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mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-06-12 16:25:18 +02:00
qmcchem/scripts/create_properties_python.py

78 lines
1.8 KiB
Python
Executable File

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