Révision 24 database/import_data.py

import_data.py (revision 24)
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from ase.db import connect
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from ase.calculators.vasp import Vasp
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def import_vasp_calculations(path,con,include_dir=[],exclude_dir=[]):


  		





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    log = open('success.log','w')


  		





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    errlog = open('err.log','w')


  		





  ......




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    for files in _all:


  		





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        vasp_out = [i for i in range(len(files[2])) if ('OUTCAR' in files[2][i] and files[2][i][:6]=='OUTCAR')]


  		





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        condition1 = (read_all_dir or files[0].split('/')[-1] in include_dir)


  		





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        condition2 = not files[0].split('/')[-1] in exclude_dir


  		





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        if len(vasp_out) != 0 and condition1 and condition2:


  		





  
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        #condition2 = not files[0].split('/')[-1] in exclude_dir


  		





  
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        condition3 = [ i for i, x in enumerate(exclude_dir) if x in files[0] ] 


  		





  
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        if len(vasp_out) != 0 and condition1 and not condition3 :


  		





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            ncalc = 0


  		





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            for f in vasp_out:


  		





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                try:


  		





  ......




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                                read_para = 1


  		





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                            elif read_para:


  		





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                                if 'LEXCH' in line:


  		





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                                    xc_flag = line.split()[-1].upper()


  		





  
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                                    xc_flag = line.split()[2].upper()


  		





  
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                                    print xc_flag


  		





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                                    if xc_flag not in xc_dict.keys():


  		





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                                        raise ValueError('Unknown xc-functional flag found in POTCAR,'


  		





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                                                         ' LEXCH=%s' % xc_flag)


  		





  ......




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                                elif '-'*104 in line:


  		





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                                    break


  		





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                            line = outcar.readline()


  		





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            	    con.write(Atoms,creator='rkerber',path=files[0],code=calc.name,filename=files[2][f], version=version, potential=pot, functional=xc,encut=encut, enaug=enaug, lsol=lsol, ldipol=ldipol, nkpts=nkpts)


  		





  
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            	    con.write(Atoms,functional = xc, creator='rkerber',path=files[0],code=calc.name,filename=files[2][f], version=version, potential=pot, encut=encut, enaug=enaug, lsol=lsol, ldipol=ldipol, nkpts=nkpts)


  		





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                    print >> log, files[0]


  		





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                except (IndexError, ValueError):


  		





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                    print >> errlog, files[0]


  		





  ......




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con = connect('test.db')


  		





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#import_vasp_calculations('/data/users/tjiang/rkerber', con)


  		





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import_vasp_calculations('.', con, include_dir=['test1'])


  		





  
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import_vasp_calculations('.', con, include_dir=['<opt_dir>'], exclude_dir=['<to_exclude_dir1>', '<to_exclude_dir2>'])


  		












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