"Fossies" - the Fresh Open Source Software Archive  

Source code changes report for "CP2K" between the packages
cp2k-3.0.tar.gz and cp2k-4.1.tar.gz

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 25.1% and now consists of 6090 files.

Related Informations:

None found by Fossies.

Changes In Files (According File Type):

File TypeTotalAddedRemovedChanged
Header file 49 1 2 27
C program 29 1 0 26
C++ program 14 0 0 3
Fortran program 1239 61 13 1085
Perl program 3 0 0 1
Python program 54 12 5 30
Shell program 64 33 1 3
Automake file 2 0 0 0
Configuration file 16 1 0 1
JavaScript file 2 0 0 0
Lisp program 1 0 0 0
Makefile 82 2 1 23
SGML document 2 2 0 0
XML document 5 0 0 0
CSS style sheet 1 0 0 0
DOS Batch file 127 8 0 17
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 17 0 0 0
Molecule spec file 87 5 0 0
Parameter file 1 0 0 0
RST file 2 0 0 0
XML style sheet 4 0 0 0
Data file 8 0 0 1
Image file 7 0 0 0
Vector Image file 2 0 0 0
Directory 374 16 1 0
Archive 6 5 0 0
Change log 2 0 0 1
Information file 487 22 1 83
License 3 0 0 1
Readme file 34 4 0 1
Text file 3306 143 6 98
Total Files6090316301404



Header Files (30 of 49):

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 5.1% diff
src/dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_largeDB.h changed 0.8% diff
src/dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_largeDB2.h changed 0.7% diff
src/dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_medium.h changed 0.7% diff
src/dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_small.h changed 1.9% diff
src/dbcsr/libsmm_acc/libcusmm/kernels/cusmm_dnt_tiny.h changed 1.7% 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 79.5% diff
src/dbcsr/libsmm_acc/libmicsmm/libmicsmm.hpp removed
src/ewalds_multipole_debug.h changed 1.7% 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 5.4% 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/f77_int.h removed
src/start/libcp2k.h added

C Programs (27 of 29):

NameStatusDeltaVisual Diff
src/acc/cuda/acc_cuda_dev.cu changed 5.4% diff
src/acc/cuda/acc_cuda_error.cu changed 11.9% 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/cp_array_sort__nametype1_.template changed 16.4% diff
src/common/cp_array_utils__nametype1_.template changed 18.6% diff
src/common/cp_linked_list__nametype1_.template changed 18.6% diff
src/common/cuda_nvtx_cu.cu changed 3.3% diff
src/common/dict__keytype___valuetype_.template changed 16.8% diff
src/common/list__valuetype_.template changed 22.1% diff
src/dbcsr/libsmm_acc/libclsmm/libclsmm.c changed 0.4% diff
src/dbcsr/libsmm_acc/libcusmm/libcusmm_benchmark.cu changed 0.8% 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 7.4% diff
src/pw/cuda/pw_cuda_z.cu changed 0.2% diff
src/start/libcp2k_unittest.c added
src/subsys/_el_typename__list_types.template changed 22.3% 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 15.8% diff
src/dbcsr/libsmm_acc/libmicsmm/libmicsmm_process.cpp changed 1.0% diff
src/dbcsr/libsmm_acc/libmicsmm/libmicsmm_transpose.cpp changed 1.5% diff

Fortran Programs (1159 of 1239):

NameStatusDeltaVisual Diff
src/acc/acc_device.F changed 93.0% diff
src/acc/acc_devmem.F changed 88.8% diff
src/acc/acc_devmem_c4.f90 changed 25.5% diff
src/acc/acc_devmem_c8.f90 changed 25.5% diff
src/acc/acc_devmem_i4.f90 changed 25.6% diff
src/acc/acc_devmem_i8.f90 changed 25.6% diff
src/acc/acc_devmem_r4.f90 changed 25.7% diff
src/acc/acc_devmem_r8.f90 changed 25.7% diff
src/acc/acc_event.F changed 94.8% diff
src/acc/acc_hostmem.F changed 82.6% diff
src/acc/acc_hostmem_c.f90 changed 28.1% diff
src/acc/acc_hostmem_d.f90 changed 28.2% diff
src/acc/acc_hostmem_i.f90 changed 28.2% diff
src/acc/acc_hostmem_l.f90 changed 28.2% diff
src/acc/acc_hostmem_r.f90 changed 28.2% diff
src/acc/acc_hostmem_z.f90 changed 28.1% diff
src/acc/acc_kinds.F changed 100.0% diff
src/acc/acc_stream.F changed 90.3% diff
src/admm_dm_methods.F changed 100.0% diff
src/admm_dm_types.F changed 100.0% diff
src/admm_methods.F changed 99.4% diff
src/admm_types.F changed 98.7% diff
src/admm_utils.F changed 100.0% diff
src/al_system_types.F changed 95.7% diff
src/almo_scf.F changed 100.0% diff
src/almo_scf_diis_types.F changed 100.0% diff
src/almo_scf_methods.F changed 97.2% diff
src/almo_scf_optimizer.F changed 96.9% diff
src/almo_scf_qs.F changed 98.2% diff
src/almo_scf_types.F changed 100.0% diff
src/aobasis/ai_angmom.F changed 100.0% diff
src/aobasis/ai_construct_shg.F added
src/aobasis/ai_contraction.F changed 85.5% diff
src/aobasis/ai_contraction_sphi.F added
src/aobasis/ai_coulomb.F changed 100.0% diff
src/aobasis/ai_coulomb_test.F changed 100.0% diff
src/aobasis/ai_derivatives.F changed 100.0% diff
src/aobasis/ai_elec_field.F changed 90.7% diff
src/aobasis/ai_eri_debug.F changed 100.0% diff
src/aobasis/ai_fermi_contact.F changed 78.4% diff
src/aobasis/ai_kinetic.F changed 94.2% diff
src/aobasis/ai_moments.F changed 100.0% diff
src/aobasis/ai_onecenter.F changed 83.8% diff
src/aobasis/ai_oneelectron.F changed 96.3% diff
src/aobasis/ai_operator_ra2m.F added
src/aobasis/ai_operators_r12.F added
src/aobasis/ai_os_rr.F changed 100.0% diff
src/aobasis/ai_overlap.F changed 100.0% diff
src/aobasis/ai_overlap3.F changed 100.0% diff
src/aobasis/ai_overlap3_debug.F changed 98.0% diff
src/aobasis/ai_overlap_aabb.F changed 97.4% diff
src/aobasis/ai_overlap_debug.F changed 97.7% diff
src/aobasis/ai_overlap_ppl.F changed 86.4% diff
src/aobasis/ai_s_contract_shg.F added
src/aobasis/ai_shg_overlap.F removed
src/aobasis/ai_spin_orbit.F changed 83.9% diff
src/aobasis/ai_verfc.F changed 93.6% diff
src/aobasis/ao_util.F changed 100.0% diff
src/aobasis/basis_set_container_types.F changed 100.0% diff
src/aobasis/basis_set_types.F changed 100.0% diff
src/aobasis/orbital_pointers.F changed 91.8% diff
src/aobasis/orbital_symbols.F changed 91.5% diff
src/aobasis/orbital_transformation_matrices.F changed 97.2% diff
src/aobasis/soft_basis_set.F changed 100.0% diff
src/aobasis/sto_ng.F changed 100.0% diff
src/atom.F changed 100.0% diff
src/atom_admm_methods.F added
src/atom_basis.F changed 100.0% diff
src/atom_electronic_structure.F changed 100.0% diff
src/atom_energy.F changed 100.0% diff
src/atom_fit.F changed 100.0% diff
src/atom_kind_orbitals.F changed 100.0% diff
src/atom_operators.F changed 100.0% diff
src/atom_optimization.F changed 100.0% diff
src/atom_output.F changed 100.0% diff
src/atom_pseudo.F changed 100.0% diff
src/atom_types.F changed 100.0% diff
src/atom_upf.F added
src/atom_utils.F changed 100.0% diff
src/atom_xc.F changed 100.0% diff
src/atomic_charges.F changed 95.5% diff
src/atoms_input.F changed 100.0% diff
src/base/base_hooks.F changed 100.0% diff
src/base/kinds.F changed 85.2% diff
src/base/machine.F changed 42.7% diff
src/base/machine_internal.F changed 95.8% diff
src/base/machine_posix.f90 changed 13.1% diff
src/beta_gamma_psi.F changed 33.8% diff
src/block_p_types.F changed 94.9% diff
src/bsse.F changed 100.0% diff
src/cell_methods.F changed 100.0% diff
src/colvar_methods.F changed 100.0% diff
src/colvar_utils.F changed 99.6% diff
src/common/bessel_lib.F changed 100.0% diff
src/common/bibliography.F changed 100.0% diff
src/common/cg_test.F changed 100.0% diff
src/common/cp_array_sort_i4.F changed 78.2% diff
src/common/cp_array_sort_i8.F changed 78.2% diff
src/common/cp_array_sort_r.F changed 78.0% diff
src/common/cp_array_utils_i.F changed 70.3% diff
src/common/cp_array_utils_logical.F changed 70.2% diff
src/common/cp_array_utils_r.F changed 70.3% diff
src/common/cp_error_handling.F changed 99.1% diff
src/common/cp_files.F changed 99.8% diff
src/common/cp_iter_types.F changed 100.0% diff
src/common/cp_log_handling.F changed 78.6% diff
src/common/cp_para_env.F changed 88.1% diff
src/common/cp_para_types.F changed 56.9% diff
src/common/cp_result_methods.F changed 94.3% diff
src/common/cp_result_types.F changed 95.4% diff
src/common/cp_units.F changed 100.0% diff
src/common/cuda_profiling.F changed 99.7% diff
src/common/dict.F changed 98.7% diff
src/common/dict_i4tuple_callstat.F changed 84.9% diff
src/common/dict_str_i4.F changed 86.4% diff
src/common/distribution_1d_types.F changed 83.8% diff
src/common/eigenvalueproblems.F changed 99.2% diff
src/common/erf_fn.F changed 19.9% diff
src/common/fparser.F changed 90.5% diff
src/common/gamma.F changed 69.5% diff
src/common/glob_matching.F changed 78.6% diff
src/common/kahan_sum.F changed 100.0% diff
src/common/lapack.F changed 90.5% diff
src/common/lebedev.F changed 94.9% diff
src/common/linear_systems.F changed 86.4% diff
src/common/list.F changed 100.0% diff
src/common/list_callstackentry.F changed 82.6% diff
src/common/list_routinereport.F changed 82.0% diff
src/common/list_routinestat.F changed 82.6% diff
src/common/list_timerenv.F changed 84.5% diff
src/common/mathconstants.F changed 100.0% diff
src/common/mathlib.F changed 95.2% diff
src/common/memory_utilities.F changed 78.7% diff
src/common/parallel_rng_types.F changed 96.3% diff
src/common/periodic_table.F changed 100.0% diff
src/common/physcon.F changed 71.8% diff
src/common/powell.F changed 11.6% diff
src/common/reference_manager.F changed 36.3% diff
src/common/spherical_harmonics.F changed 100.0% diff
src/common/string_table.F changed 80.8% diff
src/common/string_utilities.F changed 89.7% diff
src/common/structure_factor_types.F changed 100.0% diff
src/common/structure_factors.F changed 99.0% diff
src/common/termination.F changed 81.5% diff
src/common/timings.F changed 95.1% diff
src/common/timings_base_type.F changed 94.1% diff
src/common/timings_report.F changed 99.2% diff
src/common/timings_types.F changed 90.4% diff
src/common/util.F changed 87.1% diff
src/common/whittaker.F changed 95.0% diff
src/common/xml_parser.F changed 81.8% diff
src/commutator_rkinetic.F added
src/commutator_rpnl.F added
src/constraint.F changed 100.0% diff
src/constraint_3x3.F changed 96.3% diff
src/constraint_4x6.F changed 97.7% diff
src/constraint_clv.F changed 94.0% diff
src/constraint_fxd.F changed 100.0% diff
src/constraint_util.F changed 98.6% diff
src/constraint_vsite.F changed 98.2% diff
src/core_ae.F changed 100.0% diff
src/core_ppl.F changed 90.3% diff
src/core_ppnl.F changed 96.1% diff
src/cp2k_debug.F changed 100.0% diff
src/cp2k_info.F changed 87.1% diff
src/cp_control_types.F changed 100.0% diff
src/cp_control_utils.F changed 100.0% diff
src/cp_dbcsr_cholesky.F changed 99.8% diff
src/cp_dbcsr_cp2k_link.F changed 100.0% diff
src/cp_dbcsr_diag.F changed 95.1% diff
src/cp_dbcsr_operations.F changed 100.0% diff
src/cp_dbcsr_output.F changed 100.0% diff
src/cp_ddapc.F changed 100.0% diff
src/cp_ddapc_forces.F changed 98.2% diff
src/cp_ddapc_methods.F changed 100.0% diff
src/cp_ddapc_types.F changed 100.0% diff
src/cp_ddapc_util.F changed 100.0% diff
src/cp_eri_mme_interface.F added
src/cp_eri_mme_types.F added
src/cp_external_control.F changed 92.0% diff
src/cp_gemm_interface.F changed 100.0% diff
src/cp_realspace_grid_cube.F changed 100.0% diff
src/cp_realspace_grid_init.F changed 95.3% diff
src/cp_spline_utils.F changed 94.8% diff
src/cp_subsys_methods.F changed 100.0% diff
src/cp_symmetry.F changed 100.0% diff
src/csvr_system_types.F changed 98.2% diff
src/csvr_system_utils.F changed 58.7% diff
src/ct_methods.F changed 96.9% diff
src/ct_types.F changed 81.0% diff
src/d3_poly.F changed 100.0% diff
src/dbcsr/arnoldi/dbcsr_arnoldi.F changed 76.7% diff
src/dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_c.f90 changed 15.3% diff
src/dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_d.f90 changed 15.3% diff
src/dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_s.f90 changed 15.3% diff
src/dbcsr/arnoldi/dbcsr_arnoldi_data_manipulation_z.f90 changed 15.3% diff
src/dbcsr/arnoldi/dbcsr_arnoldi_data_methods.F changed 90.2% diff
src/dbcsr/arnoldi/dbcsr_arnoldi_data_selection_c.f90 changed 14.1% diff
src/dbcsr/arnoldi/dbcsr_arnoldi_data_selection_d.f90 changed 14.1% diff
src/dbcsr/arnoldi/dbcsr_arnoldi_data_selection_s.f90 changed 14.1% diff
src/dbcsr/arnoldi/dbcsr_arnoldi_data_selection_z.f90 changed 14.1% diff
src/dbcsr/arnoldi/dbcsr_arnoldi_methods.F changed 91.8% diff
src/dbcsr/arnoldi/dbcsr_arnoldi_methods_low_c.f90 changed 7.2% diff
src/dbcsr/arnoldi/dbcsr_arnoldi_methods_low_d.f90 changed 7.3% diff
src/dbcsr/arnoldi/dbcsr_arnoldi_methods_low_s.f90 changed 7.3% diff
src/dbcsr/arnoldi/dbcsr_arnoldi_methods_low_z.f90 changed 7.2% diff
src/dbcsr/arnoldi/dbcsr_arnoldi_types.F changed 94.3% diff
src/dbcsr/arnoldi/dbcsr_geev.F changed 100.0% diff
src/dbcsr/base/array_types.F changed 100.0% diff
src/dbcsr/base/btree_i8_k_cp2d_v.F changed 100.0% diff
src/dbcsr/base/btree_i8_k_dp2d_v.F changed 100.0% diff
src/dbcsr/base/btree_i8_k_sp2d_v.F changed 100.0% diff
src/dbcsr/base/btree_i8_k_zp2d_v.F changed 100.0% diff
src/dbcsr/base/dbcsr_array_sort_d.F changed 78.7% diff
src/dbcsr/base/dbcsr_array_sort_i4.F changed 78.6% diff
src/dbcsr/base/dbcsr_array_sort_i8.F changed 78.6% diff
src/dbcsr/base/dbcsr_array_sort_s.F changed 78.7% diff
src/dbcsr/base/dbcsr_config.F changed 100.0% diff
src/dbcsr/base/dbcsr_methods.F changed 87.6% diff
src/dbcsr/base/dbcsr_toollib.F changed 100.0% diff
src/dbcsr/base/dbcsr_types.F changed 71.1% diff
src/dbcsr/block/dbcsr_block_access.F changed 97.7% diff
src/dbcsr/block/dbcsr_block_access_c.f90 changed 13.7% diff
src/dbcsr/block/dbcsr_block_access_d.f90 changed 13.8% diff
src/dbcsr/block/dbcsr_block_access_s.f90 changed 13.8% diff
src/dbcsr/block/dbcsr_block_access_z.f90 changed 13.7% diff
src/dbcsr/block/dbcsr_block_operations.F changed 98.0% diff
src/dbcsr/block/dbcsr_block_operations_c.f90 changed 17.4% diff
src/dbcsr/block/dbcsr_block_operations_d.f90 changed 17.5% diff
src/dbcsr/block/dbcsr_block_operations_s.f90 changed 17.5% diff
src/dbcsr/block/dbcsr_block_operations_z.f90 changed 17.4% diff
src/dbcsr/block/dbcsr_data_operations.F changed 89.8% diff
src/dbcsr/block/dbcsr_index_operations.F changed 93.1% diff
src/dbcsr/block/dbcsr_iterator_operations.F changed 85.6% diff
src/dbcsr/block/dbcsr_iterator_operations_c.f90 changed 13.0% diff
src/dbcsr/block/dbcsr_iterator_operations_d.f90 changed 13.1% diff
src/dbcsr/block/dbcsr_iterator_operations_s.f90 changed 13.1% diff
src/dbcsr/block/dbcsr_iterator_operations_z.f90 changed 13.0% diff
src/dbcsr/block/dbcsr_work_operations.F changed 96.8% diff
src/dbcsr/block/dbcsr_work_operations_c.f90 changed 22.4% diff
src/dbcsr/block/dbcsr_work_operations_d.f90 changed 22.5% diff
src/dbcsr/block/dbcsr_work_operations_s.f90 changed 22.5% diff
src/dbcsr/block/dbcsr_work_operations_z.f90 changed 22.4% diff
src/dbcsr/data/dbcsr_data_methods.F changed 86.6% diff
src/dbcsr/data/dbcsr_data_methods_low.F changed 96.0% diff
src/dbcsr/data/dbcsr_data_methods_low_c.f90 changed 27.2% diff
src/dbcsr/data/dbcsr_data_methods_low_d.f90 changed 27.2% diff
src/dbcsr/data/dbcsr_data_methods_low_s.f90 changed 27.2% diff
src/dbcsr/data/dbcsr_data_methods_low_z.f90 changed 27.2% diff
src/dbcsr/data/dbcsr_data_types.F changed 85.0% diff
src/dbcsr/data/dbcsr_mem_methods.F changed 93.5% diff
src/dbcsr/data/dbcsr_ptr_util.F changed 89.0% diff
src/dbcsr/data/dbcsr_ptr_util_c.f90 changed 22.1% diff
src/dbcsr/data/dbcsr_ptr_util_d.f90 changed 22.2% diff
src/dbcsr/data/dbcsr_ptr_util_i.f90 changed 22.2% diff
src/dbcsr/data/dbcsr_ptr_util_l.f90 changed 22.2% diff
src/dbcsr/data/dbcsr_ptr_util_s.f90 changed 22.2% diff
src/dbcsr/data/dbcsr_ptr_util_z.f90 changed 22.1% diff
src/dbcsr/dbcsr_api.F changed 100.0% diff
src/dbcsr/dbcsr_example_1.F changed 100.0% diff
src/dbcsr/dbcsr_example_2.F changed 100.0% diff
src/dbcsr/dbcsr_example_3.F changed 100.0% diff
src/dbcsr/dbcsr_lib.F changed 96.1% diff
src/dbcsr/dbcsr_performance_driver.F changed 96.3% diff
src/dbcsr/dbcsr_performance_multiply.F changed 100.0% diff
src/dbcsr/dbcsr_test_add.F changed 97.9% diff
src/dbcsr/dbcsr_test_csr_conversions.F changed 100.0% diff
src/dbcsr/dbcsr_test_methods.F changed 100.0% diff
src/dbcsr/dbcsr_test_multiply.F changed 98.8% diff
src/dbcsr/dbcsr_tests.F changed 100.0% diff
src/dbcsr/dbcsr_unittest.F changed 100.0% diff
src/dbcsr/dist/dbcsr_dist_methods.F changed 100.0% diff
src/dbcsr/dist/dbcsr_dist_operations.F changed 40.7% diff
src/dbcsr/dist/dbcsr_mp_methods.F changed 88.7% diff
src/dbcsr/dist/dbcsr_mp_operations.F changed 100.0% diff
src/dbcsr/dist/dbcsr_mp_operations_c.f90 changed 23.2% diff
src/dbcsr/dist/dbcsr_mp_operations_d.f90 changed 23.2% diff
src/dbcsr/dist/dbcsr_mp_operations_s.f90 changed 23.2% diff
src/dbcsr/dist/dbcsr_mp_operations_z.f90 changed 23.2% diff
src/dbcsr/dist/dbcsr_util.F changed 35.5% diff
src/dbcsr/dist/min_heap.F changed 100.0% diff
src/dbcsr/error/dbcsr_error_handling.F changed 84.3% diff
src/dbcsr/mm/dbcsr_acc_operations.F changed 96.3% diff
src/dbcsr/mm/dbcsr_mm.F added
src/dbcsr/mm/dbcsr_mm_3d.F added
src/dbcsr/mm/dbcsr_mm_3d_c.f90 added
src/dbcsr/mm/dbcsr_mm_3d_d.f90 added
src/dbcsr/mm/dbcsr_mm_3d_s.f90 added
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tests/LIBTEST/test_eri_mme_performance.inp changed 31.3% diff
tests/LIBTEST/test_minimax.inp added
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tests/Pimd/he32_only.inp changed 2.6% diff
tests/Pimd/he32_only_restart.inp changed 2.3% diff
tests/Pimd/PIGLET_P12_300K changed 0.1% diff
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tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-mme.inp renamed 1.3% diff
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tests/QS/regtest-gapw-4/CO_xastpxfh_pdos.inp added
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tests/QS/regtest-kg/2H2O_ecmao2.inp added
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tests/QS/regtest-kg/H2_H2O_ks.inp added
tests/QS/regtest-kg/H2_H2O_lsks.inp added
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tests/QS/regtest-kp-2/C_band2.inp added
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tests/QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp
tests/QS/regtest-lvlshift/c2h2-gpw-inverse.inp added
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tests/QS/regtest-lvlshift/c2h2-gpw-reduce.inp added
tests/QS/regtest-lvlshift/c2h2-gpw-restore.inp added
tests/QS/regtest-md-lgvregion/langevin_regions-5.inp added
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tests/QS/regtest-md-lgvregion/langevin_regions-7.inp added
tests/QS/regtest-meta/acid_water_meta.inp added
tests/QS/regtest-mom/H2O-mom-s-0.inp added
tests/QS/regtest-mom/H2O-mom-s-1.inp added
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tests/QS/regtest-mom/H2O-mom-t-2.inp added
tests/QS/regtest-mom/H2O-mom-t-3.inp added
tests/QS/regtest-mp2-grad/MOM_MP2_geoopt.inp added
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tests/QS/regtest-pao-1/H2_pao_fock.inp changed 8.4% diff
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tests/QS/regtest-pao-1/H2_pao_gth_checkgrad.inp added
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tests/QS/regtest-pao-1/H2O_hybrid_ML.inp added
tests/QS/regtest-pao-1/H2O_pao_exp.inp removed
tests/QS/regtest-pao-2/H2O_pao_check_grad.inp changed 2.9% diff
tests/QS/regtest-pao-2/H2O_pao_eq_prim.inp changed 1.8% diff
tests/QS/regtest-pao-2/H2O_pao_exp.inp changed 9.1% diff
tests/QS/regtest-pao-2/H2O_pao_exp_cluster.inp added
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tests/QS/regtest-pao-2/H2O_pao_minimal.inp added
tests/QS/regtest-pao-2/H2O_pao_mixing.inp added
tests/QS/regtest-pao-2/H2O_pao_rotinv.inp changed 24.5% diff
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tests/QS/regtest-pao-2/H2O_pao_rotinv_restart.inp changed 14.0% diff
tests/QS/regtest-pao-3/He_pao_initguess_exp.inp added
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tests/QS/regtest-pao-3/He_pao_initguess_rotinv.inp added
tests/QS/regtest-pao-3/He_ref.inp added
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tests/QS/regtest-pao-4/H2_dist_1.2_pao.inp added
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tests/QS/regtest-rma-3D/H2-big-nimages.inp added
tests/QS/regtest-rma-3D/H2O-6.inp added
tests/QS/regtest-rma-3D/H2O-OT-ASPC-1.inp added
tests/QS/regtest-rma-3D/H2O_grad_gpw.inp added
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tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_2x_H2_check_filtering.inp added
tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3.inp added
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tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_group_sizes.inp added
tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard.inp added
tests/QS/regtest-rtp-2/field.txt added
tests/QS/regtest-rtp-2/H2-emd-efield-custom.inp added
tests/QS/regtest-rtp-2/H2-emd-efield-ramp.inp added
tests/QS/regtest-rtp-2/H2-emd_EM.inp changed 10.4% diff
tests/QS/regtest-rtp-3/H2O_added_mos_emd.inp added
tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt.inp added
tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm.inp added
tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm2.inp added
tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_t_tddfpt.inp added
tests/QS/regtest-tddfpt-2/ch2o_pbe_rks_s_tddfpt.inp added
tests/QS/regtest-tddfpt-2/ch2o_pbe_rks_t_tddfpt.inp added
tests/QS/regtest-tddfpt-2/no_pbe_uks_d_tddfpt.inp added
tools/conventions/conventions.supp changed 4.9% diff
tools/toolchain/checksums.sha256 moved 40.9% diff
tools/toolchain/scripts/checksums.sha256

Packages Compared:

cp2k-3.0.tar.gz
cp2k-4.1.tar.gz


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