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