gromacs: Source code changes report for 2020.5 vs. 2021

Summary:

The "gromacs" source code changed by about 19.5% and now consists of 5742 regular files (+77), 3 symbolic links and 389 directories (+34).

Related Informations:

See docs/gmxapi/changelog.rst (gromacs 2021).

Changes In Files (According File Type):

File Type	Total	Added	Removed	Changed
Header file	1369	141	68	524
C program	268	16	13	61
C++ program	1585	151	60	621
Patch	2	0	0	0
Fortran program	1	0	0	0
Perl program	5	0	0	0
Python program	106	1	13	29
Shell program	38	2	2	10
Awk program	1	0	0	0
Python compiled program	3	2	0	1
Automake file	9	2	1	0
CMake file	263	23	8	134
Configuration file	1	0	1	0
Initialization file	4	1	0	1
JSON file	7	1	0	2
Lex program	1	0	0	1
Makefile	3	1	0	0
Man page	100	0	0	100
Pkg-config file	3	2	0	0
Symbolic link	3	0	0	0
XML document	1276	112	293	193
Yacc program	1	0	0	1
DOS Batch file	2	0	0	0
Doxygen file	12	0	0	1
DTD file	1	0	0	0
MS office document	15	0	0	0
PostScript file	6	6	0	0
RST file	215	16	0	65
TeX document	4	0	0	0
XML style sheet	10	0	0	0
YAML file	1	0	0	0
Data file	57	1	0	9
Image file	19	10	2	0
PDF file	76	1	0	0
Vector Image file	119	9	0	0
Directory	407	52	18	0
Change log	3	0	0	0
Information file	7	0	0	1
License	8	0	0	3
Readme file	33	4	2	8
Text file	564	53	20	21
Other	27	5	0	0
Total Files	6635	612	501	1786

Header Files (733 of 1369):

Name	Status	Delta	Visual Diff
api/gmxapi/cpp/context_impl.h	added
api/gmxapi/include/gmxapi/mpi/gmxapi_mpi.h	added
api/gmxapi/include/gmxapiversion.h.in	added
api/gmxapi/include/resourceassignment.cmakein.h	added
api/nblib/basicdefinitions.h	added
api/nblib/box.h	added
api/nblib/exception.h	added
api/nblib/forcecalculator.h	added
api/nblib/gmxcalculator.h	added
api/nblib/gmxsetup.h	added
api/nblib/integrator.h	added
api/nblib/interactions.h	added
api/nblib/kerneloptions.h	added
api/nblib/listed_forces/bondtypes.h	added
api/nblib/listed_forces/calculator.h	added
api/nblib/listed_forces/conversions.hpp	added
api/nblib/listed_forces/dataflow.hpp	added
api/nblib/listed_forces/definitions.h	added
api/nblib/listed_forces/helpers.hpp	added
api/nblib/listed_forces/kernels.hpp	added
api/nblib/listed_forces/tests/linear_chain_input.hpp	added
api/nblib/listed_forces/traits.h	added
api/nblib/listed_forces/transformations.h	added
api/nblib/molecules.h	added
api/nblib/nblib.h	added
api/nblib/particlesequencer.h	added
api/nblib/particletype.h	added
api/nblib/pbc.hpp	added
api/nblib/sequencing.hpp	added
api/nblib/simulationstate.h	added
api/nblib/simulationstateimpl.h	added
api/nblib/tests/testhelpers.h	added
api/nblib/tests/testsystems.h	added
api/nblib/topology.h	added
api/nblib/topologyhelpers.h	added
api/nblib/util/setup.h	added
api/nblib/util/traits.hpp	added
api/nblib/util/util.hpp	added
api/nblib/vector.h	added
python_packaging/sample_restraint/src/cpp/ensemblepotential.h	changed	0.4%	diff
python_packaging/src/external/pybind/include/pybind11/buffer_info.h	changed	37.7%	diff
python_packaging/src/external/pybind/include/pybind11/cast.h	changed	3.5%	diff
python_packaging/src/external/pybind/include/pybind11/detail/class.h	changed	1.1%	diff
python_packaging/src/external/pybind/include/pybind11/detail/common.h	changed	2.0%	diff
python_packaging/src/external/pybind/include/pybind11/detail/internals.h	changed	6.2%	diff
python_packaging/src/external/pybind/include/pybind11/embed.h	changed	1.5%	diff
python_packaging/src/external/pybind/include/pybind11/pybind11.h	changed	0.5%	diff
python_packaging/src/external/pybind/include/pybind11/pytypes.h	changed	0.1%	diff
python_packaging/src/external/pybind/include/pybind11/stl_bind.h	changed	1.2%	diff
src/api/cpp/context_impl.h	removed
src/api/cpp/createsession.h	moved	5.6%	diff
api/gmxapi/cpp/createsession.h	moved	5.6%	diff
src/api/cpp/include/gmxapi/compat/mdparams.h	moved	3.5%	diff
api/gmxapi/include/gmxapi/compat/mdparams.h	moved	3.5%	diff
src/api/cpp/include/gmxapi/compat/tpr.h	moved	1.5%	diff
api/gmxapi/include/gmxapi/compat/tpr.h	moved	1.5%	diff
src/api/cpp/include/gmxapi/context.h	moved	42.5%	diff
api/gmxapi/include/gmxapi/context.h	moved	42.5%	diff
src/api/cpp/include/gmxapi/exceptions.h	moved	1.3%	diff
api/gmxapi/include/gmxapi/exceptions.h	moved	1.3%	diff
src/api/cpp/include/gmxapi/gmxapi.h	moved	0.7%	diff
api/gmxapi/include/gmxapi/gmxapi.h	moved	0.7%	diff
src/api/cpp/include/gmxapi/gmxapicompat.h	moved	0.8%	diff
api/gmxapi/include/gmxapi/gmxapicompat.h	moved	0.8%	diff
src/api/cpp/include/gmxapi/gromacsfwd.h	moved	2.5%	diff
api/gmxapi/include/gmxapi/gromacsfwd.h	moved	2.5%	diff
src/api/cpp/include/gmxapi/md.h	moved	1.1%	diff
api/gmxapi/include/gmxapi/md.h	moved	1.1%	diff
src/api/cpp/include/gmxapi/md/mdmodule.h	moved	1.8%	diff
api/gmxapi/include/gmxapi/md/mdmodule.h	moved	1.8%	diff
src/api/cpp/include/gmxapi/md/mdsignals.h	moved	1.8%	diff
api/gmxapi/include/gmxapi/md/mdsignals.h	moved	1.8%	diff
src/api/cpp/include/gmxapi/session.h	moved	1.0%	diff
api/gmxapi/include/gmxapi/session.h	moved	1.0%	diff
src/api/cpp/include/gmxapi/session/resources.h	moved	3.3%	diff
api/gmxapi/include/gmxapi/session/resources.h	moved	3.3%	diff
src/api/cpp/include/gmxapi/status.h	moved	1.6%	diff
api/gmxapi/include/gmxapi/status.h	moved	1.6%	diff
src/api/cpp/include/gmxapi/system.h	moved	1.0%	diff
api/gmxapi/include/gmxapi/system.h	moved	1.0%	diff
src/api/cpp/include/version.h.in	removed
src/api/cpp/md_impl.h	moved	2.9%	diff
api/gmxapi/cpp/md_impl.h	moved	2.9%	diff
src/api/cpp/mdsignals.h	moved	2.2%	diff
api/gmxapi/cpp/mdsignals.h	moved	2.2%	diff
src/api/cpp/session_impl.h	moved	7.4%	diff
api/gmxapi/cpp/session_impl.h	moved	7.4%	diff
src/api/cpp/sessionresources.h	moved	3.0%	diff
api/gmxapi/cpp/sessionresources.h	moved	3.0%	diff
src/api/cpp/system_impl.h	moved	2.4%	diff
api/gmxapi/cpp/system_impl.h	moved	2.4%	diff
src/api/cpp/tests/testingconfiguration.h	changed	1.3%	diff
src/api/cpp/workflow.h	moved	1.4%	diff
api/gmxapi/cpp/workflow.h	moved	1.4%	diff
src/api/cpp/workflow_impl.h	moved	4.3%	diff
api/gmxapi/cpp/workflow_impl.h	moved	4.3%	diff
src/external/boost/stl_interfaces/fwd.hpp	added
src/external/boost/stl_interfaces/iterator_interface.hpp	added
src/external/googletest/googlemock/include/gmock/gmock-spec-builders.h	changed	0.3%	diff
src/external/googletest/googletest/include/gtest/gtest-death-test.h	changed	28.3%	diff
src/external/googletest/googletest/include/gtest/gtest-message.h	changed	2.9%	diff
src/external/googletest/googletest/include/gtest/gtest-param-test.h	changed	1.0%	diff
src/external/googletest/googletest/include/gtest/gtest-printers.h	changed	16.1%	diff
src/external/googletest/googletest/include/gtest/gtest-spi.h	changed	3.1%	diff
src/external/googletest/googletest/include/gtest/gtest-test-part.h	changed	3.9%	diff
src/external/googletest/googletest/include/gtest/gtest-typed-test.h	changed	47.1%	diff
src/external/googletest/googletest/include/gtest/gtest.h	changed	6.2%	diff
src/external/googletest/googletest/include/gtest/gtest_pred_impl.h	changed	2.5%	diff
src/external/googletest/googletest/include/gtest/gtest_prod.h	changed	19.8%	diff
src/external/googletest/googletest/include/gtest/internal/custom/gtest-port.h	changed	44.3%	diff
src/external/googletest/googletest/include/gtest/internal/custom/gtest-printers.h	changed	4.8%	diff
src/external/googletest/googletest/include/gtest/internal/custom/gtest.h	changed	11.6%	diff
src/external/googletest/googletest/include/gtest/internal/gtest-death-test-internal.h	changed	23.7%	diff
src/external/googletest/googletest/include/gtest/internal/gtest-filepath.h	changed	2.7%	diff
src/external/googletest/googletest/include/gtest/internal/gtest-internal.h	changed	16.1%	diff
src/external/googletest/googletest/include/gtest/internal/gtest-linked_ptr.h	changed	2.2%	diff
src/external/googletest/googletest/include/gtest/internal/gtest-param-util-generated.h	changed	14.8%	diff
src/external/googletest/googletest/include/gtest/internal/gtest-param-util.h	changed	2.8%	diff
src/external/googletest/googletest/include/gtest/internal/gtest-port-arch.h	changed	8.8%	diff
src/external/googletest/googletest/include/gtest/internal/gtest-port.h	changed	12.7%	diff
src/external/googletest/googletest/include/gtest/internal/gtest-string.h	changed	2.9%	diff
src/external/googletest/googletest/include/gtest/internal/gtest-tuple.h	changed	0.4%	diff
src/external/googletest/googletest/include/gtest/internal/gtest-type-util.h	changed	0.4%	diff
src/external/googletest/googletest/src/gtest-internal-inl.h	changed	3.9%	diff
src/external/nonstd/optional.hpp	removed
src/external/thread_mpi/include/thread_mpi/atomic/cycles.h	changed	7.6%	diff
src/gromacs/analysisdata/abstractdata.h	changed	0.9%	diff
src/gromacs/analysisdata/arraydata.h	changed	1.7%	diff
src/gromacs/analysisdata/dataframe.h	changed	0.5%	diff
src/gromacs/analysisdata/datamodule.h	changed	1.9%	diff
src/gromacs/analysisdata/datamodulemanager.h	changed	1.3%	diff
src/gromacs/analysisdata/dataproxy.h	changed	3.8%	diff
src/gromacs/analysisdata/framelocaldata.h	changed	1.2%	diff
src/gromacs/analysisdata/modules/average.h	changed	3.2%	diff
src/gromacs/analysisdata/modules/displacement.h	changed	3.8%	diff
src/gromacs/analysisdata/modules/histogram.h	changed	0.8%	diff
src/gromacs/analysisdata/modules/plot.h	changed	2.7%	diff
src/gromacs/analysisdata/tests/datatest.h	changed	1.2%	diff
src/gromacs/analysisdata/tests/mock_datamodule.h	changed	3.9%	diff
src/gromacs/applied_forces/awh/biasgrid.h	added
src/gromacs/applied_forces/densityfitting.h	moved	6.9%	diff
src/gromacs/applied_forces/densityfitting/densityfitting.h	moved	6.9%	diff
src/gromacs/applied_forces/densityfittingamplitudelookup.h	moved	9.8%	diff
src/gromacs/applied_forces/densityfitting/densityfittingamplitudelookup.h	moved	9.8%	diff
src/gromacs/applied_forces/densityfittingforceprovider.h	moved	60.9%	diff
src/gromacs/applied_forces/densityfitting/densityfittingforceprovider.h	moved	60.9%	diff
src/gromacs/applied_forces/densityfittingoptions.h	moved	3.8%	diff
src/gromacs/applied_forces/densityfitting/densityfittingoptions.h	moved	3.8%	diff
src/gromacs/applied_forces/densityfittingoutputprovider.h	moved	2.7%	diff
src/gromacs/applied_forces/densityfitting/densityfittingoutputprovider.h	moved	2.7%	diff
src/gromacs/applied_forces/densityfittingparameters.h	moved	8.6%	diff
src/gromacs/applied_forces/densityfitting/densityfittingparameters.h	moved	8.6%	diff
src/gromacs/awh/awh.h	moved	31.9%	diff
src/gromacs/applied_forces/awh/awh.h	moved	31.9%	diff
src/gromacs/awh/bias.h	moved	23.5%	diff
src/gromacs/applied_forces/awh/bias.h	moved	23.5%	diff
src/gromacs/awh/biasparams.h	moved	0.9%	diff
src/gromacs/applied_forces/awh/biasparams.h	moved	0.9%	diff
src/gromacs/awh/biassharing.h	moved	2.4%	diff
src/gromacs/applied_forces/awh/biassharing.h	moved	2.4%	diff
src/gromacs/awh/biasstate.h	moved	24.4%	diff
src/gromacs/applied_forces/awh/biasstate.h	moved	24.4%	diff
src/gromacs/awh/biaswriter.h	moved	1.2%	diff
src/gromacs/applied_forces/awh/biaswriter.h	moved	1.2%	diff
src/gromacs/awh/coordstate.h	moved	11.0%	diff
src/gromacs/applied_forces/awh/coordstate.h	moved	11.0%	diff
src/gromacs/awh/correlationgrid.h	moved	3.0%	diff
src/gromacs/applied_forces/awh/correlationgrid.h	moved	3.0%	diff
src/gromacs/awh/correlationhistory.h	moved	2.5%	diff
src/gromacs/applied_forces/awh/correlationhistory.h	moved	2.5%	diff
src/gromacs/awh/correlationtensor.h	moved	0.7%	diff
src/gromacs/applied_forces/awh/correlationtensor.h	moved	0.7%	diff
src/gromacs/awh/dimparams.h	moved	74.7%	diff
src/gromacs/applied_forces/awh/dimparams.h	moved	74.7%	diff
src/gromacs/awh/grid.h	removed
src/gromacs/awh/histogramsize.h	moved	1.6%	diff
src/gromacs/applied_forces/awh/histogramsize.h	moved	1.6%	diff
src/gromacs/awh/pointstate.h	moved	1.7%	diff
src/gromacs/applied_forces/awh/pointstate.h	moved	1.7%	diff
src/gromacs/awh/read_params.h	moved	30.6%	diff
src/gromacs/applied_forces/awh/read_params.h	moved	30.6%	diff
src/gromacs/commandline/cmdlinehelpmodule.h	changed	2.8%	diff
src/gromacs/commandline/cmdlinehelpwriter.h	changed	3.7%	diff
src/gromacs/commandline/cmdlinemodulemanager.h	changed	1.0%	diff
src/gromacs/commandline/cmdlineparser.h	changed	3.1%	diff
src/gromacs/commandline/cmdlineprogramcontext.h	changed	1.8%	diff
src/gromacs/commandline/filenm.h	changed	4.0%	diff
src/gromacs/commandline/pargs.h	changed	1.5%	diff
src/gromacs/commandline/tests/cmdlinemodulemanagertest.h	changed	2.7%	diff
src/gromacs/compat/mp11.h	added
src/gromacs/compat/optional.h	removed
src/gromacs/compat/pointers.h	changed	8.0%	diff
src/gromacs/compat/string_view.h	removed
src/gromacs/compat/utility.h	changed	5.8%	diff
src/gromacs/coordinateio/coordinatefile.h	changed	3.1%	diff
src/gromacs/coordinateio/enums.h	changed	13.0%	diff
src/gromacs/coordinateio/outputadapters/setatoms.h	changed	2.4%	diff
src/gromacs/coordinateio/tests/requirements.h	changed	7.3%	diff
src/gromacs/domdec/box.h	changed	10.5%	diff
src/gromacs/domdec/builder.h	changed	3.9%	diff
src/gromacs/domdec/cellsizes.h	changed	3.6%	diff
src/gromacs/domdec/collect.h	changed	12.6%	diff
src/gromacs/domdec/distribute.h	changed	21.2%	diff
src/gromacs/domdec/domdec.h	changed	38.1%	diff
src/gromacs/domdec/domdec_constraints.h	changed	26.4%	diff
src/gromacs/domdec/domdec_internal.h	changed	1.2%	diff
src/gromacs/domdec/domdec_network.h	changed	1.4%	diff
src/gromacs/domdec/domdec_setup.h	changed	4.0%	diff
src/gromacs/domdec/domdec_specatomcomm.h	changed	6.9%	diff
src/gromacs/domdec/domdec_struct.h	changed	13.3%	diff
src/gromacs/domdec/domdec_vsite.h	changed	15.5%	diff
src/gromacs/domdec/ga2la.h	changed	2.6%	diff
src/gromacs/domdec/gpuhaloexchange.h	changed	21.1%	diff
src/gromacs/domdec/hashedmap.h	changed	1.4%	diff
src/gromacs/domdec/localatomset.h	changed	3.0%	diff
src/gromacs/domdec/localatomsetdata.h	changed	5.2%	diff
src/gromacs/domdec/localatomsetmanager.h	changed	5.6%	diff
src/gromacs/domdec/mdsetup.h	changed	21.0%	diff
src/gromacs/domdec/partition.h	changed	32.9%	diff
src/gromacs/domdec/redistribute.h	changed	25.6%	diff
src/gromacs/domdec/utility.h	changed	21.9%	diff
src/gromacs/essentialdynamics/edsam.h	changed	2.2%	diff
src/gromacs/ewald/calculate_spline_moduli.h	changed	5.2%	diff
src/gromacs/ewald/ewald.h	changed	3.4%	diff
src/gromacs/ewald/long_range_correction.h	changed	4.4%	diff
src/gromacs/ewald/pme.h	changed	41.6%	diff
src/gromacs/ewald/pme_coordinate_receiver_gpu.h	changed	13.0%	diff
src/gromacs/ewald/pme_coordinate_receiver_gpu_impl.h	changed	9.9%	diff
src/gromacs/ewald/pme_force_sender_gpu.h	changed	5.8%	diff
src/gromacs/ewald/pme_force_sender_gpu_impl.h	changed	6.0%	diff
src/gromacs/ewald/pme_gather.h	changed	8.6%	diff
src/gromacs/ewald/pme_gpu_3dfft.h	changed	10.8%	diff
src/gromacs/ewald/pme_gpu_calculate_splines.h	added
src/gromacs/ewald/pme_gpu_constants.h	changed	39.8%	diff
src/gromacs/ewald/pme_gpu_internal.h	changed	43.9%	diff
src/gromacs/ewald/pme_gpu_program.h	changed	32.7%	diff
src/gromacs/ewald/pme_gpu_program_impl.h	changed	37.5%	diff
src/gromacs/ewald/pme_gpu_staging.h	added
src/gromacs/ewald/pme_gpu_timings.h	changed	45.6%	diff
src/gromacs/ewald/pme_gpu_types.h	changed	14.9%	diff
src/gromacs/ewald/pme_gpu_types_host.h	changed	41.1%	diff
src/gromacs/ewald/pme_gpu_types_host_impl.h	changed	21.3%	diff
src/gromacs/ewald/pme_gpu_utils.h	renamed	73.1%	diff
src/gromacs/ewald/pme_gpu_settings.h	renamed	73.1%	diff
src/gromacs/ewald/pme_grid.h	changed	3.7%	diff
src/gromacs/ewald/pme_internal.h	changed	7.6%	diff
src/gromacs/ewald/pme_load_balancing.h	changed	5.4%	diff
src/gromacs/ewald/pme_only.h	added
src/gromacs/ewald/pme_output.h	added
src/gromacs/ewald/pme_pp.h	added
src/gromacs/ewald/pme_pp_comm_gpu.h	changed	10.1%	diff
src/gromacs/ewald/pme_pp_comm_gpu_impl.h	changed	9.5%	diff
src/gromacs/ewald/pme_pp_communication.h	changed	3.0%	diff
src/gromacs/ewald/pme_simd4.h	changed	2.2%	diff
src/gromacs/ewald/pme_solve.h	changed	10.4%	diff
src/gromacs/ewald/spline_vectors.h	added
src/gromacs/ewald/tests/pmetestcommon.h	changed	33.9%	diff
src/gromacs/ewald/tests/testhardwarecontexts.h	removed
src/gromacs/fft/calcgrid.h	changed	6.2%	diff
src/gromacs/fileio/checkpoint.h	changed	52.7%	diff
src/gromacs/fileio/confio.h	changed	10.6%	diff
src/gromacs/fileio/enxio.h	changed	2.2%	diff
src/gromacs/fileio/espio.h	changed	5.2%	diff
src/gromacs/fileio/filetypes.h	changed	2.8%	diff
src/gromacs/fileio/g96io.h	changed	4.9%	diff
src/gromacs/fileio/gmxfio_xdr.h	changed	1.3%	diff
src/gromacs/fileio/groio.h	changed	4.3%	diff
src/gromacs/fileio/md5.h	changed	2.7%	diff
src/gromacs/fileio/mrcdensitymap.h	changed	2.1%	diff
src/gromacs/fileio/oenv.h	changed	13.3%	diff
src/gromacs/fileio/pdbio.h	changed	11.8%	diff
src/gromacs/fileio/readinp.h	changed	6.5%	diff
src/gromacs/fileio/tngio.h	changed	2.2%	diff
src/gromacs/fileio/tpxio.h	changed	15.0%	diff
src/gromacs/fileio/trrio.h	changed	1.9%	diff
src/gromacs/fileio/trxio.h	changed	4.6%	diff
src/gromacs/fileio/vmdio.h	changed	6.8%	diff
src/gromacs/fileio/warninp.h	changed	3.9%	diff
src/gromacs/fileio/xtcio.h	changed	4.3%	diff
src/gromacs/fileio/xvgr.h	changed	10.4%	diff
src/gromacs/gmxana/angle_correction.h	changed	3.4%	diff
src/gromacs/gmxana/binsearch.h	changed	6.8%	diff
src/gromacs/gmxana/eigio.h	changed	3.1%	diff
src/gromacs/gmxana/gmx_ana.h	changed	3.2%	diff
src/gromacs/gmxana/gstat.h	changed	1.2%	diff
src/gromacs/gmxana/hxprops.h	changed	2.4%	diff
src/gromacs/gmxana/interf.h	changed	7.5%	diff
src/gromacs/gmxana/nrama.h	changed	4.3%	diff
src/gromacs/gmxana/nsfactor.h	changed	3.4%	diff
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src/gromacs/simd/impl_ibm_vmx/impl_ibm_vmx_definitions.h	changed	2.3%	diff
src/gromacs/simd/impl_ibm_vmx/impl_ibm_vmx_simd_float.h	changed	4.7%	diff
src/gromacs/simd/impl_ibm_vmx/impl_ibm_vmx_util_float.h	changed	0.8%	diff
src/gromacs/simd/impl_ibm_vsx/impl_ibm_vsx_definitions.h	changed	1.7%	diff
src/gromacs/simd/impl_ibm_vsx/impl_ibm_vsx_simd_double.h	changed	3.1%	diff
src/gromacs/simd/impl_ibm_vsx/impl_ibm_vsx_simd_float.h	changed	3.9%	diff
src/gromacs/simd/impl_ibm_vsx/impl_ibm_vsx_util_double.h	changed	1.2%	diff
src/gromacs/simd/impl_ibm_vsx/impl_ibm_vsx_util_float.h	changed	0.8%	diff
src/gromacs/simd/impl_none/impl_none.h	changed	6.5%	diff
src/gromacs/simd/impl_reference/impl_reference_simd_double.h	changed	1.3%	diff
src/gromacs/simd/impl_reference/impl_reference_simd_float.h	changed	1.6%	diff
src/gromacs/simd/impl_reference/impl_reference_util_double.h	changed	3.6%	diff
src/gromacs/simd/impl_reference/impl_reference_util_float.h	changed	3.4%	diff
src/gromacs/simd/impl_x86_avx2_128/impl_x86_avx2_128_definitions.h	changed	2.5%	diff
src/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_definitions.h	changed	2.6%	diff
src/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_double.h	changed	25.5%	diff
src/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h	changed	12.8%	diff
src/gromacs/simd/impl_x86_avx_128_fma/impl_x86_avx_128_fma_definitions.h	changed	3.9%	diff
src/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_definitions.h	changed	2.5%	diff
src/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_double.h	changed	11.9%	diff
src/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h	changed	12.0%	diff
src/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h	changed	2.0%	diff
src/gromacs/simd/impl_x86_avx_512/impl_x86_avx_512_definitions.h	changed	3.2%	diff
src/gromacs/simd/impl_x86_avx_512/impl_x86_avx_512_simd_double.h	changed	12.0%	diff
src/gromacs/simd/impl_x86_avx_512/impl_x86_avx_512_simd_float.h	changed	10.7%	diff
src/gromacs/simd/impl_x86_avx_512/impl_x86_avx_512_util_double.h	changed	4.9%	diff
src/gromacs/simd/impl_x86_avx_512/impl_x86_avx_512_util_float.h	changed	4.3%	diff
src/gromacs/simd/impl_x86_avx_512_knl/impl_x86_avx_512_knl_definitions.h	changed	3.8%	diff
src/gromacs/simd/impl_x86_mic/impl_x86_mic_definitions.h	changed	2.6%	diff
src/gromacs/simd/impl_x86_mic/impl_x86_mic_simd_double.h	changed	10.6%	diff
src/gromacs/simd/impl_x86_mic/impl_x86_mic_simd_float.h	changed	9.6%	diff
src/gromacs/simd/impl_x86_mic/impl_x86_mic_util_double.h	changed	5.4%	diff
src/gromacs/simd/impl_x86_mic/impl_x86_mic_util_float.h	changed	5.4%	diff
src/gromacs/simd/impl_x86_sse2/impl_x86_sse2_definitions.h	changed	2.5%	diff
src/gromacs/simd/impl_x86_sse2/impl_x86_sse2_simd_double.h	changed	6.5%	diff
src/gromacs/simd/impl_x86_sse2/impl_x86_sse2_simd_float.h	changed	6.5%	diff
src/gromacs/simd/impl_x86_sse4_1/impl_x86_sse4_1_definitions.h	changed	2.6%	diff
src/gromacs/simd/simd.h	changed	4.1%	diff
src/gromacs/simd/simd_math.h	changed	0.5%	diff
src/gromacs/simd/simd_memory.h	changed	23.4%	diff
src/gromacs/simd/support.h	changed	3.7%	diff
src/gromacs/simd/tests/data.h	changed	4.3%	diff
src/gromacs/simd/tests/simd.h	changed	1.6%	diff
src/gromacs/swap/swapcoords.h	changed	2.5%	diff
src/gromacs/tables/forcetable.h	changed	4.1%	diff
src/gromacs/taskassignment/decidegpuusage.h	changed	17.7%	diff
src/gromacs/taskassignment/decidesimulationworkload.h	changed	29.5%	diff
src/gromacs/taskassignment/resourcedivision.h	changed	9.3%	diff
src/gromacs/taskassignment/taskassignment.h	changed	16.4%	diff
src/gromacs/taskassignment/usergpuids.h	changed	9.2%	diff
src/gromacs/timing/cyclecounter.h	changed	7.0%	diff
src/gromacs/timing/gpu_timing.h	changed	3.7%	diff
src/gromacs/timing/wallcycle.h	changed	5.8%	diff
src/gromacs/timing/wallcyclereporting.h	changed	6.8%	diff
src/gromacs/tools/convert_tpr.h	changed	24.4%	diff
src/gromacs/tools/report_methods.h	changed	3.2%	diff
src/gromacs/topology/atoms.h	changed	1.7%	diff
src/gromacs/topology/block.h	changed	2.0%	diff
src/gromacs/topology/exclusionblocks.h	changed	4.1%	diff
src/gromacs/topology/forcefieldparameters.h	changed	5.9%	diff
src/gromacs/topology/idef.h	changed	25.9%	diff
src/gromacs/topology/ifunc.h	changed	4.3%	diff
src/gromacs/topology/index.h	changed	3.2%	diff
src/gromacs/topology/mtop_lookup.h	changed	1.1%	diff
src/gromacs/topology/mtop_util.h	changed	15.2%	diff
src/gromacs/topology/residuetypes.h	changed	5.0%	diff
src/gromacs/topology/symtab.h	changed	100.0%	diff
src/gromacs/topology/topology.h	changed	16.3%	diff
src/gromacs/topology/topsort.h	changed	12.0%	diff
src/gromacs/trajectory/energyframe.h	changed	3.2%	diff
src/gromacs/trajectory/trajectoryframe.h	changed	4.6%	diff
src/gromacs/trajectoryanalysis/analysismodule.h	changed	1.5%	diff
src/gromacs/trajectoryanalysis/analysissettings_impl.h	changed	5.5%	diff
src/gromacs/trajectoryanalysis/cmdlinerunner.h	changed	2.6%	diff
src/gromacs/trajectoryanalysis/modules/angle.h	changed	6.1%	diff
src/gromacs/trajectoryanalysis/modules/distance.h	changed	6.1%	diff
src/gromacs/trajectoryanalysis/runnercommon.h	changed	3.4%	diff
src/gromacs/trajectoryanalysis/topologyinformation.h	changed	3.5%	diff
src/gromacs/utility.h	changed	1.9%	diff
src/gromacs/utility/allocator.h	changed	2.2%	diff
src/gromacs/utility/any.h	changed	2.5%	diff
src/gromacs/utility/arrayref.h	changed	24.2%	diff
src/gromacs/utility/basedefinitions.h	changed	5.1%	diff
src/gromacs/utility/baseversion.h	changed	7.5%	diff
src/gromacs/utility/baseversion_gen.h	changed	5.1%	diff
src/gromacs/utility/binaryinformation.h	changed	2.7%	diff
src/gromacs/utility/classhelpers.h	changed	12.9%	diff
src/gromacs/utility/compare.h	changed	4.0%	diff
src/gromacs/utility/cstringutil.h	changed	2.3%	diff
src/gromacs/utility/defaultinitializationallocator.h	changed	7.2%	diff
src/gromacs/utility/dir_separator.h	changed	5.6%	diff
src/gromacs/utility/enumerationhelpers.h	changed	16.7%	diff
src/gromacs/utility/errorcodes.h	changed	5.8%	diff
src/gromacs/utility/exceptions.h	changed	5.0%	diff
src/gromacs/utility/filestream.h	changed	4.4%	diff
src/gromacs/utility/fixedcapacityvector.h	changed	0.9%	diff
src/gromacs/utility/flags.h	changed	9.0%	diff
src/gromacs/utility/gmxmpi.h	changed	3.9%	diff
src/gromacs/utility/gmxomp.h	changed	3.4%	diff
src/gromacs/utility/inmemoryserializer.h	changed	1.7%	diff
src/gromacs/utility/iserializer.h	changed	1.4%	diff
src/gromacs/utility/listoflists.h	added
src/gromacs/utility/loggerbuilder.h	changed	3.5%	diff
src/gromacs/utility/mdmodulenotification-impl.h	added
src/gromacs/utility/mdmodulenotification.h	changed	63.0%	diff
src/gromacs/utility/mpiinplacebuffers.h	removed
src/gromacs/utility/path.h	changed	4.3%	diff
src/gromacs/utility/range.h	changed	6.3%	diff
src/gromacs/utility/real.h	changed	2.2%	diff
src/gromacs/utility/smalloc.h	changed	3.9%	diff
src/gromacs/utility/snprintf.h	changed	6.3%	diff
src/gromacs/utility/strconvert.h	changed	68.8%	diff
src/gromacs/utility/template_mp.h	added
src/gromacs/utility/unique_cptr.h	changed	4.8%	diff
src/programs/mdrun/mdrun_main.h	changed	79.6%	diff
src/programs/mdrun/tests/comparison_helpers.h	added
src/programs/mdrun/tests/energycomparison.h	changed	31.6%	diff
src/programs/mdrun/tests/energyreader.h	changed	1.8%	diff
src/programs/mdrun/tests/moduletest.h	changed	22.7%	diff
src/programs/mdrun/tests/multisimtest.h	changed	6.3%	diff
src/programs/mdrun/tests/simulatorcomparison.h	changed	36.6%	diff
src/programs/mdrun/tests/trajectorycomparison.h	changed	49.5%	diff
src/programs/view/manager.h	changed	3.3%	diff
src/programs/view/nmol.h	changed	4.2%	diff
src/testutils/cmdlinetest.h	changed	0.8%	diff
src/testutils/refdata.h	changed	7.9%	diff
src/testutils/stringtest.h	changed	3.4%	diff
src/testutils/test_device.h	added
src/testutils/test_hardware_environment.h	added
src/testutils/testasserts.h	changed	0.5%	diff
src/testutils/testfilemanager.h	changed	1.6%	diff
src/testutils/testinit.h	changed	18.6%	diff
src/testutils/testmatchers.h	changed	8.2%	diff
src/testutils/testoptions.h	changed	5.7%	diff

C Programs (90 of 268):

Name	Status	Delta	Visual Diff
docs/doxygen/lib/modularsimulator.md	changed	79.8%	diff
share/top/amber03.ff/tip5p.itp	changed	3.5%	diff
share/top/amber94.ff/tip5p.itp	changed	3.5%	diff
share/top/amber96.ff/tip5p.itp	changed	3.5%	diff
share/top/amber99.ff/tip5p.itp	changed	3.5%	diff
share/top/amber99sb-ildn.ff/tip5p.itp	changed	3.5%	diff
share/top/amber99sb.ff/tip5p.itp	changed	3.5%	diff
share/top/amberGS.ff/tip5p.itp	changed	3.5%	diff
share/top/charmm27.ff/tip5p.itp	changed	3.5%	diff
share/top/oplsaa.ff/tip5p.itp	changed	3.6%	diff
src/external/googletest/googlemock/docs/CheatSheet.md	changed	2.3%	diff
src/external/googletest/googlemock/docs/CookBook.md	changed	7.6%	diff
src/external/googletest/googlemock/docs/ForDummies.md	changed	3.6%	diff
src/external/googletest/googlemock/docs/FrequentlyAskedQuestions.md	changed	0.8%	diff
src/external/googletest/googletest/docs/advanced.md	added
src/external/googletest/googletest/docs/AdvancedGuide.md	removed
src/external/googletest/googletest/docs/PumpManual.md	changed	8.6%	diff
src/gromacs/domdec/gpuhaloexchange_impl.cu	changed	43.7%	diff
src/gromacs/domdec/gpuhaloexchange_impl.cuh	changed	17.2%	diff
src/gromacs/ewald/pme.cuh	changed	22.5%	diff
src/gromacs/ewald/pme_calculate_splines.cuh	renamed	31.0%	diff
src/gromacs/ewald/pme_gpu_calculate_splines.cuh	renamed	31.0%	diff
src/gromacs/ewald/pme_coordinate_receiver_gpu_impl.cu	changed	12.8%	diff
src/gromacs/ewald/pme_force_sender_gpu_impl.cu	changed	10.0%	diff
src/gromacs/ewald/pme_gather.clh	changed	58.6%	diff
src/gromacs/ewald/pme_gather.cu	changed	64.9%	diff
src/gromacs/ewald/pme_gpu_3dfft.cu	changed	9.4%	diff
src/gromacs/ewald/pme_gpu_program_impl.cu	changed	100.0%	diff
src/gromacs/ewald/pme_gpu_utils.clh	renamed	22.4%	diff
src/gromacs/ewald/pme_gpu_calculate_splines.clh	renamed	22.4%	diff
src/gromacs/ewald/pme_pp_comm_gpu_impl.cu	changed	18.3%	diff
src/gromacs/ewald/pme_program.cl	changed	78.0%	diff
src/gromacs/ewald/pme_solve.clh	changed	23.4%	diff
src/gromacs/ewald/pme_solve.cu	changed	14.9%	diff
src/gromacs/ewald/pme_spread.clh	changed	27.5%	diff
src/gromacs/ewald/pme_spread.cu	changed	50.6%	diff
src/gromacs/gpu_utils/cuda_arch_utils.cuh	changed	17.8%	diff
src/gromacs/gpu_utils/cudautils.cu	removed
src/gromacs/gpu_utils/cudautils.cuh	changed	44.2%	diff
src/gromacs/gpu_utils/device_stream.cu	added
src/gromacs/gpu_utils/devicebuffer.cuh	changed	70.8%	diff
src/gromacs/gpu_utils/gpu_utils.cu	changed	65.3%	diff
src/gromacs/gpu_utils/gpu_vec.cuh	removed
src/gromacs/gpu_utils/gpueventsynchronizer.cuh	changed	26.3%	diff
src/gromacs/gpu_utils/gpuregiontimer.cuh	changed	10.8%	diff
src/gromacs/gpu_utils/gputraits.cuh	changed	19.1%	diff
src/gromacs/gpu_utils/pinning.cu	changed	31.5%	diff
src/gromacs/gpu_utils/pmalloc_cuda.cu	changed	9.6%	diff
src/gromacs/gpu_utils/tests/devicetransfers.cu	changed	34.1%	diff
src/gromacs/gpu_utils/tests/typecasts_runner.cu	added
src/gromacs/gpu_utils/typecasts.cuh	added
src/gromacs/gpu_utils/vectype_ops.cuh	changed	45.4%	diff
src/gromacs/hardware/device_management.cu	added
src/gromacs/listed_forces/gpubonded_impl.cu	changed	43.5%	diff
src/gromacs/listed_forces/gpubondedkernels.cu	changed	35.1%	diff
src/gromacs/mdlib/gpuforcereduction_impl.cu	added
src/gromacs/mdlib/gpuforcereduction_impl.cuh	added
src/gromacs/mdlib/leapfrog_cuda.cu	renamed	19.0%	diff
src/gromacs/mdlib/leapfrog_gpu.cu	renamed	19.0%	diff
src/gromacs/mdlib/leapfrog_cuda.cuh	removed
src/gromacs/mdlib/lincs_cuda.cu	renamed	8.7%	diff
src/gromacs/mdlib/lincs_gpu.cu	renamed	8.7%	diff
src/gromacs/mdlib/lincs_cuda.cuh	renamed	19.6%	diff
src/gromacs/mdlib/lincs_gpu.cuh	renamed	19.6%	diff
src/gromacs/mdlib/settle_cuda.cu	renamed	19.1%	diff
src/gromacs/mdlib/settle_gpu.cu	renamed	19.1%	diff
src/gromacs/mdlib/settle_cuda.cuh	renamed	53.3%	diff
src/gromacs/mdlib/settle_gpu.cuh	renamed	53.3%	diff
src/gromacs/mdlib/tests/constrtestrunners.cu	changed	38.8%	diff
src/gromacs/mdlib/tests/leapfrogtestrunners.cu	removed
src/gromacs/mdlib/tests/settletestrunners.cu	changed	48.3%	diff
src/gromacs/mdlib/update_constrain_cuda_impl.cu	renamed	67.8%	diff
src/gromacs/mdlib/update_constrain_gpu_impl.cu	renamed	67.8%	diff
src/gromacs/nbnxm/cuda/nbnxm_buffer_ops_kernels.cuh	changed	32.1%	diff
src/gromacs/nbnxm/cuda/nbnxm_cuda.cu	changed	24.4%	diff
src/gromacs/nbnxm/cuda/nbnxm_cuda_data_mgmt.cu	changed	57.0%	diff
src/gromacs/nbnxm/cuda/nbnxm_cuda_kernel.cuh	changed	8.5%	diff
src/gromacs/nbnxm/cuda/nbnxm_cuda_kernel_pruneonly.cu	changed	13.8%	diff
src/gromacs/nbnxm/cuda/nbnxm_cuda_kernel_pruneonly.cuh	changed	8.7%	diff
src/gromacs/nbnxm/cuda/nbnxm_cuda_kernel_utils.cuh	changed	16.3%	diff
src/gromacs/nbnxm/cuda/nbnxm_cuda_kernels.cuh	changed	1.3%	diff
src/gromacs/nbnxm/kernel_file_generator/kernel_simd_template.h.pre	changed	6.2%	diff
src/gromacs/nbnxm/opencl/nbnxm_ocl_kernel.clh	changed	11.1%	diff
src/gromacs/nbnxm/opencl/nbnxm_ocl_kernel_pruneonly.clh	changed	10.6%	diff
src/gromacs/nbnxm/opencl/nbnxm_ocl_kernel_utils.clh	changed	26.2%	diff
src/gromacs/nbnxm/opencl/nbnxm_ocl_kernels.clh	changed	1.3%	diff
src/gromacs/pbcutil/pbc_aiuc_cuda.cuh	changed	15.6%	diff
src/gromacs/utility/cuda_version_information.cu	changed	6.4%	diff
src/testutils/simulationdatabase/freeenergy/relative-position-restraints/topol.top	added
src/testutils/simulationdatabase/one-tip5p.top	changed	3.7%	diff

C++ Programs (832 of 1585):

Name	Status	Delta	Visual Diff
api/gmxapi/cpp/resourceassignment.cpp	added
api/nblib/box.cpp	added
api/nblib/forcecalculator.cpp	added
api/nblib/gmxcalculator.cpp	added
api/nblib/gmxsetup.cpp	added
api/nblib/integrator.cpp	added
api/nblib/interactions.cpp	added
api/nblib/listed_forces/calculator.cpp	added
api/nblib/listed_forces/tests/bondtypes.cpp	added
api/nblib/listed_forces/tests/calculator.cpp	added
api/nblib/listed_forces/tests/conversions.cpp	added
api/nblib/listed_forces/tests/helpers.cpp	added
api/nblib/listed_forces/tests/kernels.cpp	added
api/nblib/listed_forces/tests/transformations.cpp	added
api/nblib/listed_forces/tests/typetests.cpp	added
api/nblib/listed_forces/transformations.cpp	added
api/nblib/molecules.cpp	added
api/nblib/particlesequencer.cpp	added
api/nblib/particletype.cpp	added
api/nblib/samples/argon-forces-integration.cpp	added
api/nblib/samples/methane-water-integration.cpp	added
api/nblib/simulationstate.cpp	added
api/nblib/tests/box.cpp	added
api/nblib/tests/gmxcalculator.cpp	added
api/nblib/tests/integrator.cpp	added
api/nblib/tests/interactions.cpp	added
api/nblib/tests/molecules.cpp	added
api/nblib/tests/nbkernelsystem.cpp	added
api/nblib/tests/nbnxnsetup.cpp	added
api/nblib/tests/particletype.cpp	added
api/nblib/tests/pbcholder.cpp	added
api/nblib/tests/simstate.cpp	added
api/nblib/tests/testhelpers.cpp	added
api/nblib/tests/testsystems.cpp	added
api/nblib/tests/topology.cpp	added
api/nblib/topology.cpp	added
api/nblib/topologyhelpers.cpp	added
api/nblib/util/setup.cpp	added
api/nblib/util/tests/setup.cpp	added
api/nblib/util/tests/traits.cpp	added
cmake/TestARMv7.cpp	removed
cmake/TestARMv7CycleCounters.cpp	removed
cmake/TestAtomics.cpp	removed
cmake/TestPipes.cpp	changed	100.0%	diff
python_packaging/src/gmxapi/export_context.cpp	changed	2.4%	diff
python_packaging/src/gmxapi/export_tprfile.cpp	changed	2.2%	diff
python_packaging/src/gmxapi/pycontext.cpp	changed	3.8%	diff
share/template/template.cpp	changed	2.1%	diff
src/api/cpp/context.cpp	moved	87.2%	diff
api/gmxapi/cpp/context.cpp	moved	87.2%	diff
src/api/cpp/exceptions.cpp	moved	3.2%	diff
api/gmxapi/cpp/exceptions.cpp	moved	3.2%	diff
src/api/cpp/gmxapi.cpp	moved	4.1%	diff
api/gmxapi/cpp/gmxapi.cpp	moved	4.1%	diff
src/api/cpp/md.cpp	moved	1.5%	diff
api/gmxapi/cpp/md.cpp	moved	1.5%	diff
src/api/cpp/mdmodule.cpp	moved	3.6%	diff
api/gmxapi/cpp/mdmodule.cpp	moved	3.6%	diff
src/api/cpp/mdsignals.cpp	moved	1.2%	diff
api/gmxapi/cpp/mdsignals.cpp	moved	1.2%	diff
src/api/cpp/session.cpp	moved	14.1%	diff
api/gmxapi/cpp/session.cpp	moved	14.1%	diff
src/api/cpp/status.cpp	moved	2.1%	diff
api/gmxapi/cpp/status.cpp	moved	2.1%	diff
src/api/cpp/system.cpp	moved	1.7%	diff
api/gmxapi/cpp/system.cpp	moved	1.7%	diff
src/api/cpp/tests/context.cpp	added
src/api/cpp/tests/restraint.cpp	changed	1.9%	diff
src/api/cpp/tests/runner.cpp	changed	4.3%	diff
src/api/cpp/tests/stopsignaler.cpp	changed	1.8%	diff
src/api/cpp/tests/version.cpp	changed	2.5%	diff
src/api/cpp/tpr.cpp	moved	1.5%	diff
api/gmxapi/cpp/tpr.cpp	moved	1.5%	diff
src/api/cpp/version.cpp	moved	2.6%	diff
api/gmxapi/cpp/version.cpp	moved	2.6%	diff
src/api/cpp/workflow.cpp	moved	4.1%	diff
api/gmxapi/cpp/workflow.cpp	moved	4.1%	diff
src/api/cpp/workflow/tests/workflow.cpp	changed	12.2%	diff
src/external/clFFT/src/statTimer/statisticalTimer.CPU.cpp	changed	0.6%	diff
src/external/clFFT/src/statTimer/statisticalTimer.GPU.cpp	changed	0.3%	diff
src/external/googletest/googletest/src/gtest-all.cc	changed	4.5%	diff
src/external/googletest/googletest/src/gtest-death-test.cc	changed	18.3%	diff
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src/gromacs/gpu_utils/device_context.cpp	added
src/gromacs/gpu_utils/device_context_ocl.cpp	added
src/gromacs/gpu_utils/device_context_sycl.cpp	added
src/gromacs/gpu_utils/device_stream.cpp	added
src/gromacs/gpu_utils/device_stream_manager.cpp	added
src/gromacs/gpu_utils/device_stream_ocl.cpp	added
src/gromacs/gpu_utils/device_stream_sycl.cpp	added
src/gromacs/gpu_utils/devicebuffer_sycl.cpp	added
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src/gromacs/gpu_utils/tests/device_availability.cpp	added
src/gromacs/gpu_utils/tests/device_buffer.cpp	added
src/gromacs/gpu_utils/tests/device_stream_manager.cpp	added
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src/gromacs/gpu_utils/tests/typecasts_runner.cpp	added
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src/gromacs/hardware/device_management_common.cpp	added
src/gromacs/hardware/device_management_ocl.cpp	added
src/gromacs/hardware/device_management_sycl.cpp	added
src/gromacs/hardware/gpu_hw_info.cpp	removed
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src/gromacs/mdlib/energydrifttracker.cpp	added
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src/gromacs/mdlib/tests/energyoutput.cpp	changed	3.0%	diff
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src/gromacs/mdtypes/tests/forcebuffers.cpp	added
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src/gromacs/tools/tests/trjconv.cpp	changed	2.9%	diff
src/gromacs/tools/trjcat.cpp	changed	0.4%	diff
src/gromacs/tools/trjconv.cpp	changed	2.0%	diff
src/gromacs/tools/tune_pme.cpp	changed	0.1%	diff
src/gromacs/topology/atomprop.cpp	changed	1.1%	diff
src/gromacs/topology/atoms.cpp	changed	0.9%	diff
src/gromacs/topology/block.cpp	changed	18.7%	diff
src/gromacs/topology/exclusionblocks.cpp	changed	35.5%	diff
src/gromacs/topology/forcefieldparameters.cpp	changed	3.6%	diff
src/gromacs/topology/idef.cpp	changed	4.2%	diff
src/gromacs/topology/ifunc.cpp	changed	20.8%	diff
src/gromacs/topology/index.cpp	changed	0.5%	diff
src/gromacs/topology/mtop_util.cpp	changed	28.6%	diff
src/gromacs/topology/residuetypes.cpp	changed	8.3%	diff
src/gromacs/topology/symtab.cpp	changed	54.1%	diff
src/gromacs/topology/tests/exclusionblocks.cpp	changed	21.8%	diff
src/gromacs/topology/tests/idef.cpp	added
src/gromacs/topology/tests/mtop.cpp	changed	64.1%	diff
src/gromacs/topology/tests/symtab.cpp	changed	100.0%	diff
src/gromacs/topology/topology.cpp	changed	16.2%	diff
src/gromacs/topology/topsort.cpp	changed	13.1%	diff
src/gromacs/trajectory/trajectoryframe.cpp	changed	2.7%	diff
src/gromacs/trajectoryanalysis/analysismodule.cpp	changed	1.8%	diff
src/gromacs/trajectoryanalysis/cmdlinerunner.cpp	changed	1.8%	diff
src/gromacs/trajectoryanalysis/modules.cpp	changed	4.0%	diff
src/gromacs/trajectoryanalysis/modules/angle.cpp	changed	9.1%	diff
src/gromacs/trajectoryanalysis/modules/convert_trj.cpp	changed	1.8%	diff
src/gromacs/trajectoryanalysis/modules/distance.cpp	changed	1.1%	diff
src/gromacs/trajectoryanalysis/modules/extract_cluster.cpp	changed	1.3%	diff
src/gromacs/trajectoryanalysis/modules/freevolume.cpp	changed	1.6%	diff
src/gromacs/trajectoryanalysis/modules/pairdist.cpp	changed	7.2%	diff
src/gromacs/trajectoryanalysis/modules/rdf.cpp	changed	5.6%	diff
src/gromacs/trajectoryanalysis/modules/sasa.cpp	changed	2.2%	diff
src/gromacs/trajectoryanalysis/modules/select.cpp	changed	4.9%	diff
src/gromacs/trajectoryanalysis/modules/surfacearea.cpp	changed	0.5%	diff
src/gromacs/trajectoryanalysis/modules/trajectory.cpp	changed	1.7%	diff
src/gromacs/trajectoryanalysis/runnercommon.cpp	changed	2.1%	diff
src/gromacs/trajectoryanalysis/tests/moduletest.cpp	changed	1.9%	diff
src/gromacs/trajectoryanalysis/tests/surfacearea.cpp	changed	4.2%	diff
src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp	changed	3.4%	diff
src/gromacs/trajectoryanalysis/topologyinformation.cpp	changed	7.1%	diff
src/gromacs/utility/basenetwork.cpp	changed	3.4%	diff
src/gromacs/utility/baseversion.cpp	changed	21.7%	diff
src/gromacs/utility/binaryinformation.cpp	changed	19.8%	diff
src/gromacs/utility/compare.cpp	changed	2.7%	diff
src/gromacs/utility/coolstuff.cpp	changed	5.5%	diff
src/gromacs/utility/cstringutil.cpp	changed	1.2%	diff
src/gromacs/utility/datafilefinder.cpp	changed	1.6%	diff
src/gromacs/utility/directoryenumerator.cpp	changed	1.8%	diff
src/gromacs/utility/errorcodes.cpp	changed	6.5%	diff
src/gromacs/utility/exceptions.cpp	changed	0.9%	diff
src/gromacs/utility/fatalerror.cpp	changed	2.2%	diff
src/gromacs/utility/filestream.cpp	changed	4.0%	diff
src/gromacs/utility/futil.cpp	changed	2.7%	diff
src/gromacs/utility/gmxomp.cpp	changed	2.9%	diff
src/gromacs/utility/init.cpp	changed	2.6%	diff
src/gromacs/utility/inmemoryserializer.cpp	changed	0.9%	diff
src/gromacs/utility/keyvaluetree.cpp	changed	11.1%	diff
src/gromacs/utility/keyvaluetreetransform.cpp	changed	0.7%	diff
src/gromacs/utility/mpiinplacebuffers.cpp	removed
src/gromacs/utility/path.cpp	changed	4.1%	diff
src/gromacs/utility/pleasecite.cpp	changed	1.6%	diff
src/gromacs/utility/programcontext.cpp	changed	4.4%	diff
src/gromacs/utility/smalloc.cpp	changed	1.8%	diff
src/gromacs/utility/strdb.cpp	changed	3.2%	diff
src/gromacs/utility/sysinfo.cpp	changed	3.1%	diff
src/gromacs/utility/tests/arrayref.cpp	changed	2.8%	diff
src/gromacs/utility/tests/inmemoryserializer.cpp	changed	9.5%	diff
src/gromacs/utility/tests/keyvaluetreeserializer.cpp	changed	2.8%	diff
src/gromacs/utility/tests/listoflists.cpp	added
src/gromacs/utility/tests/mdmodulenotification-impl.cpp	added
src/gromacs/utility/tests/mutex.cpp	changed	1.0%	diff
src/gromacs/utility/tests/range.cpp	added
src/gromacs/utility/tests/strconvert.cpp	added
src/gromacs/utility/tests/stringutil.cpp	changed	0.8%	diff
src/gromacs/utility/tests/template_mp.cpp	added
src/gromacs/utility/txtdump.cpp	changed	2.6%	diff
src/programs/gmx.cpp	changed	5.3%	diff
src/programs/legacymodules.cpp	changed	2.0%	diff
src/programs/mdrun/mdrun.cpp	changed	5.6%	diff
src/programs/mdrun/nonbonded_bench.cpp	changed	9.9%	diff
src/programs/mdrun/tests/checkpoint.cpp	added
src/programs/mdrun/tests/densityfittingmodule.cpp	changed	47.8%	diff
src/programs/mdrun/tests/energycomparison.cpp	changed	37.1%	diff
src/programs/mdrun/tests/ewaldsurfaceterm.cpp	added
src/programs/mdrun/tests/exactcontinuation.cpp	changed	13.6%	diff
src/programs/mdrun/tests/freeenergy.cpp	added
src/programs/mdrun/tests/interactiveMD.cpp	changed	3.6%	diff
src/programs/mdrun/tests/mdmodulenotification.cpp	removed
src/programs/mdrun/tests/moduletest.cpp	changed	30.4%	diff
src/programs/mdrun/tests/multiple_time_stepping.cpp	added
src/programs/mdrun/tests/multisim.cpp	changed	3.4%	diff
src/programs/mdrun/tests/multisimtest.cpp	changed	2.5%	diff
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src/programs/mdrun/tests/periodicactions.cpp	changed	4.6%	diff
src/programs/mdrun/tests/pmetest.cpp	changed	6.9%	diff
src/programs/mdrun/tests/replicaexchange.cpp	changed	4.6%	diff
src/programs/mdrun/tests/rerun.cpp	changed	31.4%	diff
src/programs/mdrun/tests/simple_mdrun.cpp	changed	3.5%	diff
src/programs/mdrun/tests/simulator.cpp	changed	78.2%	diff
src/programs/mdrun/tests/simulatorcomparison.cpp	changed	65.0%	diff
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src/programs/mdrun/tests/termination.cpp	changed	1.6%	diff
src/programs/mdrun/tests/trajectory_writing.cpp	changed	2.9%	diff
src/programs/mdrun/tests/trajectorycomparison.cpp	changed	71.1%	diff
src/programs/view/dialogs.cpp	changed	1.2%	diff
src/programs/view/fgrid.cpp	changed	1.1%	diff
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src/programs/view/nmol.cpp	changed	1.9%	diff
src/programs/view/view.cpp	changed	3.1%	diff
src/testutils/cmdlinetest.cpp	changed	0.9%	diff
src/testutils/refdata.cpp	changed	5.5%	diff
src/testutils/test_device.cpp	added
src/testutils/test_hardware_environment.cpp	added
src/testutils/testfilemanager.cpp	changed	1.5%	diff
src/testutils/testinit.cpp	changed	2.1%	diff
src/testutils/testmatchers.cpp	changed	1.8%	diff
src/testutils/tests/interactivetest.cpp	changed	14.9%	diff
src/testutils/tests/refdata_tests.cpp	changed	17.6%	diff
src/testutils/tests/xvgtest_tests.cpp	changed	23.2%	diff
src/testutils/unittest_main.cpp	changed	8.1%	diff

Python Programs (43 of 106):

Name	Status	Delta	Visual Diff
admin/builds/clang-analyzer.py	removed
admin/builds/clang-format-update.py	removed
admin/builds/clang-format.py	removed
admin/builds/coverage.py	removed
admin/builds/documentation.py	removed
admin/builds/get-version-info.py	removed
admin/builds/gromacs.py	removed
admin/builds/regressiontests-update.py	removed
admin/builds/source-package.py	removed
admin/builds/uncrustify.py	removed
admin/builds/update-regtest-hash.py	removed
admin/containers/scripted_gmx_docker_builds.py	changed	35.7%	diff
admin/containers/utility.py	changed	74.7%	diff
docs/conf.cmakein.py	added
docs/conf.py	removed
docs/doxygen/doxygenxml.py	changed	1.0%	diff
docs/doxygen/gmxtree.py	changed	2.2%	diff
docs/doxygen/graphbuilder.py	changed	0.7%	diff
docs/doxygen/includesorter.py	changed	13.3%	diff
python_packaging/documentation/conf.py	changed	2.3%	diff
python_packaging/sample_restraint/tests/conftest.py	changed	46.0%	diff
python_packaging/sample_restraint/tests/test_binding.py	changed	8.3%	diff
python_packaging/src/gmxapi/_logging.py	changed	38.6%	diff
python_packaging/src/gmxapi/commandline.py	changed	17.0%	diff
python_packaging/src/gmxapi/datamodel.py	changed	1.6%	diff
python_packaging/src/gmxapi/operation.py	changed	1.6%	diff
python_packaging/src/gmxapi/simulation/mdrun.py	changed	1.7%	diff
python_packaging/src/gmxapi/testsupport.py	changed	100.0%	diff
python_packaging/src/gmxapi/version.py	changed	25.3%	diff
python_packaging/src/setup.py	changed	10.1%	diff
python_packaging/src/test/conftest.py	changed	46.0%	diff
python_packaging/src/test/test_commandline.py	changed	81.1%	diff
python_packaging/src/test/test_mdrun.py	changed	6.4%	diff
python_packaging/test/conftest.py	changed	46.0%	diff
python_packaging/test/pytesthelpers.py	changed	11.3%	diff
python_packaging/test/test_fr01.py	changed	8.1%	diff
python_packaging/test/test_fr02.py	removed
python_packaging/test/test_fr03.py	changed	5.7%	diff
python_packaging/test/test_fr07.py	changed	9.0%	diff
python_packaging/test/test_fr08.py	changed	5.8%	diff
python_packaging/test/test_fr15.py	changed	5.0%	diff
src/gromacs/nbnxm/kernel_file_generator/make_verlet_simd_kernel_files.py	changed	1.4%	diff
tests/physicalvalidation/physical_validation/util/gromacs_interface.py	changed	1.9%	diff

Shell Programs (14 of 38):

Name	Status	Delta	Visual Diff
admin/ci-scripts/build-and-test-py-gmxapi-0.1.sh	changed	52.2%	diff
admin/ci-scripts/build-and-test-py-gmxapi-0.2.sh	changed	72.8%	diff
admin/ci-scripts/build-and-test-sample_restraint-2020.sh	changed	35.3%	diff
admin/ci-scripts/build-and-test-sample_restraint-2021.sh	changed	32.4%	diff
admin/clang-format.sh	changed	0.3%	diff
admin/clang-tidy.sh	changed	2.1%	diff
admin/containers/buildall.sh	changed	89.5%	diff
admin/dockerfiles/buildall.sh	removed
admin/git-pre-commit	changed	27.2%	diff
admin/split_copyright_years.sh	added
admin/uncrustify.sh	removed
python_packaging/scripts/run_flake8	added
python_packaging/scripts/run_gmxapi_unittest	changed	49.4%	diff
src/programs/completion/gmx-completion.bash	changed	0.4%	diff

Python Compiled Programs (all 3):

Name	Status	Delta
admin/containers/__pycache__/scripted_gmx_docker_builds.cpython-36.pyc	added
admin/containers/__pycache__/utility.cpython-36.pyc	added
docs/__pycache__/gmxsphinx.cpython-36.pyc	changed	0.1%

Automake Files (3 of 9):

Name	Status	Delta	Visual Diff
src/api/cpp/cmake/gmxapi-config.cmake.in	moved	18.3%	diff
api/gmxapi/cpp/cmake/gmxapi-config.cmake.in	moved	18.3%	diff
src/external/googletest/googletest/cmake/Config.cmake.in	added

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api/CMakeLists.txt	added
api/gmxapi/CMakeLists.txt	added
api/gmxapi/cpp/CMakeLists.txt	added
api/nblib/CMakeLists.txt	added
api/nblib/listed_forces/CMakeLists.txt	added
api/nblib/listed_forces/tests/CMakeLists.txt	added
api/nblib/samples/CMakeLists.txt	added
api/nblib/tests/CMakeLists.txt	added
api/nblib/util/CMakeLists.txt	added
api/nblib/util/tests/CMakeLists.txt	added
cmake/FindFFTW.cmake	changed	28.8%	diff
cmake/FindHWLOC.cmake	changed	1.0%	diff
cmake/FindLibStdCpp.cmake	changed	5.5%	diff
cmake/FindPythonModule.cmake	changed	3.0%	diff
cmake/FindSphinx.cmake	changed	5.8%	diff
cmake/gmxBuildTypeASAN.cmake	changed	5.5%	diff
cmake/gmxBuildTypeReference.cmake	changed	11.3%	diff
cmake/gmxBuildTypeUBSAN.cmake	added
cmake/gmxCFlags.cmake	changed	13.3%	diff
cmake/gmxCPackUtilities.cmake	changed	2.3%	diff
cmake/gmxDetectCpu.cmake	changed	2.5%	diff
cmake/gmxDetectGpu.cmake	removed
cmake/gmxDetectSimd.cmake	changed	3.5%	diff
cmake/gmxDetectTargetArchitecture.cmake	changed	11.1%	diff
cmake/gmxGenerateVersionInfo.cmake	changed	2.2%	diff
cmake/gmxGenerateVersionInfoRelease.cmake	renamed	62.5%	diff
cmake/gmxGenerateVersionInfoWithoutGit.cmake	renamed	62.5%	diff
cmake/gmxManageCuda.cmake	added
cmake/gmxManageCycleCounters.cmake	removed
cmake/gmxManageFFTLibraries.cmake	changed	12.2%	diff
cmake/gmxManageFujitsuSparc64.cmake	changed	6.5%	diff
cmake/gmxManageGPU.cmake	removed
cmake/gmxManageLinearAlgebraLibraries.cmake	changed	1.5%	diff
cmake/gmxManageMPI.cmake	changed	1.7%	diff
cmake/gmxManageNvccConfig.cmake	changed	22.7%	diff
cmake/gmxManageOpenCL.cmake	changed	17.6%	diff
cmake/gmxManageOpenMP.cmake	changed	23.3%	diff
cmake/gmxManagePluginSupport.cmake	changed	64.4%	diff
cmake/gmxManageSharedLibraries.cmake	changed	8.3%	diff
cmake/gmxManageSimd.cmake	changed	14.0%	diff
cmake/gmxManageSYCL.cmake	added
cmake/gmxOptionUtilities.cmake	changed	14.1%	diff
cmake/gmxPythonDiscovery.cmake	added
cmake/gmxSetBuildInformation.cmake	changed	4.8%	diff
cmake/gmxSimdFlags.cmake	changed	6.0%	diff
cmake/gmxTestCompilerProblems.cmake	changed	3.1%	diff
cmake/gmxTestdlopen.cmake	changed	9.1%	diff
cmake/gmxTestImageMagick.cmake	changed	2.1%	diff
cmake/gmxTestInlineASM.cmake	changed	5.5%	diff
cmake/gmxTestMMMalloc.cmake	changed	4.5%	diff
cmake/gmxTestMPI_IN_PLACE.cmake	changed	4.6%	diff
cmake/gmxVersionInfo.cmake	changed	3.4%	diff
cmake/ThreadMPI.cmake	changed	19.4%	diff
CMakeLists.txt	changed	21.0%	diff
docs/CMakeLists.txt	changed	5.7%	diff
docs/conf-vars.py.cmakein	removed
docs/doxygen/CMakeLists.txt	changed	2.6%	diff
docs/manual/CMakeLists.txt	changed	4.0%	diff
docs/manual/UseLATEX.cmake	changed	0.2%	diff
python_packaging/CMakeLists.txt	changed	5.1%	diff
python_packaging/sample_restraint/CMakeLists.txt	changed	1.3%	diff
python_packaging/sample_restraint/tests/CMakeLists.txt	changed	1.1%	diff
python_packaging/src/CMakeLists.txt	changed	30.4%	diff
python_packaging/src/external/pybind/tools/FindPythonLibsNew.cmake	changed	3.5%	diff
python_packaging/src/external/pybind/tools/pybind11Tools.cmake	changed	0.6%	diff
scripts/CMakeLists.txt	changed	4.0%	diff
scripts/GMXRC.bash.cmakein	changed	5.1%	diff
scripts/GMXRC.csh.cmakein	changed	9.0%	diff
share/CMakeLists.txt	changed	7.4%	diff
share/template/CMakeLists.txt	changed	12.5%	diff
src/api/CMakeLists.txt	changed	59.0%	diff
src/api/cpp/CMakeLists.txt	changed	75.4%	diff
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src/buildinfo.h.cmakein	changed	4.2%	diff
src/CMakeLists.txt	changed	27.1%	diff
src/config.h.cmakein	changed	7.7%	diff
src/external/boost/CMakeLists.txt	added
src/external/build-fftw/CMakeLists.txt	changed	2.1%	diff
src/external/clFFT/src/CMakeLists.txt	changed	8.9%	diff
src/external/CMakeLists.txt	changed	18.7%	diff
src/external/googletest/CMakeLists.txt	changed	10.8%	diff
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src/external/googletest/googletest/cmake/internal_utils.cmake	changed	37.3%	diff
src/external/googletest/googletest/CMakeLists.txt	changed	45.1%	diff
src/gromacs/analysisdata/CMakeLists.txt	changed	6.7%	diff
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src/gromacs/applied_forces/CMakeLists.txt	changed	14.0%	diff
src/gromacs/applied_forces/densityfitting/CMakeLists.txt	added
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src/gromacs/applied_forces/tests/CMakeLists.txt	changed	13.9%	diff
src/gromacs/awh/CMakeLists.txt	moved	37.4%	diff
src/gromacs/applied_forces/awh/CMakeLists.txt	moved	37.4%	diff
src/gromacs/awh/tests/CMakeLists.txt	moved	10.8%	diff
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src/gromacs/CMakeLists.txt	changed	19.4%	diff
src/gromacs/commandline/tests/CMakeLists.txt	changed	14.6%	diff
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src/gromacs/correlationfunctions/tests/CMakeLists.txt	changed	11.8%	diff
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src/gromacs/fft/tests/CMakeLists.txt	changed	6.8%	diff
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src/gromacs/gmxana/tests/CMakeLists.txt	changed	20.4%	diff
src/gromacs/gmxlib/CMakeLists.txt	changed	7.1%	diff
src/gromacs/gmxlib/nonbonded/CMakeLists.txt	changed	8.1%	diff
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src/gromacs/gpu_utils/CMakeLists.txt	changed	35.1%	diff
src/gromacs/gpu_utils/tests/CMakeLists.txt	changed	47.8%	diff
src/gromacs/gromacs-config.cmake.cmakein	changed	5.6%	diff
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src/gromacs/hardware/tests/CMakeLists.txt	changed	11.6%	diff
src/gromacs/InstallLibInfo.cmake	changed	2.0%	diff
src/gromacs/linearalgebra/CMakeLists.txt	changed	4.7%	diff
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src/gromacs/tables/tests/CMakeLists.txt	changed	7.2%	diff
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src/gromacs/taskassignment/tests/CMakeLists.txt	changed	7.1%	diff
src/gromacs/tools/tests/CMakeLists.txt	changed	16.1%	diff
src/gromacs/topology/tests/CMakeLists.txt	changed	10.5%	diff
src/gromacs/trajectoryanalysis/CMakeLists.txt	changed	6.8%	diff
src/gromacs/trajectoryanalysis/tests/CMakeLists.txt	changed	29.4%	diff
src/gromacs/utility/baseversion-gen.cpp.cmakein	changed	6.7%	diff
src/gromacs/utility/CMakeLists.txt	changed	13.8%	diff
src/gromacs/utility/tests/CMakeLists.txt	changed	35.5%	diff
src/programs/CMakeLists.txt	changed	24.7%	diff
src/programs/mdrun/tests/CMakeLists.txt	changed	82.6%	diff
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src/testutils/TestMacros.cmake	changed	55.4%	diff
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Configuration Files (all 1):

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admin/uncrustify.cfg	removed

Initialization Files (2 of 4):

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python_packaging/src/test/pytest.ini	added
python_packaging/test/pytest.ini	changed	84.2%	diff

JSON Files (3 of 7):

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python_packaging/src/gmxapi/gmxconfig.json.in	added
tests/physicalvalidation/systems.json	changed	18.8%	diff
tests/physicalvalidation/systems_d.json	changed	10.2%	diff

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src/gromacs/selection/scanner.l	changed	2.6%	diff

Makefiles (1 of 3):

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Man Pages (all 100):

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docs/man/gmx-anaeig.1	changed	1.5%	diff
docs/man/gmx-analyze.1	changed	1.2%	diff
docs/man/gmx-angle.1	changed	2.4%	diff
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docs/man/gmx-bar.1	changed	1.6%	diff
docs/man/gmx-bundle.1	changed	3.1%	diff
docs/man/gmx-check.1	changed	2.8%	diff
docs/man/gmx-chi.1	changed	2.9%	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	32.3%	diff
docs/man/gmx-convert-trj.1	changed	4.1%	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
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docs/man/gmx-pme_error.1	changed	5.5%	diff
docs/man/gmx-polystat.1	changed	3.4%	diff
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docs/man/gmx-rama.1	changed	7.2%	diff
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Pkg-config Files (2 of 3):

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src/external/googletest/googletest/cmake/gtest.pc.in	added
src/external/googletest/googletest/cmake/gtest_main.pc.in	added

XML Documents (598 of 1276):

Name	Status	Delta	Visual Diff
api/nblib/listed_forces/tests/refdata/FourCenter_ProperDihedralTest_CheckListed_0.xml	added
api/nblib/listed_forces/tests/refdata/FourCenter_ProperDihedralTest_CheckListed_1.xml	added
api/nblib/listed_forces/tests/refdata/FourCenter_ProperDihedralTest_CheckListed_2.xml	added
api/nblib/listed_forces/tests/refdata/ListedExampleData_CanReduceEnergies.xml	added
api/nblib/listed_forces/tests/refdata/ListedExampleData_CanReduceForces.xml	added
api/nblib/listed_forces/tests/refdata/ListedExampleData_ComputeHarmonicAngleEnergies.xml	added
api/nblib/listed_forces/tests/refdata/ListedExampleData_ComputeHarmonicAngleForces.xml	added
api/nblib/listed_forces/tests/refdata/ListedExampleData_ComputeHarmonicBondEnergies.xml	added
api/nblib/listed_forces/tests/refdata/ListedExampleData_ComputeHarmonicBondForces.xml	added
api/nblib/listed_forces/tests/refdata/ThreeCenter_HarmonicAngleTest_CheckListed_0.xml	added
api/nblib/listed_forces/tests/refdata/ThreeCenter_HarmonicAngleTest_CheckListed_1.xml	added
api/nblib/listed_forces/tests/refdata/ThreeCenter_HarmonicAngleTest_CheckListed_2.xml	added
api/nblib/listed_forces/tests/refdata/TwoCenter_HarmonicBondTest_CheckListed_0.xml	added
api/nblib/listed_forces/tests/refdata/TwoCenter_HarmonicBondTest_CheckListed_1.xml	added
api/nblib/listed_forces/tests/refdata/TwoCenter_HarmonicBondTest_CheckListed_2.xml	added
api/nblib/tests/refdata/NBlibTest_ArgonForcesAreCorrect.xml	added
api/nblib/tests/refdata/NBlibTest_SpcMethanolForcesAreCorrect.xml	added
api/nblib/util/tests/refdata/NBlibTest_GeneratedVelocitiesAreCorrect.xml	added
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_0. xml	added
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_1. xml	added
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_2. xml	added
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_3. xml	added
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_4. xml	added
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_5. xml	added
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_6. xml	added
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_7. xml	added
src/gromacs/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_0.xml	moved	19.5%	diff
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_0.xml	moved	19.5%	diff
src/gromacs/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_1.xml	moved	19.5%	diff
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_1.xml	moved	19.5%	diff
src/gromacs/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_2.xml	moved	34.6%	diff
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_2.xml	moved	34.6%	diff
src/gromacs/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_3.xml	moved	34.6%	diff
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src/gromacs/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_4.xml	moved	19.4%	diff
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src/gromacs/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_5.xml	moved	19.4%	diff
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src/gromacs/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_6.xml	moved	34.5%	diff
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_6.xml	moved	34.5%	diff
src/gromacs/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_7.xml	moved	34.5%	diff
src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_7.xml	moved	34.5%	diff
src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_10.xml	changed	55.9%	diff
src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_100.xml	removed
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src/testutils/simulationdatabase/freeenergy/transformAtoB/conf.gro	added
src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp	added
src/testutils/simulationdatabase/freeenergy/transformAtoB/topol.top	added
src/testutils/simulationdatabase/freeenergy/vdwalone/conf.gro	added
src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp	added
src/testutils/simulationdatabase/freeenergy/vdwalone/topol.top	added
src/testutils/simulationdatabase/lysozyme.pdb	changed	10.3%	diff
tests/physicalvalidation/systems/ens_argon_md_verlet_pme_vr_cr/input/system.gro	added
tests/physicalvalidation/systems/ens_argon_md_verlet_pme_vr_cr/input/system.mdp	added
tests/physicalvalidation/systems/ens_argon_md_verlet_pme_vr_cr/input/system.top	added
tests/physicalvalidation/systems/ens_water_md_verlet_settle_pme_vr_cr/input/system.gro	added
tests/physicalvalidation/systems/ens_water_md_verlet_settle_pme_vr_cr/input/system.mdp	added
tests/physicalvalidation/systems/ens_water_md_verlet_settle_pme_vr_cr/input/system.top	added

Other Files (5 of 27):

Name	Status	Delta	Visual Diff
src/testutils/simulationdatabase/freeenergy/relative-position-restraints/no-nb-gpu-support	added
src/testutils/simulationdatabase/freeenergy/relative/no-nb-gpu-support	added
src/testutils/simulationdatabase/freeenergy/restraints/no-nb-gpu-support	added
src/testutils/simulationdatabase/freeenergy/simtemp/no-nb-gpu-support	added
src/testutils/simulationdatabase/freeenergy/vdwalone/no-nb-gpu-support	added

Packages Compared:

gromacs-2020.5.tar.gz
gromacs-2021.tar.gz

"Fossies" - the Fresh Open Source Software Archive

Source code changes report for "gromacs" between the packages
gromacs-2020.5.tar.gz and gromacs-2021.tar.gz

Summary:

Related Informations:

Changes In Files (According File Type):

Header Files (733 of 1369):

C Programs (90 of 268):

C++ Programs (832 of 1585):

Python Programs (43 of 106):

Shell Programs (14 of 38):

Python Compiled Programs (all 3):

Automake Files (3 of 9):

CMake Files (165 of 263):

Configuration Files (all 1):

Initialization Files (2 of 4):

JSON Files (3 of 7):

Lex Programs (all 1):

Makefiles (1 of 3):

Man Pages (all 100):

Pkg-config Files (2 of 3):

XML Documents (598 of 1276):

Yacc Programs (all 1):

Doxygen Files (1 of 12):

PostScript Files (all 6):

RST Files (81 of 215):

Data Files (10 of 57):

Image Files (12 of 19):

PDF Files (1 of 76):

Vector Image Files (9 of 119):

Directories (70 of 407):

Information Files (1 of 7):

Licenses (3 of 8):

Readme Files (14 of 33):

Text Files (94 of 564):

Other Files (5 of 27):

Packages Compared:

"Fossies" - the Fresh Open Source Software Archive

Source code changes report for "gromacs" between the packagesgromacs-2020.5.tar.gz and gromacs-2021.tar.gz

Summary:

Related Informations:

Changes In Files (According File Type):

Header Files (733 of 1369):

C Programs (90 of 268):

C++ Programs (832 of 1585):

Python Programs (43 of 106):

Shell Programs (14 of 38):

Python Compiled Programs (all 3):

Automake Files (3 of 9):

CMake Files (165 of 263):

Configuration Files (all 1):

Initialization Files (2 of 4):

JSON Files (3 of 7):

Lex Programs (all 1):

Makefiles (1 of 3):

Man Pages (all 100):

Pkg-config Files (2 of 3):

XML Documents (598 of 1276):

Yacc Programs (all 1):

Doxygen Files (1 of 12):

PostScript Files (all 6):

RST Files (81 of 215):

Data Files (10 of 57):

Image Files (12 of 19):

PDF Files (1 of 76):

Vector Image Files (9 of 119):

Directories (70 of 407):

Information Files (1 of 7):

Licenses (3 of 8):

Readme Files (14 of 33):

Text Files (94 of 564):

Other Files (5 of 27):

Packages Compared:

Source code changes report for "gromacs" between the packages
gromacs-2020.5.tar.gz and gromacs-2021.tar.gz