#!/usr/bin/env python3 # Copyright (C) 2021 M.A.L. Marques # # This Source Code Form is subject to the terms of the Mozilla Public # License, v. 2.0. If a copy of the MPL was not distributed with this # file, You can obtain one at http://mozilla.org/MPL/2.0/. import sys, re, os, json from argparse import ArgumentParser mparser = ArgumentParser(usage="Get information on all functionals") mparser.add_argument('--srcdir', type = str, default = ".", help='Directory where to find the source code') params = mparser.parse_args() def read_infos(srcdir, family, all_ids): '''Parses a list of files of type family_*.c and hyb_family_*.c, reads the list of functionals, ids, and the info structures, and returns the information as a dictionary ''' import glob # find all files that belong to this family, for example should # returns all files of the type gga_*.c for GGAs glob_files = glob.glob(srcdir + "/" + family + "_*.c") if family.find('hyb_') != -1: glob_files += glob.glob(srcdir + "/" + family.replace('hyb_','') + "_*.c") else: glob_files += glob.glob(srcdir + "/hyb_" + family + "_*.c") # pattern that matches "#define FUNC number /* comment */" pattern_def = re.compile(r'#define\s+XC_((' + family.upper() + r")_\S+)\s+(\S+)\s+\/\*\s*(.*?)\s*\*\/") # pattern that matches "xc_func_info_type xc_func_info_" pattern_inf = re.compile(r'^(const |)xc_func_info_type xc_func_info_(' + family.lower() + r"\S+)") numbers = {} infos = {} for mfile in glob_files: lines = open(mfile).readlines() nline = 0 while nline < len(lines): # match the #define line res = pattern_def.match(lines[nline]) if res is not None: name, number = (res.group(1), int(res.group(3))) name = name.lower() # check if functional number is repeated if number in all_ids: print("Error: ID '" + number +'" repeated in') print("\n" + name + " and in " + all_ids(number)) sys.exit() numbers[name] = number # match the xc_func_info_type line res = pattern_inf.match(lines[nline]) if res is not None: name = res.group(2) struct = "" nline += 1 while nline < len(lines) and lines[nline][0] != "}": # remove spaces new_line = lines[nline].strip() # remove // C comments from line new_line = re.sub(r'//.*?', '', new_line) # replace commas in braces by | new_line = ''.join(m.replace(',', '|') if m.startswith('{') else m for m in re.split(r'(\{[^}]+\})', new_line)) # replace commas in string by | new_line = ''.join(m.replace(',', '|') if m.startswith('"') else m for m in re.split('("[^"]+")', new_line)) struct += new_line nline += 1 # remove /* ... */ C comments from line struct = re.sub(r'/\*.*?\*/', '', struct) # split by command not inside braces. This does not work if we have nested braces info = [string.replace('|',',') for string in struct.split(",")] # build info dictionary infos[name] = {} infos[name]["number"] = numbers[name] infos[name]["file"] = os.path.basename(mfile) infos[name]["codename"] = name infos[name]["kind"] = info[1] infos[name]["description"] = info[2].replace('"', '') infos[name]["family"] = info[3] infos[name]["references"] = [i.strip().replace('&xc_ref_', '') for i in re.sub("[{}]", "", info[4]).split('|')] infos[name]["dimensionality"] = int(re.sub(r'.*XC_FLAGS_(.)D.*', r'\1', info[5])) infos[name]["other_flags"] = [i.strip() for i in info[5].split("|") if not re.search("XC_FLAGS_.D", i)] infos[name]["min_dens"] = float(info[6]) infos[name]["ext_params"] = [i.strip() for i in re.sub("[{}]", "", info[7]).split('|')] infos[name]["f_init"] = info[8] infos[name]["f_end"] = info[9] infos[name]["f_lda"] = info[10] infos[name]["f_gga"] = info[11] infos[name]["f_mgga"] = info[12] nline += 1 return infos # hybrids are not added automatically families = ("lda", "hyb_lda", "gga", "hyb_gga", "mgga", "hyb_mgga") family_infos = {} all_ids = {} all_infos = {} # Read infos for family in families: infos = read_infos(params.srcdir, family, all_ids) family_infos[family] = infos all_infos.update(infos) # check for duplicate IDs info_list = list(all_infos.values()) for ifun, info in enumerate(info_list): for jfun in range(ifun): if info_list[ifun]["number"] == info_list[jfun]["number"]: number = info_list[ifun]["number"] name1 = info_list[ifun]["codename"] name2 = info_list[jfun]["codename"] print("Error: ID {} repeated in {} and {}".format(number, name1, name2)) sys.exit() for family in families: full_infos = family_infos[family] prefix = "" infos = {} for func in full_infos: infos[func] = full_infos[func] # create funcs_family.c file fh = open("funcs_" + prefix + family + ".c", "w") fh.write('#include "util.h"\n\n') for info in sorted(infos.values(), key=lambda item: item["number"]): fh.write('extern xc_func_info_type xc_func_info_' + info["codename"] + ';\n') fh.write('\nconst xc_func_info_type *xc_' + prefix + family + '_known_funct[] = {\n') for info in sorted(infos.values(), key=lambda item: item["number"]): fh.write(' &xc_func_info_' + info["codename"] + ',\n') fh.write(' NULL\n};\n') fh.close() # create funcs_key.c file fh = open("funcs_key.c", "w") fh.write('#include "util.h"\n\nxc_functional_key_t xc_functional_keys[] = {\n') for info in sorted(all_infos.values(), key=lambda item: item["number"]): fh.write(' {"' + info["codename"] + '", ' + str(info["number"]) + '},\n') fh.write('{"", -1}\n};\n') fh.close() # create C and F90 files with list of functionals fh1 = open("xc_funcs.h", "w") fh2 = open("xc_funcs_worker.h", "w") fh3 = open("libxc_inc.f90", "w") for info in sorted(all_infos.values(), key=lambda item: item["number"]): line_c = '{:40s} {:5d} {:s}'.format( '#define XC_' + info["codename"].upper(), info["number"], '/* ' + info["description"] + ' */\n') line_f90 = '{:s}\n{:40s} {:s} {:5d}\n\n'.format( ' ! ' + re.sub(r'["\']', '', info["description"]), ' integer(c_int), parameter, public :: XC_' + info["codename"].upper(), " = ", info["number"]) if info["number"] < 100000: fh1.write(line_c) fh3.write(line_f90) else: fh2.write(line_c) fh1.close() fh2.close() # dump all information to a json file with open("libxc_docs.json", "w") as fh: json.dump(all_infos, fh, indent=2)