Conventions: Ignore compiler injected flags and Fypp variables

tools/conventions/analyze_src.py

@@ -9,9 +9,8 @@
 from os import path
 from datetime import datetime
 
-flag_exceptions_re = re.compile("__COMPILE_.*|__SHORT_FILE__|__INTEL_COMPILER|"
-                          +"__cplusplus|_OPENMP|_GNU_SOURCE|__CUDA_ARCH__|__CUDACC_VER_MAJOR__|"
-                          +"cl_.*|CL_VERSION_.*|__OPENCL_VERSION__|__OPENCL")
+flag_exceptions_re = re.compile(r"__COMPILE_REVISION|__COMPILE_DATE|__COMPILE_ARCH|__COMPILE_HOST|"
+                              + r"__INTEL_COMPILER|__cplusplus|\$\{.*\}\$|__.*__")
 
 year = datetime.utcnow().year
 
@@ -95,6 +94,8 @@ def main():
 
     # check linebreaks and encoding
     for root, _, files in os.walk(cp2k_dir):
+        if ("tools/toolchain/build" in root):
+            continue
         if any(x in root for x in (".git", "obj", "lib", "exe", "regtesting", "exts")):
             continue
         for fn in files:

tools/conventions/conventions.supp

@@ -2,56 +2,18 @@ Data file BASIS_SET copied to tests/QMMM/QS
 Data file GTH_BASIS_SETS copied to tests/QMMM/QS
 Data file MM_POTENTIAL copied to tests/QMMM/QS
 Data file POTENTIAL copied to tests/QMMM/QS
-Flag ${xsmm_supported[n]}$ not mentioned in INSTALL.md
-Flag ${xsmm_supported[n]}$ not mentioned in cp2k_flags()
 Flag FD_DEBUG not mentioned in INSTALL.md
 Flag FD_DEBUG not mentioned in cp2k_flags()
 Flag INTEL_MKL_VERSION not mentioned in INSTALL.md
 Flag INTEL_MKL_VERSION not mentioned in cp2k_flags()
-Flag LIBMICSMM_USE_LIBXSMM not mentioned in INSTALL.md
-Flag LIBMICSMM_USE_LIBXSMM not mentioned in cp2k_flags()
-Flag LIBMICSMM_USE_MKLSMM not mentioned in INSTALL.md
-Flag LIBMICSMM_USE_MKLSMM not mentioned in cp2k_flags()
-Flag LIBMICSMM_USE_MKLTRANS not mentioned in INSTALL.md
-Flag LIBMICSMM_USE_MKLTRANS not mentioned in cp2k_flags()
-Flag LIBMICSMM_USE_PRETRANSPOSE not mentioned in INSTALL.md
-Flag LIBMICSMM_USE_PRETRANSPOSE not mentioned in cp2k_flags()
-Flag LIBMICSMM_USE_XALIGN not mentioned in INSTALL.md
-Flag LIBMICSMM_USE_XALIGN not mentioned in cp2k_flags()
-Flag LIBXSMM_COL_MAJOR not mentioned in INSTALL.md
-Flag LIBXSMM_COL_MAJOR not mentioned in cp2k_flags()
-Flag LIBXSTREAM_DEBUG not mentioned in INSTALL.md
-Flag LIBXSTREAM_DEBUG not mentioned in cp2k_flags()
-Flag LIBXSTREAM_PRINT not mentioned in INSTALL.md
-Flag LIBXSTREAM_PRINT not mentioned in cp2k_flags()
-Flag MKL_DIRECT_CALL_SEQ not mentioned in INSTALL.md
-Flag MKL_DIRECT_CALL_SEQ not mentioned in cp2k_flags()
-Flag USE_NATIVE_64 not mentioned in INSTALL.md
-Flag USE_NATIVE_64 not mentioned in cp2k_flags()
 Flag XC_MAJOR_VERSION not mentioned in INSTALL.md
 Flag XC_MAJOR_VERSION not mentioned in cp2k_flags()
-Flag __ACC_MIC not mentioned in INSTALL.md
-Flag __ACC_MIC not mentioned in cp2k_flags()
-Flag __AVX2__ not mentioned in INSTALL.md
-Flag __AVX2__ not mentioned in cp2k_flags()
-Flag __AVX512CD__ not mentioned in INSTALL.md
-Flag __AVX512CD__ not mentioned in cp2k_flags()
-Flag __AVX512F__ not mentioned in INSTALL.md
-Flag __AVX512F__ not mentioned in cp2k_flags()
-Flag __AVX__ not mentioned in INSTALL.md
-Flag __AVX__ not mentioned in cp2k_flags()
 Flag __CRAY_PM_FAKE_ENERGY not mentioned in INSTALL.md
 Flag __DATA_DIR not mentioned in cp2k_flags()
-Flag __FAST_MATH__ not mentioned in INSTALL.md
-Flag __FAST_MATH__ not mentioned in cp2k_flags()
 Flag __FFTW3_UNALIGNED not mentioned in cp2k_flags()
-Flag __FMA__ not mentioned in INSTALL.md
-Flag __FMA__ not mentioned in cp2k_flags()
 Flag __FORCE_USE_FAST_MATH not mentioned in INSTALL.md
 Flag __FORCE_USE_FAST_MATH not mentioned in cp2k_flags()
 Flag __GRID_CORE not mentioned in cp2k_flags()
-Flag __HAS_smm_${nametype1}$nn not mentioned in INSTALL.md
-Flag __HAS_smm_${nametype1}$nn not mentioned in cp2k_flags()
 Flag __HAS_smm_cnt not mentioned in INSTALL.md
 Flag __HAS_smm_ctn not mentioned in INSTALL.md
 Flag __HAS_smm_ctt not mentioned in INSTALL.md
@@ -64,19 +26,11 @@ Flag __HAS_smm_stt not mentioned in INSTALL.md
 Flag __HAS_smm_znt not mentioned in INSTALL.md
 Flag __HAS_smm_ztn not mentioned in INSTALL.md
 Flag __HAS_smm_ztt not mentioned in INSTALL.md
-Flag __MIC__ not mentioned in INSTALL.md
-Flag __MIC__ not mentioned in cp2k_flags()
 Flag __PILAENV_BLOCKSIZE not mentioned in cp2k_flags()
 Flag __PW_CUDA_NO_HOSTALLOC not mentioned in INSTALL.md
 Flag __RELEASE_VERSION not mentioned in INSTALL.md
 Flag __RELEASE_VERSION not mentioned in cp2k_flags()
 Flag __SCALAPACK2 not mentioned in INSTALL.md
-Flag __SSE3__ not mentioned in INSTALL.md
-Flag __SSE3__ not mentioned in cp2k_flags()
-Flag __SSE4_1__ not mentioned in INSTALL.md
-Flag __SSE4_1__ not mentioned in cp2k_flags()
-Flag __SSE4_2__ not mentioned in INSTALL.md
-Flag __SSE4_2__ not mentioned in cp2k_flags()
 al_system_dynamics.F: Found WRITE statement with hardcoded unit in "dump_vel"
 almo_scf.F: Found WRITE statement with hardcoded unit in "almo_scf_init"
 almo_scf_optimizer.F: Found CLOSE statement in procedure "print_mathematica_matrix"
@@ -152,71 +106,6 @@ cp_log_handling.F: Found WRITE statement with hardcoded unit in "cp_logger_get_d
 cp_parser_inpp_methods.F: Found READ with unchecked STAT in "inpp_process_directive"
 cube_utils.F: Found WRITE statement with hardcoded unit in "return_cube_nonortho"
 d3_poly.F: Found CALL RANDOM_NUMBER in procedure "poly_random"
-dbcsr_data_methods_low.F: Found WRITE statement with hardcoded unit in "internal_data_allocate"
-dbcsr_dist_methods.F: Found FLOAT in "make_threads"
-dbcsr_example_1.F: Found WRITE statement with hardcoded unit in "dbcsr_example_1"
-dbcsr_example_2.F: Found CALL RANDOM_NUMBER in procedure "dbcsr_example_2"
-dbcsr_example_2.F: Found WRITE statement with hardcoded unit in "dbcsr_example_2"
-dbcsr_example_3.F: Found CALL RANDOM_NUMBER in procedure "dbcsr_example_3"
-dbcsr_example_3.F: Found WRITE statement with hardcoded unit in "dbcsr_example_3"
-dbcsr_index_operations.F: Found WRITE statement with hardcoded unit in "dbcsr_addto_index_array"
-dbcsr_index_operations.F: Found WRITE statement with hardcoded unit in "dbcsr_clearfrom_index_array"
-dbcsr_index_operations.F: Found WRITE statement with hardcoded unit in "dbcsr_make_index_list"
-dbcsr_index_operations.F: Found WRITE statement with hardcoded unit in "dbcsr_sort_indices"
-dbcsr_index_operations.F: Found WRITE statement with hardcoded unit in "make_dense_index"
-dbcsr_index_operations.F: Found WRITE statement with hardcoded unit in "make_index_canonical"
-dbcsr_index_operations.F: Found WRITE statement with hardcoded unit in "make_index_triangular"
-dbcsr_index_operations.F: Found WRITE statement with hardcoded unit in "merge_index_arrays"
-dbcsr_mm.F: Found FLOAT in "dbcsr_multiply_lib_finalize"
-dbcsr_mm.F: Found WRITE statement with hardcoded unit in "dbcsr_multiply_generic"
-dbcsr_mm_3d.F: Found FLOAT in "multiply_3d"
-dbcsr_mm_3d.F: Found WRITE statement with hardcoded unit in "multiply_3d"
-dbcsr_mm_accdrv.F: Found FLOAT in "setup_stackbuffers"
-dbcsr_mm_cannon.F: Found FLOAT in "multiply_cannon"
-dbcsr_mm_cannon.F: Found WRITE statement with hardcoded unit in "dbcsr_make_images_dense"
-dbcsr_mm_cannon.F: Found WRITE statement with hardcoded unit in "multiply_cannon"
-dbcsr_mm_cannon.F: Found WRITE statement with hardcoded unit in "setup_rec_index_2d"
-dbcsr_mm_common.F: Found FLOAT in "count_mpi_statistics"
-dbcsr_mm_common.F: Found WRITE statement with hardcoded unit in "rec_sort_index"
-dbcsr_mm_csr.F: Found WRITE statement with hardcoded unit in "build_csr_index"
-dbcsr_mm_csr.F: Found WRITE statement with hardcoded unit in "dbcsr_mm_csr_multiply_low"
-dbcsr_mm_dist_operations.F: Found WRITE statement with hardcoded unit in "dbcsr_create_image_dist"
-dbcsr_mm_dist_operations.F: Found WRITE statement with hardcoded unit in "dbcsr_reset_locals"
-dbcsr_mm_hostdrv.F: Found WRITE statement with hardcoded unit in "dbcsr_mm_hostdrv_process"
-dbcsr_mm_hostdrv.F: Found WRITE statement with hardcoded unit in "print_gemm_parameters"
-dbcsr_mm_multrec.F: Found WRITE statement with hardcoded unit in "dbcsr_mm_multrec_init"
-dbcsr_mm_multrec.F: Found WRITE statement with hardcoded unit in "sparse_multrec"
-dbcsr_mm_sched.F: Found FLOAT in "stats_print_report"
-dbcsr_mm_sched.F: Found WRITE statement with hardcoded unit in "dbcsr_mm_sched_process"
-dbcsr_performance_multiply.F: Found WRITE statement with hardcoded unit in "dbcsr_perf_multiply"
-dbcsr_performance_multiply.F: Found WRITE statement with hardcoded unit in "perf_multiply"
-dbcsr_ptr_util.F: Found WRITE statement with hardcoded unit in "ensure_array_size_c"
-dbcsr_ptr_util.F: Found WRITE statement with hardcoded unit in "ensure_array_size_d"
-dbcsr_ptr_util.F: Found WRITE statement with hardcoded unit in "ensure_array_size_i"
-dbcsr_ptr_util.F: Found WRITE statement with hardcoded unit in "ensure_array_size_l"
-dbcsr_ptr_util.F: Found WRITE statement with hardcoded unit in "ensure_array_size_s"
-dbcsr_ptr_util.F: Found WRITE statement with hardcoded unit in "ensure_array_size_z"
-dbcsr_tensor_test.F: Found CALL RANDOM_NUMBER in procedure "dbcsr_t_random_dist"
-dbcsr_test_add.F: Found WRITE statement with hardcoded unit in "dbcsr_check_add"
-dbcsr_test_add.F: Found WRITE statement with hardcoded unit in "dbcsr_test_adds"
-dbcsr_test_add.F: Found WRITE statement with hardcoded unit in "test_add"
-dbcsr_test_csr_conversions.F: Found CALL RANDOM_NUMBER in procedure "dbcsr_test_csr_conversions"
-dbcsr_test_csr_conversions.F: Found CALL RANDOM_NUMBER in procedure "make_random_dbcsr_matrix"
-dbcsr_test_csr_conversions.F: Found CALL RANDOM_SEED in procedure "dbcsr_test_csr_conversions"
-dbcsr_test_multiply.F: Found WRITE statement with hardcoded unit in "dbcsr_check_multiply"
-dbcsr_test_multiply.F: Found WRITE statement with hardcoded unit in "dbcsr_test_multiplies"
-dbcsr_test_multiply.F: Found WRITE statement with hardcoded unit in "test_multiply"
-dbcsr_transformations.F: Found WRITE statement with hardcoded unit in "dbcsr_complete_redistribute"
-dbcsr_transformations.F: Found WRITE statement with hardcoded unit in "dbcsr_make_dense"
-dbcsr_transformations.F: Found WRITE statement with hardcoded unit in "dbcsr_make_undense"
-dbcsr_transformations.F: Found WRITE statement with hardcoded unit in "dbcsr_new_transposed"
-dbcsr_transformations.F: Found WRITE statement with hardcoded unit in "dbcsr_redistribute"
-dbcsr_transformations.F: Found WRITE statement with hardcoded unit in "dbcsr_replicate"
-dbcsr_util.F: Found WRITE statement with hardcoded unit in "dbcsr_verify_matrix"
-dbcsr_util.F: Found WRITE statement with hardcoded unit in "find_block_of_element"
-dbcsr_work_operations.F: Found WRITE statement with hardcoded unit in "dbcsr_finalize"
-dbcsr_work_operations.F: Found WRITE statement with hardcoded unit in "dbcsr_merge_all"
-dbcsr_work_operations.F: Found WRITE statement with hardcoded unit in "dbcsr_merge_single_wm"
 dkh_main.F: Found WRITE statement with hardcoded unit in "kintegral"
 dkh_main.F: Found WRITE statement with hardcoded unit in "kintegral_a"
 domain_submatrix_methods.F: Found WRITE statement with hardcoded unit in "print_submatrices"
@@ -226,7 +115,6 @@ eip_silicon.F: Found WRITE statement with hardcoded unit in "eip_bazant_silicon"
 eip_silicon.F: Found WRITE statement with hardcoded unit in "eip_lenosky_silicon"
 eip_silicon.F: Found WRITE statement with hardcoded unit in "subfeniat_b"
 eip_silicon.F: Found WRITE statement with hardcoded unit in "subfeniat_l"
-erf_fn.F: Found GOTO statement in procedure "calerf"
 et_coupling_proj.F: Routine INFOG2L called with an implicit interface.
 extended_system_init.F: Found WRITE statement with hardcoded unit in "init_barostat_variables"
 farming_methods.F: Found CLOSE statement in procedure "farming_parse_input"
@@ -316,7 +204,6 @@ qs_external_density.F: Found WRITE statement with hardcoded unit in "external_re
 qs_fb_env_methods.F: Found CALL cp_fm_gemm in procedure "fb_env_do_diag"
 qs_fb_filter_matrix_methods.F: Found WRITE statement with hardcoded unit in "fb_fltrmat_build_atomic_fltrmat"
 qs_gspace_mixing.F: Found WRITE statement with hardcoded unit in "broyden_mixing_new"
-qs_gspace_mixing.F: Found WRITE statement with hardcoded unit in "multisecant_mixing"
 qs_initial_guess.F: Found WRITE statement with hardcoded unit in "calculate_first_density_matrix"
 qs_integrate_potential_low.F: Routine INTEGRATE_CORE_0 called with an implicit interface.
 qs_integrate_potential_low.F: Routine INTEGRATE_CORE_1 called with an implicit interface.