"Fossies" - the Fresh Open Source Software Archive  

Source code changes report for "CP2K" between the packages
cp2k-5.1.tar.bz2 and cp2k-6.1.tar.bz2

About: CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems (written in Fortran 2003).

Summary:

The "CP2K" source code changed by about 2.3% and now consists of 5930 regular files (+112), 12 symbolic links (+12) and 412 directories (+19).

Related Informations:

None found by Fossies.

Changes In Files (According File Type):

File TypeTotalAddedRemovedChanged
Header file 46 0 0 27
C program 25 0 0 24
C++ program 14 0 0 3
Fortran program 1181 34 5 1095
Perl program 3 0 0 1
Python program 56 7 8 9
Shell program 74 11 0 10
Automake file 2 0 0 0
Configuration file 17 0 0 1
JavaScript file 2 0 0 0
Lisp program 1 0 0 0
Makefile 82 6 16 17
SGML document 5 0 0 0
Symbolic link 12 12 0 0
XML document 5 0 0 0
CSS style sheet 1 0 0 0
DOS Batch file 231 17 0 3
Doxygen file 1 0 0 1
Font file 1 0 0 0
Gettext file 55 0 0 0
HTML page 3 0 0 2
Include file 59 5 0 7
Molecule spec file 103 1 0 0
Parameter file 1 0 0 0
RST file 2 0 0 0
XML style sheet 4 0 0 0
Data file 9 1 0 1
Image file 7 0 0 0
Vector Image file 2 0 0 0
Directory 413 20 1 0
Archive 6 0 0 0
Change log 2 0 0 0
Information file 543 15 0 47
License 3 0 0 1
Readme file 36 1 0 1
Text file 3386 52 9 177
Total Files6393182391427



Header Files (27 of 46):

NameStatusDeltaVisual Diff
src/acc/cuda/acc_cuda_error.h changed 21.8% diff
src/acc/include/acc.h changed 5.0% diff
src/acc/mic/libmicacc.h changed 11.2% diff
src/acc/opencl/acc_opencl_dev.h changed 8.1% diff
src/acc/opencl/acc_opencl_error.h changed 12.6% diff
src/acc/opencl/acc_opencl_mem.h changed 10.7% diff
src/acc/opencl/acc_opencl_stream.h changed 14.3% diff
src/dbcsr/libsmm_acc/include/libsmm_acc.h changed 11.2% diff
src/dbcsr/libsmm_acc/libclsmm/libclsmm.h changed 8.4% diff
src/dbcsr/libsmm_acc/libcusmm/kernels/cusmm_common.h changed 3.9% diff
src/dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_largeDB1.h changed 0.8% diff
src/dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_largeDB2.h changed 0.8% diff
src/dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_medium.h changed 0.6% diff
src/dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_small.h changed 1.6% diff
src/dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_tiny.h changed 2.2% diff
src/dbcsr/libsmm_acc/libcusmm/kernels/cusmm_transpose.h changed 7.5% diff
src/dbcsr/libsmm_acc/libcusmm/libcusmm.h changed 11.7% diff
src/dbcsr/libsmm_acc/libcusmm/libcusmm_benchmark.h changed 5.6% diff
src/dbcsr/libsmm_acc/libmicsmm/libmicsmm.h changed 3.2% diff
src/motion/gopt_f77_methods.h changed 4.6% diff
src/pw/cuda/fft_cuda.h changed 3.9% diff
src/pw/cuda/fft_cuda_internal.h changed 5.3% diff
src/pw/cuda/fft_cuda_utils.h changed 17.5% diff
src/pw/cuda/pw_cuda.h changed 2.2% diff
src/pw/cuda/pw_cuda_utils.h changed 6.1% diff
src/semi_empirical_int_debug.h changed 0.9% diff
src/start/libcp2k.h changed 25.5% diff

C Programs (24 of 25):

NameStatusDeltaVisual Diff
src/acc/cuda/acc_cuda_dev.cu changed 5.4% diff
src/acc/cuda/acc_cuda_error.cu changed 10.9% diff
src/acc/cuda/acc_cuda_event.cu changed 2.3% diff
src/acc/cuda/acc_cuda_mem.cu changed 1.5% diff
src/acc/cuda/acc_cuda_stream.cu changed 3.3% diff
src/acc/mic/libmicacc.c changed 1.9% diff
src/acc/opencl/acc_opencl_dev.c changed 0.8% diff
src/acc/opencl/acc_opencl_error.c changed 9.5% diff
src/acc/opencl/acc_opencl_event.c changed 1.4% diff
src/acc/opencl/acc_opencl_mem.c changed 0.3% diff
src/acc/opencl/acc_opencl_stream.c changed 1.6% diff
src/common/cuda_nvtx_cu.cu changed 3.3% diff
src/common/list.fypp changed 1.4% diff
src/dbcsr/libsmm_acc/libclsmm/kernels/clsmm_common.cl changed 0.9% diff
src/dbcsr/libsmm_acc/libclsmm/libclsmm.c changed 0.4% diff
src/dbcsr/libsmm_acc/libcusmm/libcusmm_benchmark.cu changed 1.9% diff
src/dbcsr/libsmm_acc/libcusmm/libcusmm_unittest.cu changed 4.6% diff
src/pw/cuda/fft_cuda_utils.cu changed 4.0% diff
src/pw/cuda/fft_cuda_z.cu changed 0.6% diff
src/pw/cuda/pw_cuda_utils.cu changed 1.4% diff
src/pw/cuda/pw_cuda_z.cu changed 0.2% diff
src/sockets.c changed 0.7% diff
src/start/libcp2k_unittest.c changed 2.7% diff
tools/hfx_tools/contraction/templates/header changed 5.8% diff

C++ Programs (3 of 14):

NameStatusDeltaVisual Diff
src/dbcsr/libsmm_acc/libmicsmm/libmicsmm.cpp changed 12.0% diff
src/dbcsr/libsmm_acc/libmicsmm/libmicsmm_process.cpp changed 0.7% diff
src/dbcsr/libsmm_acc/libmicsmm/libmicsmm_transpose.cpp changed 1.1% diff

Fortran Programs (1134 of 1181):

NameStatusDeltaVisual Diff
src/acc/acc_device.F changed 6.1% diff
src/acc/acc_devmem.F changed 1.3% diff
src/acc/acc_event.F changed 4.0% diff
src/acc/acc_hostmem.F changed 1.0% diff
src/acc/acc_stream.F changed 4.3% diff
src/admm_dm_methods.F changed 0.4% diff
src/admm_dm_types.F changed 2.1% diff
src/admm_methods.F changed 0.1% diff
src/admm_types.F changed 1.4% diff
src/admm_utils.F changed 1.3% diff
src/al_system_types.F changed 1.7% diff
src/almo_scf.F changed 0.2% diff
src/almo_scf_diis_types.F changed 0.6% diff
src/almo_scf_env_methods.F changed 0.5% diff
src/almo_scf_methods.F changed 0.1% diff
src/almo_scf_optimizer.F changed 0.04% diff
src/almo_scf_qs.F changed 0.1% diff
src/almo_scf_types.F changed 0.4% diff
src/aobasis/ai_angmom.F changed 0.2% diff
src/aobasis/ai_contraction.F changed 0.6% diff
src/aobasis/ai_contraction_sphi.F changed 1.1% diff
src/aobasis/ai_coulomb.F changed 0.2% diff
src/aobasis/ai_coulomb_test.F changed 1.9% diff
src/aobasis/ai_derivatives.F changed 0.6% diff
src/aobasis/ai_elec_field.F changed 0.6% diff
src/aobasis/ai_eri_debug.F changed 1.8% diff
src/aobasis/ai_fermi_contact.F changed 1.7% diff
src/aobasis/ai_kinetic.F changed 1.0% diff
src/aobasis/ai_moments.F changed 0.1% diff
src/aobasis/ai_onecenter.F changed 0.4% diff
src/aobasis/ai_oneelectron.F changed 32.3% diff
src/aobasis/ai_operator_ra2m.F changed 1.3% diff
src/aobasis/ai_operators_r12.F changed 0.8% diff
src/aobasis/ai_os_rr.F changed 1.5% diff
src/aobasis/ai_overlap.F changed 1.2% diff
src/aobasis/ai_overlap3.F changed 0.2% diff
src/aobasis/ai_overlap3_debug.F changed 2.5% diff
src/aobasis/ai_overlap_aabb.F changed 0.4% diff
src/aobasis/ai_overlap_debug.F changed 3.1% diff
src/aobasis/ai_overlap_ppl.F changed 85.6% diff
src/aobasis/ai_spin_orbit.F changed 0.9% diff
src/aobasis/ai_verfc.F changed 0.3% diff
src/aobasis/ao_util.F changed 4.1% diff
src/aobasis/aux_basis_set.F added
src/aobasis/basis_set_container_types.F changed 1.5% diff
src/aobasis/basis_set_types.F changed 0.5% diff
src/aobasis/orbital_pointers.F changed 26.1% diff
src/aobasis/orbital_symbols.F changed 2.8% diff
src/aobasis/orbital_transformation_matrices.F changed 11.3% diff
src/aobasis/soft_basis_set.F changed 0.8% diff
src/aobasis/sto_ng.F changed 0.2% diff
src/arnoldi/arnoldi_api.F changed 0.5% diff
src/arnoldi/arnoldi_data_methods.F changed 1.2% diff
src/arnoldi/arnoldi_geev.F changed 0.5% diff
src/arnoldi/arnoldi_methods.F changed 0.2% diff
src/arnoldi/arnoldi_types.F changed 2.7% diff
src/atom.F changed 2.1% diff
src/atom_admm_methods.F changed 0.4% diff
src/atom_basis.F changed 0.8% diff
src/atom_electronic_structure.F changed 0.3% diff
src/atom_energy.F changed 0.3% diff
src/atom_fit.F changed 1.3% diff
src/atom_grb.F changed 0.2% diff
src/atom_kind_orbitals.F changed 1.8% diff
src/atom_operators.F changed 0.2% diff
src/atom_optimization.F changed 1.1% diff
src/atom_output.F changed 4.5% diff
src/atom_pseudo.F changed 0.5% diff
src/atom_sgp.F changed 0.2% diff
src/atom_types.F changed 0.1% diff
src/atom_upf.F changed 0.3% diff
src/atom_utils.F changed 0.3% diff
src/atom_xc.F changed 0.2% diff
src/atomic_charges.F changed 1.0% diff
src/atoms_input.F changed 0.4% diff
src/auto_basis.F added
src/base/base_hooks.F changed 1.6% diff
src/base/kinds.F changed 2.3% diff
src/base/machine.F changed 3.9% diff
src/base/machine_internal.F changed 20.2% diff
src/base/machine_posix.f90 changed 25.7% diff
src/basis_set_output.F added
src/beta_gamma_psi.F changed 1.2% diff
src/block_p_types.F changed 9.1% diff
src/bse.F changed 0.4% diff
src/bsse.F changed 0.4% diff
src/call_collocate.f90 changed 100.0% diff
src/call_collocate_omp.f90 changed 100.0% diff
src/call_integrate.f90 changed 100.0% diff
src/cell_methods.F changed 0.6% diff
src/colvar_methods.F changed 0.1% diff
src/colvar_utils.F changed 0.4% diff
src/common/bessel_lib.F changed 2.2% diff
src/common/bibliography.F changed 3.8% diff
src/common/cg_test.F changed 1.5% diff
src/common/cp_array_sort.F changed 1.7% diff
src/common/cp_array_utils.F changed 1.1% diff
src/common/cp_error_handling.F changed 2.6% diff
src/common/cp_files.F changed 1.0% diff
src/common/cp_iter_types.F changed 0.8% diff
src/common/cp_log_handling.F changed 2.6% diff
src/common/cp_min_heap.F changed 1.5% diff
src/common/cp_para_env.F changed 1.1% diff
src/common/cp_para_types.F changed 2.7% diff
src/common/cp_result_methods.F changed 0.6% diff
src/common/cp_result_types.F changed 0.6% diff
src/common/cp_units.F changed 0.4% diff
src/common/cuda_profiling.F changed 2.0% diff
src/common/dict.F changed 1.0% diff
src/common/distribution_1d_types.F changed 1.0% diff
src/common/eigenvalueproblems.F changed 1.2% diff
src/common/erf_fn.F changed 18.2% diff
src/common/fparser.F changed 1.9% diff
src/common/gamma.F changed 3.5% diff
src/common/glob_matching.F changed 0.6% diff
src/common/kahan_sum.F changed 4.2% diff
src/common/lapack.F changed 4.0% diff
src/common/lebedev.F changed 0.4% diff
src/common/linear_systems.F changed 4.4% diff
src/common/list.F changed 3.0% diff
src/common/list_callstackentry.F changed 8.3% diff
src/common/list_routinereport.F changed 8.3% diff
src/common/list_routinestat.F changed 8.3% diff
src/common/list_timerenv.F changed 8.4% diff
src/common/mathconstants.F changed 2.8% diff
src/common/mathlib.F changed 1.3% diff
src/common/memory_utilities.F changed 9.5% diff
src/common/parallel_rng_types.F changed 0.4% diff
src/common/periodic_table.F changed 3.0% diff
src/common/physcon.F changed 0.9% diff
src/common/powell.F changed 0.2% diff
src/common/print_messages.F added
src/common/reference_manager.F changed 1.1% diff
src/common/sort_m.f90 changed 44.9% diff
src/common/spherical_harmonics.F changed 15.4% diff
src/common/splines.F changed 2.9% diff
src/common/string_table.F changed 1.9% diff
src/common/string_utilities.F changed 1.3% diff
src/common/structure_factor_types.F changed 7.7% diff
src/common/structure_factors.F changed 27.8% diff
src/common/termination.F removed
src/common/timings.F changed 1.1% diff
src/common/timings_base_type.F changed 3.5% diff
src/common/timings_report.F changed 0.6% diff
src/common/timings_types.F changed 4.9% diff
src/common/util.F changed 1.2% diff
src/common/whittaker.F changed 0.7% diff
src/common/xml_parser.F changed 1.8% diff
src/commutator_rkinetic.F changed 0.6% diff
src/commutator_rpnl.F changed 0.5% diff
src/constraint.F changed 0.2% diff
src/constraint_3x3.F changed 0.3% diff
src/constraint_4x6.F changed 0.2% diff
src/constraint_clv.F changed 0.3% diff
src/constraint_fxd.F changed 0.4% diff
src/constraint_util.F changed 1.9% diff
src/constraint_vsite.F changed 0.8% diff
src/core_ae.F changed 0.4% diff
src/core_ppl.F changed 45.8% diff
src/core_ppnl.F changed 0.4% diff
src/cp2k_debug.F changed 8.9% diff
src/cp2k_info.F changed 2.9% diff
src/cp_control_types.F changed 0.8% diff
src/cp_control_utils.F changed 2.1% diff
src/cp_dbcsr_cholesky.F changed 0.7% diff
src/cp_dbcsr_cp2k_link.F changed 2.0% diff
src/cp_dbcsr_diag.F changed 1.1% diff
src/cp_dbcsr_operations.F changed 0.2% diff
src/cp_dbcsr_output.F changed 0.3% diff
src/cp_ddapc.F changed 0.4% diff
src/cp_ddapc_forces.F changed 0.5% diff
src/cp_ddapc_methods.F changed 0.2% diff
src/cp_ddapc_types.F changed 0.4% diff
src/cp_ddapc_util.F changed 0.2% diff
src/cp_eri_mme_interface.F changed 0.3% diff
src/cp_external_control.F changed 0.9% diff
src/cp_gemm_interface.F changed 1.5% diff
src/cp_realspace_grid_cube.F changed 17.2% diff
src/cp_realspace_grid_init.F changed 2.0% diff
src/cp_spline_utils.F changed 0.9% diff
src/cp_subsys_methods.F changed 0.5% diff
src/cp_symmetry.F changed 1.2% diff
src/cryssym.F changed 0.5% diff
src/csvr_system_types.F changed 1.3% diff
src/csvr_system_utils.F changed 4.5% diff
src/ct_methods.F changed 0.1% diff
src/ct_types.F changed 0.5% diff
src/d3_poly.F changed 0.5% diff
src/dbcsr/base/array_types.F changed 2.7% diff
src/dbcsr/base/btree.F changed 0.4% diff
src/dbcsr/base/dbcsr_array_sort.F changed 1.7% diff
src/dbcsr/base/dbcsr_config.F changed 8.1% diff
src/dbcsr/base/dbcsr_methods.F changed 5.2% diff
src/dbcsr/base/dbcsr_toollib.F changed 2.0% diff
src/dbcsr/base/dbcsr_types.F changed 0.5% diff
src/dbcsr/base/hash_table.f90 renamed 77.6% diff
src/dbcsr/base/dbcsr_hash_table.f90
src/dbcsr/base/hash_table_types.f90 renamed 27.9% diff
src/dbcsr/base/dbcsr_hash_table_types.f90
src/dbcsr/block/dbcsr_block_access.F changed 4.1% diff
src/dbcsr/block/dbcsr_block_access.f90 changed 3.2% diff
src/dbcsr/block/dbcsr_block_operations.F changed 1.2% diff
src/dbcsr/block/dbcsr_block_operations.f90 changed 0.4% diff
src/dbcsr/block/dbcsr_data_operations.F changed 1.3% diff
src/dbcsr/block/dbcsr_index_operations.F changed 0.2% diff
src/dbcsr/block/dbcsr_iterator_operations.F changed 0.4% diff
src/dbcsr/block/dbcsr_iterator_operations.f90 changed 1.6% diff
src/dbcsr/block/dbcsr_work_operations.F changed 1.7% diff
src/dbcsr/block/dbcsr_work_operations.f90 changed 3.0% diff
src/dbcsr/data/dbcsr_data_methods.F changed 0.8% diff
src/dbcsr/data/dbcsr_data_methods_low.F changed 1.9% diff
src/dbcsr/data/dbcsr_data_methods_low.f90 changed 1.9% diff
src/dbcsr/data/dbcsr_data_types.F changed 1.5% diff
src/dbcsr/data/dbcsr_mem_methods.F changed 2.4% diff
src/dbcsr/data/dbcsr_ptr_util.F changed 2.1% diff
src/dbcsr/data/dbcsr_ptr_util.f90 changed 0.9% diff
src/dbcsr/dbcsr_api.F changed 1.3% diff
src/dbcsr/dbcsr_api.f90 changed 1.6% diff
src/dbcsr/dbcsr_example_1.F changed 1.9% diff
src/dbcsr/dbcsr_example_2.F changed 1.5% diff
src/dbcsr/dbcsr_example_3.F changed 1.2% diff
src/dbcsr/dbcsr_lib.F changed 2.1% diff
src/dbcsr/dbcsr_performance_driver.F changed 2.5% diff
src/dbcsr/dbcsr_performance_multiply.F changed 0.4% diff
src/dbcsr/dbcsr_test_add.F changed 0.7% diff
src/dbcsr/dbcsr_test_csr_conversions.F changed 1.0% diff
src/dbcsr/dbcsr_test_methods.F changed 0.6% diff
src/dbcsr/dbcsr_test_multiply.F changed 0.5% diff
src/dbcsr/dbcsr_tests.F changed 0.4% diff
src/dbcsr/dbcsr_unittest.F changed 0.7% diff
src/dbcsr/dist/dbcsr_dist_methods.F changed 2.1% diff
src/dbcsr/dist/dbcsr_dist_operations.F changed 0.6% diff
src/dbcsr/dist/dbcsr_min_heap.F changed 1.4% diff
src/dbcsr/dist/dbcsr_mp_methods.F changed 2.7% diff
src/dbcsr/dist/dbcsr_mp_operations.F changed 0.5% diff
src/dbcsr/dist/dbcsr_mp_operations.f90 changed 0.9% diff
src/dbcsr/dist/dbcsr_util.F changed 0.6% diff
src/dbcsr/mm/dbcsr_acc_operations.F changed 1.3% diff
src/dbcsr/mm/dbcsr_mm.F changed 1.1% diff
src/dbcsr/mm/dbcsr_mm_3d.F changed 0.4% diff
src/dbcsr/mm/dbcsr_mm_accdrv.F changed 1.6% diff
src/dbcsr/mm/dbcsr_mm_cannon.F changed 4.0% diff
src/dbcsr/mm/dbcsr_mm_cannon.f90 added
src/dbcsr/mm/dbcsr_mm_common.F changed 0.5% diff
src/dbcsr/mm/dbcsr_mm_csr.F changed 0.5% diff
src/dbcsr/mm/dbcsr_mm_dist_operations.F changed 0.2% diff
src/dbcsr/mm/dbcsr_mm_hostdrv.F changed 0.8% diff
src/dbcsr/mm/dbcsr_mm_hostdrv.f90 changed 0.8% diff
src/dbcsr/mm/dbcsr_mm_multrec.F changed 1.7% diff
src/dbcsr/mm/dbcsr_mm_multrec.f90 changed 9.0% diff
src/dbcsr/mm/dbcsr_mm_sched.F changed 0.3% diff
src/dbcsr/mm/dbcsr_mm_types.F changed 6.4% diff
src/dbcsr/mm/dbcsr_multiply_api.F changed 0.9% diff
src/dbcsr/ops/dbcsr_blas_operations.F changed 2.4% diff
src/dbcsr/ops/dbcsr_csr_conversions.F changed 2.7% diff
src/dbcsr/ops/dbcsr_io.F changed 0.3% diff
src/dbcsr/ops/dbcsr_operations.F changed 4.1% diff
src/dbcsr/ops/dbcsr_operations.f90 changed 39.4% diff
src/dbcsr/ops/dbcsr_transformations.F changed 0.1% diff
src/dbcsr_tensor/allocate_wrap.F changed 3.2% diff
src/dbcsr_tensor/array_list_methods.F changed 2.2% diff
src/dbcsr_tensor/dbcsr_tensor.F changed 25.6% diff
src/dbcsr_tensor/dbcsr_tensor_api.F added
src/dbcsr_tensor/dbcsr_tensor_block.F changed 0.7% diff
src/dbcsr_tensor/dbcsr_tensor_index.F changed 1.9% diff
src/dbcsr_tensor/dbcsr_tensor_reshape.F changed 0.9% diff
src/dbcsr_tensor/dbcsr_tensor_test.F changed 0.7% diff
src/dbcsr_tensor/dbcsr_tensor_types.F changed 0.9% diff
src/dbcsr_tensor/dbcsr_tensor_unittest.F changed 0.5% diff
src/dbcsrx/dbcsr_vector.F changed 0.2% diff
src/dbcsrx/hash_table.f90 changed 77.6% diff
src/dbcsrx/hash_table_types.f90 changed 27.9% diff
src/debug_os_integrals.F changed 0.4% diff
src/dft_plus_u.F changed 0.5% diff
src/distribution_2d_types.F changed 0.3% diff
src/distribution_methods.F changed 7.7% diff
src/dkh_main.F changed 0.1% diff
src/dm_ls_chebyshev.F changed 0.5% diff
src/dm_ls_scf.F changed 0.3% diff
src/dm_ls_scf_create.F changed 0.7% diff
src/dm_ls_scf_curvy.F changed 0.3% diff
src/dm_ls_scf_methods.F changed 0.9% diff
src/dm_ls_scf_qs.F changed 0.5% diff
src/dm_ls_scf_types.F changed 1.2% diff
src/domain_submatrix_methods.F changed 0.2% diff
src/domain_submatrix_types.F changed 4.6% diff
src/efield_utils.F changed 0.9% diff
src/eip_environment.F changed 0.9% diff
src/eip_environment_types.F changed 0.4% diff
src/eip_silicon.F changed 0.1% diff
src/embed_environment.F added
src/embed_main.F added
src/embed_types.F added
src/emd/rt_delta_pulse.F changed 0.5% diff
src/emd/rt_hfx_utils.F changed 1.5% diff
src/emd/rt_make_propagators.F changed 0.5% diff
src/emd/rt_propagation_methods.F changed 0.3% diff
src/emd/rt_propagation_output.F changed 1.7% diff
src/emd/rt_propagation_utils.F changed 0.4% diff
src/emd/rt_propagator_init.F changed 0.5% diff
src/environment.F changed 3.4% diff
src/eri_mme/eri_mme_error_control.F changed 0.5% diff
src/eri_mme/eri_mme_gaussian.F changed 1.5% diff
src/eri_mme/eri_mme_integrate.F changed 0.4% diff
src/eri_mme/eri_mme_lattice_summation.F changed 0.6% diff
src/eri_mme/eri_mme_test.F changed 0.7% diff
src/eri_mme/eri_mme_types.F changed 1.0% diff
src/eri_mme/eri_mme_util.F changed 4.1% diff
src/et_coupling.F changed 0.8% diff
src/et_coupling_proj.F added
src/et_coupling_types.F changed 1.8% diff
src/ewald_environment_types.F changed 0.5% diff
src/ewald_pw_methods.F changed 6.0% diff
src/ewald_pw_types.F changed 0.5% diff
src/ewald_spline_util.F changed 0.5% diff
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tests/QS/regtest-kg/H2_MD-3.inp changed 13.0% diff
tests/QS/regtest-kg/H2_MD.inp changed 15.9% diff
tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp changed 15.9% diff
tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp changed 15.7% diff
tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp changed 16.4% diff
tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp changed 16.3% diff
tests/QS/regtest-lrigpw-2/2H2O_dpa_1.inp added
tests/QS/regtest-lrigpw-2/2H2O_dpa_2.inp added
tests/QS/regtest-lrigpw-2/2H2O_dpa_3.inp added
tests/QS/regtest-lrigpw-2/2H2O_dpa_4.inp added
tests/QS/regtest-lrigpw-2/2H2O_dpa_5.inp added
tests/QS/regtest-lrigpw-2/2H2O_dpa_6.inp added
tests/QS/regtest-lrigpw/H2_tz2p_lri_diag.inp changed 4.4% diff
tests/QS/regtest-lrigpw/H2_tz2p_lri_ot.inp changed 4.1% diff
tests/QS/regtest-lrigpw/H2He_tz2p_lri.inp changed 6.9% diff
tests/QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp changed 6.0% diff
tests/QS/regtest-lrigpw/H2O_lri_molopt.inp changed 7.8% diff
tests/QS/regtest-lrigpw/H2O_lri_ppl.inp added
tests/QS/regtest-lrigpw/H2O_lri_shg.inp changed 5.7% diff
tests/QS/regtest-lrigpw/H2O_lri_stress.inp changed 5.4% diff
tests/QS/regtest-lrigpw/O2_debug_ints.inp changed 3.2% diff
tests/QS/regtest-lrigpw/O2_opt_lribas.inp changed 3.3% diff
tests/QS/regtest-lrigpw/O2_opt_lribas_contract.inp changed 3.5% diff
tests/QS/regtest-ls-rtp/emd-KG.inp changed 10.2% diff
tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp changed 1.1% diff
tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp changed 1.5% diff
tests/QS/regtest-mp2-4/H2O_ADMM_MP2.inp changed 19.0% diff
tests/QS/regtest-mp2-grad/CH3_dyn_screen.inp changed 3.3% diff
tests/QS/regtest-mp2-grad/H2_H2_no_freeHFX.inp changed 2.1% diff
tests/QS/regtest-mp2-grad/H2O_grad_gpw.inp changed 3.6% diff
tests/QS/regtest-mp2-grad/H2O_grad_mme.inp changed 3.4% diff
tests/QS/regtest-mp2-grad/H2O_MD_mme.inp changed 4.6% diff
tests/QS/regtest-mp2-grad/MOM_MP2_geoopt.inp changed 3.5% diff
tests/QS/regtest-mp2-grad/O2_dyn.inp changed 1.9% diff
tests/QS/regtest-mp2-grad/O2_dyn_mme.inp changed 1.9% diff
tests/QS/regtest-mp2-stress/CH3_stress_an.inp changed 3.2% diff
tests/QS/regtest-mp2-stress/H2_stress_num.inp changed 1.9% diff
tests/QS/regtest-mp2-stress/H2_stress_num_mme.inp changed 1.9% diff
tests/QS/regtest-mp2-stress/H2O_stress_an.inp changed 3.4% diff
tests/QS/regtest-mp2-stress/H2O_stress_numdiag_mme.inp changed 3.5% diff
tests/QS/regtest-optbas/opt-1.inp changed 1.4% diff
tests/QS/regtest-pod/ethylene-pbe-4A.inp added
tests/QS/regtest-pod/furane-pbe-4A.inp added
tests/QS/regtest-pod/hellium-pbe-3A.inp added
tests/QS/regtest-pod/hellium-pbe-4A.inp added
tests/QS/regtest-pod/hellium-pbe-5A.inp added
tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp changed 4.6% diff
tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp changed 4.5% diff
tests/QS/regtest-ri-mp2/opt_basis_O_ext_init.inp changed 2.1% diff
tests/QS/regtest-ri-mp2/RI_MP2_CH3.inp changed 4.7% diff
tests/QS/regtest-ri-mp2/RI_MP2_CH3_auto.inp added
tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp changed 4.7% diff
tests/QS/regtest-ri-mp2/RI_MP2_H2O_MME.inp changed 4.7% diff
tests/QS/regtest-ri-mp2/RI_MP2_H2O_NONORTHO_MME.inp changed 4.7% diff
tests/QS/regtest-ri-rpa/RI_RPA_CH3.inp changed 4.3% diff
tests/QS/regtest-ri-rpa/RI_RPA_H2O.inp changed 4.4% diff
tests/QS/regtest-ri-rpa/RI_RPA_H2O_im_time_minimax.inp changed 4.4% diff
tests/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp changed 4.3% diff
tests/QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp changed 4.2% diff
tests/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric.inp changed 4.4% diff
tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0.inp changed 3.9% diff
tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0_ADMM1.inp changed 9.0% diff
tests/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp changed 4.4% diff
tests/QS/regtest-ri-rpa/RI_RPA_minimax_H_atom.inp changed 2.8% diff
tests/QS/regtest-rma-3D/H2O_grad_gpw.inp changed 3.5% diff
tests/QS/regtest-rma/H2O_grad_gpw.inp changed 3.6% diff
tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_2x_H2_check_filtering.inp changed 2.1% diff
tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3.inp changed 3.8% diff
tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_check_PAOs.inp changed 3.1% diff
tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_filtering.inp changed 3.8% diff
tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_group_sizes.inp changed 3.3% diff
tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard.inp changed 3.9% diff
tests/QS/regtest-sparsity/Ar-ref-3.inp changed 4.5% diff
tests/QS/regtest-sparsity/Ar-ref-4.inp changed 4.5% diff
tools/conventions/conventions.supp changed 16.4% diff
tools/docker/exe_psmp/Dockerfile.psmp added
tools/docker/regtest/Dockerfile added
tools/docker/test_aiida/Dockerfile added
tools/docker/test_ase/Dockerfile added
tools/docker/test_conventions/Dockerfile added
tools/docker/test_formatting/Dockerfile added
tools/docker/test_i-pi/Dockerfile added
tools/docker/test_python/Dockerfile added
tools/docker/test_scaling/Dockerfile added
tools/toolchain/Dockerfile changed 73.5% diff
tools/toolchain/scripts/checksums.sha256 changed 17.2% diff

Packages Compared:

cp2k-5.1.tar.bz2
cp2k-6.1.tar.bz2


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