mirror of
https://github.com/triqs/dft_tools
synced 2024-11-01 03:33:50 +01:00
223 lines
8.4 KiB
Python
223 lines
8.4 KiB
Python
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import h5py
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import sys
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import numpy
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if len(sys.argv) < 3:
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print "Usage: python update_archive.py old_archive new_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 1.0.
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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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# The dictionary of modifications to make
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modifications = {
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'GF': {'SSS': 'BlockGf', '__Name': 'name', '__Note': 'note', '__BlockIndicesList': 'indices'},
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'GFBloc_ImFreq': {'SSS': 'GfImFreq'},
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'GFBloc_ReFreq': {'SSS': 'GfReFreq'},
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'GFBloc_ImTime': {'SSS': 'GfImTime'},
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'GFBloc_ReTime': {'SSS': 'GfReTime'},
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'GFBloc_ImLegendre': {'SSS': 'GfLegendre'},
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'MeshGF': {'SSS': 'MeshGf'},
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'TailGF': {'SSS': 'TailGf'},
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'DOS': {'Name': 'name'},
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'BlockGf': {'__Name': 'name', '__Note': 'note', '__BlockIndicesList': 'indices'}
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}
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def sanitize_imfreq(origin, dest):
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dest.create_dataset(name="data", data=origin["Data"].value.transpose((2,0,1,3)))
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dest["data"].attrs.create('__complex__', "1")
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dest.create_group(name="indices")
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exec("indL = %s"%origin["IndicesL"].value)
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exec("indR = %s"%origin["IndicesR"].value)
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indL = [ str(i) for i in indL ]
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indR = [ str(i) for i in indR ]
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dest["indices"].create_dataset(name="left", data=indL)
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dest["indices"].create_dataset(name="right", data=indR)
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dest.create_group(name="singularity")
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dest["singularity"].create_dataset(name="data", data=origin["Tail"]["array"].value.transpose((2,0,1,3)))
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dest["singularity"]["data"].attrs.create('__complex__', "1")
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dest["singularity"].create_dataset(name="omin", data=origin["Tail"]["OrderMinMIN"].value)
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mask = numpy.zeros( dest["singularity"]["data"].shape[0:2], numpy.integer )
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mask.fill(origin["Tail"]["OrderMax"].value)
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dest["singularity"].create_dataset(name="mask", data=mask)
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dest.create_group(name="mesh")
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beta = origin["Mesh"]["Beta"].value
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pi = numpy.arccos(-1)
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size = numpy.uint(len(origin["Mesh"]["array"].value))
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dest["mesh"].create_dataset(name="kind", data=2)
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dest["mesh"].create_dataset(name="min", data=pi/beta)
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dest["mesh"].create_dataset(name="max", data=(2*size+1)*pi/beta)
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dest["mesh"].create_dataset(name="size", data=size)
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dest["mesh"].create_group(name="domain")
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dest["mesh"]["domain"].create_dataset(name="beta", data=beta)
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dest["mesh"]["domain"].create_dataset(name="statistic", data={"Fermion":"F", "Boson":"B"}[origin["Mesh"]["Statistic"].value] )
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return ['Data', 'IndicesL', 'IndicesR', 'Mesh', 'Name', 'Note', 'Tail']
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def sanitize_imtime(origin, dest):
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dest.create_dataset(name="data", data=origin["Data"].value.transpose((2,0,1)))
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dest.create_group(name="indices")
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exec("indL = %s"%origin["IndicesL"].value)
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exec("indR = %s"%origin["IndicesR"].value)
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indL = [ str(i) for i in indL ]
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indR = [ str(i) for i in indR ]
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dest["indices"].create_dataset(name="left", data=indL)
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dest["indices"].create_dataset(name="right", data=indR)
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dest.create_group(name="singularity")
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dest["singularity"].create_dataset(name="data", data=origin["Tail"]["array"].value.transpose((2,0,1,3)))
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dest["singularity"]["data"].attrs.create('__complex__', "1")
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dest["singularity"].create_dataset(name="omin", data=origin["Tail"]["OrderMinMIN"].value)
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mask = numpy.zeros( dest["singularity"]["data"].shape[0:2], numpy.integer )
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mask.fill(origin["Tail"]["OrderMax"].value)
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dest["singularity"].create_dataset(name="mask", data=mask)
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dest.create_group(name="mesh")
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beta = origin["Mesh"]["Beta"].value
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size = numpy.uint(len(origin["Mesh"]["array"].value))
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min_t = origin["Mesh"]["array"].value[0]
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if min_t > 1e-10:
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kind = 0
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assert(abs(min_t - 0.5*beta/size) < 1e-10)
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else:
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kind = 2
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dest["mesh"].create_dataset(name="kind", data=kind)
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dest["mesh"].create_dataset(name="min", data=0.0)
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dest["mesh"].create_dataset(name="max", data=beta)
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dest["mesh"].create_dataset(name="size", data=size)
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dest["mesh"].create_group(name="domain")
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dest["mesh"]["domain"].create_dataset(name="beta", data=beta)
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dest["mesh"]["domain"].create_dataset(name="statistic", data={"Fermion":"F", "Boson":"B"}[origin["Mesh"]["Statistic"].value] )
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return ['Data', 'IndicesL', 'IndicesR', 'Mesh', 'Name', 'Note', 'Tail']
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def sanitize_legendre(origin, dest):
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dest.create_dataset(name="data", data=origin["Data"].value.transpose((2,0,1,3)))
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dest.create_group(name="indices")
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exec("indL = %s"%origin["IndicesL"].value)
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exec("indR = %s"%origin["IndicesR"].value)
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indL = [ str(i) for i in indL ]
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indR = [ str(i) for i in indR ]
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dest["indices"].create_dataset(name="left", data=indL)
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dest["indices"].create_dataset(name="right", data=indR)
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dest.create_group(name="mesh")
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beta = origin["Mesh"]["Beta"].value
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size = numpy.uint(len(origin["Mesh"]["array"].value))
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dest["mesh"].create_group(name="domain")
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dest["mesh"]["domain"].create_dataset(name="beta", data=beta)
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dest["mesh"]["domain"].create_dataset(name="n_max", data=size)
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dest["mesh"]["domain"].create_dataset(name="statistic", data={"Fermion":"F", "Boson":"B"}[origin["Mesh"]["Statistic"].value] )
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return ['Data', 'IndicesL', 'IndicesR', 'Mesh', 'Name', 'Note', 'Tail']
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def sanitize_refreq(origin, dest):
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dest.create_dataset(name="data", data=origin["Data"].value.transpose((2,0,1,3)))
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dest["data"].attrs.create('__complex__', "1")
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dest.create_group(name="indices")
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exec("indL = %s"%origin["IndicesL"].value)
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exec("indR = %s"%origin["IndicesR"].value)
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indL = [ str(i) for i in indL ]
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indR = [ str(i) for i in indR ]
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dest["indices"].create_dataset(name="left", data=indL)
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dest["indices"].create_dataset(name="right", data=indR)
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dest.create_group(name="singularity")
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dest["singularity"].create_dataset(name="data", data=origin["Tail"]["array"].value.transpose((2,0,1,3)))
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dest["singularity"]["data"].attrs.create('__complex__', "1")
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dest["singularity"].create_dataset(name="omin", data=origin["Tail"]["OrderMinMIN"].value)
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mask = numpy.zeros( dest["singularity"]["data"].shape[0:2], numpy.integer )
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mask.fill(origin["Tail"]["OrderMax"].value)
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dest["singularity"].create_dataset(name="mask", data=mask)
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dest.create_group(name="mesh")
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size = numpy.uint(len(origin["Mesh"]["array"].value))
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min_w = origin["Mesh"]["array"].value[0]
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max_w = origin["Mesh"]["array"].value[-1]
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dest["mesh"].create_dataset(name="kind", data=1)
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dest["mesh"].create_dataset(name="min", data=min_w)
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dest["mesh"].create_dataset(name="max", data=max_w)
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dest["mesh"].create_dataset(name="size", data=size)
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return ['Data', 'IndicesL', 'IndicesR', 'Mesh', 'Name', 'Note', 'Tail']
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def copy_and_correct(origin, dest):
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scheme = None
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exclude = []
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# copy attributes in destination archive
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for at in origin.attrs.keys():
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# figure if the group is a TRIQS scheme
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if at == 'TRIQS_HDF5_data_scheme':
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scheme = origin.attrs['TRIQS_HDF5_data_scheme']
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try:
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new_name = modifications[scheme]['SSS']
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except:
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new_name = scheme
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dest.attrs.create('TRIQS_HDF5_data_scheme', new_name)
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else:
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dest.attrs.create(at, origin.attrs[at])
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# some special cases here
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if scheme == "GFBloc_ImFreq" or scheme == "GfImFreq": exclude = sanitize_imfreq(origin, dest)
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if scheme == "GFBloc_ImTime" or scheme == "GfImTime": exclude = sanitize_imtime(origin, dest)
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if scheme == "GFBloc_ReFreq" or scheme == "GfReFreq": exclude = sanitize_refreq(origin, dest)
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if scheme == "GFBloc_ImLegendre" or scheme == "GfLegendre": exclude = sanitize_legendre(origin, dest)
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# copy the rest
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for key in [ o for o in origin if o not in exclude ]:
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# key is a dataset
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if hasattr(origin[key],'value'):
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# check if dataset needs renaming
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try:
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new_key = modifications[scheme][key]
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except:
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new_key = key
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# create dataset and copy data as well as attributes in destination archive
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dest.create_dataset(name=new_key, data=origin[key].value)
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for at in origin[key].attrs.keys():
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dest[key].attrs.create(at, origin[key].attrs[at])
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# key is a group
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else:
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dest.create_group(name=key)
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copy_and_correct(origin[key], dest[key])
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# Let's do it
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A = h5py.File(sys.argv[1],'r')
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B = h5py.File(sys.argv[2],'w')
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print "Starting update..."
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copy_and_correct(A,B)
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print "Update done and written in", sys.argv[2]
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