from pytriqs.archive import HDFArchive import h5py import sys import numpy import subprocess if len(sys.argv) < 2: print("Usage: python update_archive.py old_archive [v1.0|v1.2]") sys.exit() print(""" This script is an attempt to update your archive to TRIQS 1.2. Please keep a copy of your old archive as this script is ** not guaranteed ** to work for your archive. If you encounter any problem please report it on github! """) def convert_shells(shells): shell_entries = ['atom', 'sort', 'l', 'dim'] return [{name: int(val) for name, val in zip(shell_entries, shells[ish])} for ish in range(len(shells))] def convert_corr_shells(corr_shells): corr_shell_entries = ['atom', 'sort', 'l', 'dim', 'SO', 'irep'] return [{name: int(val) for name, val in zip(corr_shell_entries, corr_shells[icrsh])} for icrsh in range(len(corr_shells))] def det_shell_equivalence(corr_shells): corr_to_inequiv = [0 for i in range(len(corr_shells))] inequiv_to_corr = [0] n_inequiv_shells = 1 if len(corr_shells) > 1: inequiv_sort = [corr_shells[0]['sort']] inequiv_l = [corr_shells[0]['l']] for i in range(len(corr_shells) - 1): is_equiv = False for j in range(n_inequiv_shells): if (inequiv_sort[j] == corr_shells[i + 1]['sort']) and (inequiv_l[j] == corr_shells[i + 1]['l']): is_equiv = True corr_to_inequiv[i + 1] = j if is_equiv == False: corr_to_inequiv[i + 1] = n_inequiv_shells n_inequiv_shells += 1 inequiv_sort.append(corr_shells[i + 1]['sort']) inequiv_l.append(corr_shells[i + 1]['l']) inequiv_to_corr.append(i + 1) return n_inequiv_shells, corr_to_inequiv, inequiv_to_corr ### Main ### filename = sys.argv[1] if len(sys.argv) > 2: from_v = sys.argv[2] else: # Assume updating an old v1.0 script from_v = 'v1.0' A = h5py.File(filename) # Rename groups old_to_new = {'SumK_LDA': 'dft_input', 'SumK_LDA_ParProj': 'dft_parproj_input', 'SymmCorr': 'dft_symmcorr_input', 'SymmPar': 'dft_symmpar_input', 'SumK_LDA_Bands': 'dft_bands_input'} for old, new in old_to_new.items(): if old not in list(A.keys()): continue print("Changing %s to %s ..." % (old, new)) A.copy(old, new) del(A[old]) # Move output items from dft_input to user_data move_to_output = ['chemical_potential', 'dc_imp', 'dc_energ'] for obj in move_to_output: if obj in list(A['dft_input'].keys()): if 'user_data' not in A: A.create_group('user_data') print("Moving %s to user_data ..." % obj) A.copy('dft_input/' + obj, 'user_data/' + obj) del(A['dft_input'][obj]) # Delete obsolete quantities to_delete = ['gf_struct_solver', 'map_inv', 'map', 'deg_shells', 'h_field'] for obj in to_delete: if obj in list(A['dft_input'].keys()): del(A['dft_input'][obj]) if from_v == 'v1.0': # Update shells and corr_shells to list of dicts shells_old = HDFArchive(filename, 'r')['dft_input']['shells'] corr_shells_old = HDFArchive(filename, 'r')['dft_input']['corr_shells'] shells = convert_shells(shells_old) corr_shells = convert_corr_shells(corr_shells_old) del(A['dft_input']['shells']) del(A['dft_input']['corr_shells']) A.close() # Need to use HDFArchive for the following HDFArchive(filename, 'a')['dft_input']['shells'] = shells HDFArchive(filename, 'a')['dft_input']['corr_shells'] = corr_shells A = h5py.File(filename) # Add shell equivalency quantities if 'n_inequiv_shells' not in A['dft_input']: equiv_shell_info = det_shell_equivalence(corr_shells) A['dft_input']['n_inequiv_shells'] = equiv_shell_info[0] A['dft_input']['corr_to_inequiv'] = equiv_shell_info[1] A['dft_input']['inequiv_to_corr'] = equiv_shell_info[2] # Rename variables groups = ['dft_symmcorr_input', 'dft_symmpar_input'] for group in groups: if group not in list(A.keys()): continue if 'n_s' not in A[group]: continue print("Changing n_s to n_symm ...") A[group].move('n_s', 'n_symm') # Convert orbits to list of dicts orbits_old = HDFArchive(filename, 'r')[group]['orbits'] orbits = convert_corr_shells(orbits_old) del(A[group]['orbits']) A.close() HDFArchive(filename, 'a')[group]['orbits'] = orbits A = h5py.File(filename) groups = ['dft_parproj_input'] for group in groups: if group not in list(A.keys()): continue if 'proj_mat_pc' not in A[group]: continue print("Changing proj_mat_pc to proj_mat_all ...") A[group].move('proj_mat_pc', 'proj_mat_all') A.close() # Repack to reclaim disk space retcode = subprocess.call(["h5repack", "-i%s" % filename, "-otemphgfrt.h5"]) if retcode != 0: print("h5repack failed!") else: subprocess.call(["mv", "-f", "temphgfrt.h5", "%s" % filename])