mirror of https://gitlab.com/scemama/qmcchem.git
78 lines
1.8 KiB
Python
Executable File
78 lines
1.8 KiB
Python
Executable File
#!/usr/bin/env python2
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import string
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import os
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import sys
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root = os.environ['QMCCHEM_PATH']
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os.chdir(root+'/src/')
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sys.path.insert(0,'./')
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properties = []
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dims = {}
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files = filter(lambda x: x.startswith("PROPERTIES") and \
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x.endswith("irp.f"), os.listdir(os.getcwd()))
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files = map(lambda x: 'PROPERTIES/'+x, filter(lambda x: x.endswith("irp.f"), os.listdir(os.getcwd()+'/PROPERTIES')))
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#files = filter(lambda x: x.endswith("irp.f"), os.listdir(os.getcwd()))
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for filename in files:
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lines = []
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check_dims = False
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file = open(filename,'r')
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lines += file.readlines()
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file.close()
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for i,line in enumerate(lines):
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if line.startswith("! PROPERTIES"):
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lines = lines[i:]
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break
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for line in map(lambda x: x.lower(),lines):
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if line.lstrip().startswith('begin_provider'):
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check_dims = False
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buffer = line
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buffer = buffer.split('[')[1]
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buffer = buffer.split(']')[0]
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buffer = buffer.split(',')
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if (len(buffer) == 2):
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buffer.append("")
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else:
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buffer = [ buffer[0], buffer[1], ','.join(buffer[2:]) ]
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check_dims = True
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buffer = map(string.strip,buffer)
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properties.append(buffer)
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current_prop = buffer[1]
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elif check_dims:
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if 'dimensions :' in line:
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dims[current_prop] = line.split(':')[1].strip()
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def sq(item):
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return [item[0], item[1]+"_2", item[2]]
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properties_with_square = properties + map(sq,properties)
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for p in [ properties, properties_with_square ]:
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def c(x,y):
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if x[1] > y[1]: return 1
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if x[1] == y[1]: return 0
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if x[1] < y[1]: return -1
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p.sort(c)
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def touch_all():
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print "TOUCH",
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for p in properties:
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print "calc_"+p[1],
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print ""
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with open(root+'/scripts/properties.py','w') as f:
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print >>f,'properties = ',properties
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print >>f,'dims = ',dims
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