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Make setup python scripts 2/3 compatible #1261

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Dec 16, 2018
Merged

Make setup python scripts 2/3 compatible #1261

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9 changes: 5 additions & 4 deletions tests/performance/adjust_qmcpack_input.py
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Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
#!/usr/bin/env python
from __future__ import print_function

# Rewrite parts of a QMCPACK input file
# walkers
Expand Down Expand Up @@ -34,23 +35,23 @@ def change_number_of_walkers(tree, new_number_of_walkers):
def use_NLPP_algorithm(tree):
nodes = tree.findall(".//hamiltonian/pairpot[@type='pseudo']")
if len(nodes) == 0:
print 'NLPP not found'
print('NLPP not found')
return
for node in nodes:
add_or_change_attribute(node, 'algorithm', 'batched')

def use_delayed_update(tree, delay):
nodes = tree.findall(".//wavefunction/determinantset/slaterdeterminant")
if len(nodes) == 0:
print 'slaterdeterminant not found'
print('slaterdeterminant not found')
return
for node in nodes:
add_or_change_attribute(node, 'delay_rank', str(delay))

def change_jastrow(tree, j3_tree):
wf_nodes = tree.findall('.//wavefunction')
if len(wf_nodes) != 1:
print 'No wavefunction nodes found, or more than one'
print('No wavefunction nodes found, or more than one')
return
wf_node = wf_nodes[0]
jastrow_nodes = wf_node.findall("./jastrow")
Expand Down Expand Up @@ -104,5 +105,5 @@ def change_jastrow(tree, j3_tree):
if args.inplace:
tree.write(fname_in)
else:
print "Nothing has been changed. Use -i or -o options for in-place change or output to a file."
print("Nothing has been changed. Use -i or -o options for in-place change or output to a file.")

4 changes: 2 additions & 2 deletions tests/scripts/test_labels.py
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Original file line number Diff line number Diff line change
Expand Up @@ -517,12 +517,12 @@ def check_positive_label_sets(positive_label_sets):
# get labels from known sets
try:
labels = []
for label,label_set in positive_label_sets.iteritems():
for label,label_set in positive_label_sets.items():
if test in label_set or full_test in label_set:
labels.append(label)
#end if
#end for
for label,label_set in negative_label_sets.iteritems():
for label,label_set in negative_label_sets.items():
if test not in label_set and full_test not in label_set:
labels.append(label)
#end if
Expand Down