 36 0 0 0
Awk program 1 0 0 0
Python compiled program 1 0 0 1
Automake file 7 0 0 0
CMake file 240 0 0 20
Configuration file 1 0 0 0
Initialization file 3 0 0 0
JSON file 6 0 0 0
Lex program 1 0 0 0
Makefile 2 0 0 0
Man page 100 0 0 100
Pkg-config file 1 0 0 0
Symbolic link 3 0 0 0
XML document 1162 0 0 0
Yacc program 1 0 0 0
DOS Batch file 2 0 0 0
Doxygen file 12 0 0 0
DTD file 1 0 0 0
MS office document 15 0 0 0
RST file 198 1 0 1
TeX document 4 0 0 0
XML style sheet 10 0 0 0
YAML file 1 0 0 0
Data file 56 0 0 0
Image file 9 0 0 0
PDF file 75 0 0 0
Vector Image file 110 0 0 0
Directory 355 0 0 0
Change log 3 0 0 0
Information file 7 0 0 1
License 8 0 0 0
Readme file 29 0 0 0
Text file 511 0 0 3
Other 22 0 0 0
Total Files601720159



Header Files (6 of 1227):

NameStatusDeltaVisual Diff
src/external/thread_mpi/include/thread_mpi/wait.h changed 7.2% diff
src/gromacs/mdtypes/state_propagator_data_gpu.h changed 0.6% diff
src/gromacs/modularsimulator/domdechelper.h changed 11.8% diff
src/gromacs/modularsimulator/freeenergyperturbationelement.h changed 4.1% diff
src/gromacs/topology/topology.h changed 4.4% diff
src/testutils/testasserts.h changed 0.1% diff

C Programs (2 of 252):

NameStatusDeltaVisual Diff
src/gromacs/gpu_utils/gpu_utils.cu changed 3.3% diff
src/gromacs/mdlib/lincs_cuda.cu changed 1.4% diff

C++ Programs (26 of 1432):

NameStatusDeltaVisual Diff
src/gromacs/compat/tests/pointers.cpp changed 0.4% diff
src/gromacs/domdec/domdec_topology.cpp changed 0.1% diff
src/gromacs/fileio/checkpoint.cpp changed 0.7% diff
src/gromacs/gmxpreprocess/readir.cpp changed 0.2% diff
src/gromacs/gmxpreprocess/tests/readir.cpp changed 0.3% diff
src/gromacs/gpu_utils/tests/hostallocator.cpp changed 3.2% diff
src/gromacs/gpu_utils/tests/pinnedmemorychecker.cpp changed 18.8% diff
src/gromacs/hardware/printhardware.cpp changed 2.7% diff
src/gromacs/mdlib/md_support.cpp changed 27.6% diff
src/gromacs/mdlib/mdoutf.cpp changed 1.3% diff
src/gromacs/mdlib/trajectory_writing.cpp changed 6.7% diff
src/gromacs/mdrun/md.cpp changed 0.5% diff
src/gromacs/mdrun/runner.cpp changed 1.0% diff
src/gromacs/modularsimulator/domdechelper.cpp changed 24.0% diff
src/gromacs/modularsimulator/freeenergyperturbationelement.cpp changed 6.7% diff
src/gromacs/modularsimulator/modularsimulator.cpp changed 0.5% diff
src/gromacs/random/seed.cpp changed 100.0% diff
src/gromacs/tables/forcetable.cpp changed 0.4% diff
src/gromacs/tools/trjcat.cpp changed 0.5% diff
src/gromacs/topology/mtop_util.cpp changed 0.1% diff
src/gromacs/utility/fatalerror.cpp changed 5.6% diff
src/gromacs/utility/futil.cpp changed 4.3% diff
src/gromacs/utility/init.cpp changed 3.8% diff
src/gromacs/utility/tests/enumerationhelpers.cpp changed 0.5% diff
src/programs/mdrun/tests/densityfittingmodule.cpp changed 0.3% diff
src/programs/mdrun/tests/dispersion_correction.cpp added

Python Compiled Programs (all 1):

NameStatusDeltaVisual Diff
docs/__pycache__/gmxsphinx.cpython-36.pyc changed 0.1%

CMake Files (20 of 240):

NameStatusDeltaVisual Diff
cmake/gmxManageNvccConfig.cmake changed 6.5% diff
cmake/gmxTestImageMagick.cmake changed 6.1% diff
cmake/gmxVersionInfo.cmake changed 1.3% diff
CMakeLists.txt changed 0.4% diff
docs/CMakeLists.txt changed 0.1% diff
share/CMakeLists.txt changed 8.5% diff
src/gromacs/analysisdata/CMakeLists.txt changed 17.4% diff
src/gromacs/analysisdata/modules/CMakeLists.txt changed 16.8% diff
src/gromacs/CMakeLists.txt changed 2.6% diff
src/gromacs/fileio/CMakeLists.txt changed 4.8% diff
src/gromacs/gromacs-config.cmake.cmakein changed 2.0% diff
src/gromacs/math/CMakeLists.txt changed 14.2% diff
src/gromacs/options/CMakeLists.txt changed 23.3% diff
src/gromacs/pbcutil/CMakeLists.txt changed 10.2% diff
src/gromacs/selection/CMakeLists.txt changed 9.3% diff
src/gromacs/topology/CMakeLists.txt changed 5.2% diff
src/gromacs/trajectoryanalysis/CMakeLists.txt changed 16.0% diff
src/gromacs/utility/CMakeLists.txt changed 8.5% diff
src/programs/mdrun/tests/CMakeLists.txt changed 26.8% diff
tests/CMakeLists.txt changed 2.5% diff

Man Pages (all 100):

NameStatusDeltaVisual Diff
docs/man/gmx-anaeig.1 changed 1.4% diff
docs/man/gmx-analyze.1 changed 1.2% diff
docs/man/gmx-angle.1 changed 2.3% diff
docs/man/gmx-awh.1 changed 5.1% diff
docs/man/gmx-bar.1 changed 1.6% diff
docs/man/gmx-bundle.1 changed 3.1% diff
docs/man/gmx-check.1 changed 2.7% diff
docs/man/gmx-chi.1 changed 1.2% diff
docs/man/gmx-cluster.1 changed 1.3% diff
docs/man/gmx-clustsize.1 changed 2.6% diff
docs/man/gmx-confrms.1 changed 4.2% diff
docs/man/gmx-convert-tpr.1 changed 5.6% diff
docs/man/gmx-convert-trj.1 changed 2.8% diff
docs/man/gmx-covar.1 changed 2.6% diff
docs/man/gmx-current.1 changed 2.0% diff
docs/man/gmx-density.1 changed 1.8% diff
docs/man/gmx-densmap.1 changed 2.5% diff
docs/man/gmx-densorder.1 changed 3.6% diff
docs/man/gmx-dielectric.1 changed 2.8% diff
docs/man/gmx-dipoles.1 changed 1.4% diff
docs/man/gmx-disre.1 changed 3.1% diff
docs/man/gmx-distance.1 changed 2.4% diff
docs/man/gmx-do_dssp.1 changed 2.5% diff
docs/man/gmx-dos.1 changed 2.8% diff
docs/man/gmx-dump.1 changed 5.0% diff
docs/man/gmx-dyecoupl.1 changed 3.6% diff
docs/man/gmx-editconf.1 changed 1.3% diff
docs/man/gmx-eneconv.1 changed 4.6% diff
docs/man/gmx-enemat.1 changed 2.7% diff
docs/man/gmx-energy.1 changed 1.2% diff
docs/man/gmx-extract-cluster.1 changed 2.7% diff
docs/man/gmx-filter.1 changed 3.5% diff
docs/man/gmx-freevolume.1 changed 2.6% diff
docs/man/gmx-gangle.1 changed 1.9% diff
docs/man/gmx-genconf.1 changed 4.9% diff
docs/man/gmx-genion.1 changed 3.5% diff
docs/man/gmx-genrestr.1 changed 2.9% diff
docs/man/gmx-grompp.1 changed 1.5% diff
docs/man/gmx-gyrate.1 changed 3.2% diff
docs/man/gmx-h2order.1 changed 4.1% diff
docs/man/gmx-hbond.1 changed 1.3% diff
docs/man/gmx-helix.1 changed 3.2% diff
docs/man/gmx-helixorient.1 changed 3.2% diff
docs/man/gmx-help.1 changed 26.8% diff
docs/man/gmx-hydorder.1 changed 4.0% diff
docs/man/gmx-insert-molecules.1 changed 2.2% diff
docs/man/gmx-lie.1 changed 4.7% diff
docs/man/gmx-make_edi.1 changed 1.0% diff
docs/man/gmx-make_ndx.1 changed 4.8% diff
docs/man/gmx-mdmat.1 changed 4.6% diff
docs/man/gmx-mdrun.1 changed 0.7% diff
docs/man/gmx-mindist.1 changed 2.6% diff
docs/man/gmx-mk_angndx.1 changed 8.7% diff
docs/man/gmx-msd.1 changed 2.2% diff
docs/man/gmx-nmeig.1 changed 2.2% diff
docs/man/gmx-nmens.1 changed 5.2% diff
docs/man/gmx-nmr.1 changed 2.8% diff
docs/man/gmx-nmtraj.1 changed 4.2% diff
docs/man/gmx-nonbonded-benchmark.1 changed 1.7% diff
docs/man/gmx-order.1 changed 2.6% diff
docs/man/gmx-pairdist.1 changed 2.1% diff
docs/man/gmx-pdb2gmx.1 changed 1.0% diff
docs/man/gmx-pme_error.1 changed 5.5% diff
docs/man/gmx-polystat.1 changed 3.3% diff
docs/man/gmx-potential.1 changed 3.5% diff
docs/man/gmx-principal.1 changed 4.7% diff
docs/man/gmx-rama.1 changed 7.1% diff
docs/man/gmx-rdf.1 changed 1.9% diff
docs/man/gmx-report-methods.1 changed 8.7% diff
docs/man/gmx-rms.1 changed 2.0% diff
docs/man/gmx-rmsdist.1 changed 2.8% diff
docs/man/gmx-rmsf.1 changed 2.7% diff
docs/man/gmx-rotacf.1 changed 3.3% diff
docs/man/gmx-rotmat.1 changed 3.7% diff
docs/man/gmx-saltbr.1 changed 6.1% diff
docs/man/gmx-sans.1 changed 3.1% diff
docs/man/gmx-sasa.1 changed 2.2% diff
docs/man/gmx-saxs.1 changed 5.6% diff
docs/man/gmx-select.1 changed 1.5% diff
docs/man/gmx-sham.1 changed 1.8% diff
docs/man/gmx-sigeps.1 changed 6.0% diff
docs/man/gmx-solvate.1 changed 2.4% diff
docs/man/gmx-sorient.1 changed 3.0% diff
docs/man/gmx-spatial.1 changed 2.3% diff
docs/man/gmx-spol.1 changed 3.6% diff
docs/man/gmx-tcaf.1 changed 2.3% diff
docs/man/gmx-traj.1 changed 2.0% diff
docs/man/gmx-trajectory.1 changed 3.0% diff
docs/man/gmx-trjcat.1 changed 3.3% diff
docs/man/gmx-trjconv.1 changed 1.0% diff
docs/man/gmx-trjorder.1 changed 3.3% diff
docs/man/gmx-tune_pme.1 changed 0.9% diff
docs/man/gmx-vanhove.1 changed 2.7% diff
docs/man/gmx-velacc.1 changed 3.3% diff
docs/man/gmx-view.1 changed 5.4% diff
docs/man/gmx-wham.1 changed 0.9% diff
docs/man/gmx-wheel.1 changed 8.0% diff
docs/man/gmx-x2top.1 changed 2.9% diff
docs/man/gmx-xpm2ps.1 changed 2.2% diff
docs/man/gmx.1 changed 1.0% diff

RST Files (2 of 198):

NameStatusDeltaVisual Diff
docs/release-notes/2020/2020.4.rst added
docs/release-notes/index.rst changed 0.5% diff

Information Files (1 of 7):

NameStatusDeltaVisual Diff
INSTALL changed 0.5% diff

Text Files (3 of 511):

NameStatusDeltaVisual Diff
docs/doxygen/suppressions.txt changed 1.5% diff
share/template/CMakeLists.txt.template changed 3.7% diff
src/reference_checksum changed 100.0% diff

Packages Compared:

gromacs-2020.3.tar.gz
gromacs-2020.4.tar.gz


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