mirror of
https://github.com/triqs/dft_tools
synced 2024-06-23 21:52:23 +02:00
87 lines
2.7 KiB
Python
87 lines
2.7 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"
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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 det_shell_equivalence(lst):
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corr_to_inequiv = [0 for i in range(len(lst))]
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inequiv_to_corr = [0]
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n_inequiv_shells = 1
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tmp = [ lst[0][1:3] ]
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if (len(lst)>1):
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for i in range(len(lst)-1):
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fnd = False
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for j in range(n_inequiv_shells):
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if (tmp[j]==lst[i+1][1:3]):
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fnd = True
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corr_to_inequiv[i+1] = j
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if (fnd==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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tmp.append( lst[i+1][1:3] )
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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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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(): 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 dft_output
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move_to_output = ['gf_struct_solver','map_inv','map',
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'chemical_potential','dc_imp','dc_energ','deg_shells',
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'h_field']
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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 not 'dft_output' in A: A.create_group('dft_output')
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print "Moving %s to dft_output ..."%obj
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A.copy('dft_input/'+obj,'dft_output/'+obj)
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del(A['dft_input'][obj])
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# Add shell equivalency quantities
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B = A['dft_input']
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corr_shells = HDFArchive(filename,'r')['dft_input']['corr_shells']
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equiv_shell_info = det_shell_equivalence(corr_shells)
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B['n_inequiv_shells'] = equiv_shell_info[0]
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B['corr_to_inequiv'] = equiv_shell_info[1]
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B['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(): 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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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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