elements.py

import os
import eos_calc_use_templ as calc
import series
import pickle
import sys
import defaults
import numpy as np

currdir = os.getcwd() + '/'
print  len(sys.argv)
if len(sys.argv)<=1:
    input = currdir + 'my_calcsetup.py'

else:
    input = os.path.abspath(str(sys.argv[1]))
    sys.path.append(sys.argv[1])

if os.path.exists('autoshift.setup'):
    s = open('autoshift.setup','rb')
    setup = pickle.load(s)
    s.close()
else:
    s = open(input)
    sustr= s.read()
        
    setup = eval(sustr)

defaults.set(setup)

expand = series.Series(setup['structure'])      #instance of series expansion class
if type(setup['param']['scale']) is dict: 
    azero = setup['param']['scale']['azero']
    da = setup['param']['scale']['da']
    asteps = setup['param']['scale']['steps']
    #del setup['param']['scale']
    scale = expand.latt_steps(azero, da, asteps)    #generate steps in lattice parameter
else: scale = setup['param']['scale']
if type(setup['param']['covera']) is dict:
    coverazero = setup['param']['covera']['coverazero']
    dcovera = setup['param']['covera']['dcovera']
    coasteps = setup['param']['covera']['steps']
    #del setup['param']['covera']
else: covera = setup['param']['covera']


if type(setup['param']['covera']) is dict and type(setup['param']['scale']) is dict:
    if setup['structure'] in ['hcp','hex'] and setup['mod'] != 'simple_conv':
        vzero = azero**3 * coverazero * 3**(1/2.)/2 #initial volume 
        dvolume = (azero+da)**3 * coverazero * 3**(1/2.)/2 - vzero                        #volume steps
        scale, covera = expand.volume_steps(vzero, dvolume, asteps, coverazero, dcovera, coasteps)    #generate steps in volume and c/a
    elif setup['mod'] == 'simple_conv':
        covera = [coverazero]
        scale = [azero]
    elif setup['mod'] not in ['simple_conv','eos']:
        print 'Error: calculation mode (mod) should be one of: simple_conv, eos!'
    else:
        covera = [1.0]

setup['param']['scale'] = scale
setup['param']['covera'] = covera
if 'calchome' not in setup.keys() or setup['calchome'] in ['./','.','']:
    setup['calchome'] = currdir
if 'elementshome' not in setup.keys() or setup['elementshome'] in ['./','.','']:
    setup['elementshome'] = os.path.abspath(os.path.dirname(sys.argv[0])) + '/'
if 'templatepath' not in setup.keys():
    setup['templatepath'] = os.path.abspath(os.path.dirname(sys.argv[0])) + '/templates/'
elif setup['templatepath'] in ['./','.','']:
    setup['templatepath'] = currdir

calc.CALC(setup)