mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-08-30 14:53:42 +02:00
178 lines
3.4 KiB
Python
178 lines
3.4 KiB
Python
|
#!/usr/bin/env python
|
||
|
#
|
||
|
# Creates the properties.config file in the EZFIO directory. This is
|
||
|
# done by reading all the properties written in the src/PROPERTIES
|
||
|
# directory.
|
||
|
#
|
||
|
|
||
|
import os, sys
|
||
|
root = os.environ['QMCCHEM_PATH']
|
||
|
|
||
|
os.chdir(root+'/src/')
|
||
|
sys.path.insert(0,'./')
|
||
|
|
||
|
from properties import properties
|
||
|
|
||
|
# Write file if file has changed
|
||
|
# ==============================
|
||
|
|
||
|
def write_if_modified(filename,tmp_filename):
|
||
|
try:
|
||
|
file = open(filename,'r')
|
||
|
except IOError:
|
||
|
f1 = ""
|
||
|
else:
|
||
|
f1 = file.read()
|
||
|
file.close()
|
||
|
|
||
|
file = open(tmp_filename,'r')
|
||
|
f2 = file.read()
|
||
|
file.close()
|
||
|
|
||
|
if f1 != f2:
|
||
|
os.rename(tmp_filename,filename)
|
||
|
else:
|
||
|
os.remove(tmp_filename)
|
||
|
|
||
|
|
||
|
# Create the EZFIO file for properties
|
||
|
# ====================================
|
||
|
|
||
|
filename = root+'/ezfio_config/properties.config'
|
||
|
tmp_filename = filename + '.new'
|
||
|
|
||
|
|
||
|
# Write temporary file
|
||
|
# --------------------
|
||
|
|
||
|
file = open(tmp_filename,'w')
|
||
|
print >>file, 'properties'
|
||
|
for p in properties:
|
||
|
print >>file, ' %30s logical'%(p[1].ljust(30))
|
||
|
file.close()
|
||
|
|
||
|
write_if_modified(filename,tmp_filename)
|
||
|
|
||
|
# Create the ${QMCCHEM_PATH}/ocaml/Property.ml file
|
||
|
# =================================================
|
||
|
|
||
|
filename = root+'/ocaml/Property.ml'
|
||
|
tmp_filename = filename + '.new'
|
||
|
|
||
|
properties_qmcvar = properties + map(lambda x: (x[0], x[1]+"_qmcvar", x[2]), properties)
|
||
|
|
||
|
file = open(tmp_filename,'w')
|
||
|
|
||
|
# type
|
||
|
# ----
|
||
|
|
||
|
print >>file, """
|
||
|
(* File generated by ${QMCCHEM_PATH}/src/create_properties.py. Do not
|
||
|
modify here
|
||
|
*)
|
||
|
|
||
|
type t =
|
||
|
| Cpu
|
||
|
| Wall
|
||
|
| Accep"""
|
||
|
for p in properties_qmcvar:
|
||
|
print >>file, "| %s"%(p[1].capitalize())
|
||
|
|
||
|
# calc function
|
||
|
# -------------
|
||
|
|
||
|
print >>file, """;;
|
||
|
|
||
|
let calc = function
|
||
|
| Cpu
|
||
|
| Wall
|
||
|
| Accep -> true"""
|
||
|
for p in properties:
|
||
|
if p[1] == "e_loc":
|
||
|
tf = "true"
|
||
|
else:
|
||
|
tf = "false"
|
||
|
print >>file, """| %(P)s
|
||
|
| %(P)s_qmcvar ->
|
||
|
begin
|
||
|
if (Ezfio.has_properties_%(p)s ()) then
|
||
|
Ezfio.get_properties_%(p)s ()
|
||
|
else
|
||
|
%(true_false)s
|
||
|
end
|
||
|
"""%{'P':p[1].capitalize(), 'p':p[1], 'true_false': tf}
|
||
|
|
||
|
# set_calc
|
||
|
# --------
|
||
|
|
||
|
print >>file, """;;
|
||
|
|
||
|
let u _ = ();;
|
||
|
|
||
|
let set_calc = function
|
||
|
| Cpu
|
||
|
| Wall
|
||
|
| Accep -> u"""
|
||
|
for p in properties:
|
||
|
print >>file, """| %(P)s
|
||
|
| %(P)s_qmcvar ->
|
||
|
Ezfio.set_properties_%(p)s
|
||
|
"""%{'P':p[1].capitalize(), 'p':p[1]}
|
||
|
|
||
|
# of_string
|
||
|
# ---------
|
||
|
|
||
|
print >>file, """;;
|
||
|
|
||
|
let of_string s =
|
||
|
match (String.lowercase s) with
|
||
|
| "cpu" -> Cpu
|
||
|
| "wall" -> Wall
|
||
|
| "accep" -> Accep"""
|
||
|
for p in properties_qmcvar:
|
||
|
print >>file, """ | "%(p)s" -> %(P)s"""%{'P':p[1].capitalize(), 'p':p[1]}
|
||
|
print >>file, """ | p -> failwith ("unknown property "^p) ;;
|
||
|
"""
|
||
|
|
||
|
# to_string
|
||
|
# ---------
|
||
|
|
||
|
print >>file, """
|
||
|
let to_string = function
|
||
|
| Cpu -> "Cpu"
|
||
|
| Wall -> "Wall"
|
||
|
| Accep -> "Accep" """
|
||
|
for p in properties_qmcvar:
|
||
|
print >>file, """| %(P)s -> "%(P)s" """%{'P':p[1].capitalize(), 'p':p[1]}
|
||
|
print >>file, """;;
|
||
|
"""
|
||
|
|
||
|
# is_scalar
|
||
|
# ---------
|
||
|
|
||
|
print >>file, """
|
||
|
let is_scalar = function
|
||
|
| Cpu -> true
|
||
|
| Wall -> true
|
||
|
| Accep -> true """
|
||
|
for p in properties:
|
||
|
if p[2] == "":
|
||
|
print >>file, """| %(P)s | %(P)s_qmcvar -> true """%{'P':p[1].capitalize()}
|
||
|
else:
|
||
|
print >>file, """| %(P)s | %(P)s_qmcvar -> false """%{'P':p[1].capitalize()}
|
||
|
print >>file, """;;
|
||
|
"""
|
||
|
|
||
|
# all properties
|
||
|
# --------------
|
||
|
|
||
|
print >>file, """
|
||
|
let all = [ Cpu ; Wall ; Accep ; """
|
||
|
for p in properties:
|
||
|
print >>file, " %s ;"%(p[1].capitalize()),
|
||
|
print >>file, "];;"
|
||
|
file.close()
|
||
|
|
||
|
write_if_modified(filename,tmp_filename)
|
||
|
|