mirror of
https://gitlab.com/scemama/resultsFile.git
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Python3
This commit is contained in:
parent
53b075a839
commit
c4bbfa23b8
@ -14,8 +14,8 @@ Example (`resultsFile` is supposed to be in your `sys.path`):
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import resultsFile
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file = resultsFile.getFile("g09_output.log")
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print 'recognized as', str(file).split('.')[-1].split()[0]
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print file.mo_sets
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print('recognized as', str(file).split('.')[-1].split()[0])
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print(file.mo_sets)
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```
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@ -1,4 +1,4 @@
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#!/usr/bin/env python
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#!/usr/bin/env python3
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# resultsFile is a library which allows to read output files of quantum
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# chemistry codes and write input files.
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# Copyright (C) 2007 Anthony SCEMAMA
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@ -31,7 +31,11 @@
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__author__ = "Anthony SCEMAMA <scemama@irsamc.ups-tlse.fr>"
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__date__ = "25 Oct 2007"
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import os
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# For relative imports to work in Python 3.6
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import os, sys
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cwd = os.path.dirname(os.path.realpath(__file__))
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sys.path = [ cwd ] + sys.path
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wd = os.path.dirname(__file__)
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all = [ i[:-3] for i in os.listdir(wd) if i.endswith("File.py") ]
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@ -1,4 +1,4 @@
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#!/usr/bin/python
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#!/usr/bin/env python3
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# resultsFile is a library which allows to read output files of quantum
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# chemistry codes and write input files.
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# Copyright (C) 2007 Anthony SCEMAMA
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@ -26,9 +26,9 @@
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from . import include
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eval(include.code)
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import resultsFile
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from lib import *
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import struct
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gamessFile_defined_vars = [ "date", "version", "machine", "memory", "disk",\
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@ -47,12 +47,13 @@ gamessFile_defined_vars = [ "date", "version", "machine", "memory", "disk",\
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"csf", "num_states", "two_e_int_ao_filename", "pseudo",
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"one_e_int_ao_filename", "atom_to_ao_range", "gradient_energy" ]
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class gamessFile(resultsFile):
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class gamessFile(resultsFile.resultsFileX):
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""" Class defining the gamess file.
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"""
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local_vars = list(local_vars)
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local_vars = list(resultsFile.local_vars)
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defined_vars = list(gamessFile_defined_vars)
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get_data = resultsFile.get_data
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exec(get_data('date',"EXECUTION OF GAMESS BEGUN",'4:'), locals())
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exec(get_data('machine',"Files used on the master node",'6:7'), locals())
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@ -1444,15 +1445,15 @@ class gamessFile(resultsFile):
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# ----------
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to_remove = []
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for i, j in local_vars:
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if i in resultsFile_defined_vars:
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if i in resultsFile.resultsFile_defined_vars:
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to_remove.append( (i,j) )
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for i in to_remove:
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local_vars.remove(i)
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for i, j in local_vars:
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if i not in defined_vars:
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exec(build_get_funcs(i), locals())
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exec(build_property(i,j), locals())
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exec(resultsFile.build_get_funcs(i), locals())
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exec(resultsFile.build_property(i,j), locals())
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del to_remove, i, j
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atom_to_ao_range = property(fget=get_atom_to_ao_range)
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@ -1651,7 +1652,8 @@ def write_gamess(file,stdout):
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gamess_write_vec(file,stdout)
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fileTypes.append(gamessFile)
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resultsFile.fileTypes.append(gamessFile)
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if __name__ == '__main__':
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main(gamessFile)
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resultsFile.main(gamessFile)
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@ -1,4 +1,4 @@
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#!/usr/bin/python
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#!/usr/bin/env python3
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# resultsFile is a library which allows to read output files of quantum
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# chemistry codes and write input files.
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# Copyright (C) 2007 Anthony SCEMAMA
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@ -26,8 +26,7 @@
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from . import include
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eval(include.code)
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import resultsFile
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import struct
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import re
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@ -47,11 +46,12 @@ gaussianFile_defined_vars = [ "date", "version", "machine", "memory", "disk",\
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"csf_mo_type", "csf_coefficients", "symmetries", "occ_num", \
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"csf", "num_states"]
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class gaussianFile(resultsFile):
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class gaussianFile(resultsFile.resultsFileX):
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""" Class defining the gaussian file.
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"""
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local_vars = list(local_vars)
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local_vars = list(resultsFile.local_vars)
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defined_vars = list(gaussianFile_defined_vars)
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def get_options(self):
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@ -897,15 +897,15 @@ class gaussianFile(resultsFile):
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return self._num_states
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to_remove = []
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for i, j in local_vars:
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if i in resultsFile_defined_vars:
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if i in resultsFile.resultsFile_defined_vars:
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to_remove.append( (i,j) )
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for i in to_remove:
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local_vars.remove(i)
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for i, j in local_vars:
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if i not in defined_vars:
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exec(build_get_funcs(i), locals())
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exec(build_property(i,j), locals())
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exec(resultsFile.build_get_funcs(i), locals())
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exec(resultsFile.build_property(i,j), locals())
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del to_remove, i, j
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@ -1034,7 +1034,7 @@ def write_data(res, file):
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fileTypes.append(gaussianFile)
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resultsFile.fileTypes.append(gaussianFile)
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if __name__ == '__main__':
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main(gaussianFile)
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resultsFile.main(gaussianFile)
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@ -1,39 +0,0 @@
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# resultsFile is a library which allows to read output files of quantum
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# chemistry codes and write input files.
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# Copyright (C) 2007 Anthony SCEMAMA
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU General Public License as published by
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# the Free Software Foundation; either version 2 of the License, or
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# (at your option) any later version.
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#
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# This program is distributed in the hope that it will be useful,
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# but WITHOUT ANY WARRANTY; without even the implied warranty of
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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# GNU General Public License for more details.
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#
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# You should have received a copy of the GNU General Public License along
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# with this program; if not, write to the Free Software Foundation, Inc.,
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# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
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#
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# Anthony Scemama
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# LCPQ - IRSAMC
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# Universite Paul Sabatier
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# 118, route de Narbonne
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# 31062 Toulouse Cedex 4
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# scemama@irsamc.ups-tlse.fr
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code = compile("""
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try:
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from resultsFile import *
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except ImportError:
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import os
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import sys
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wd = os.path.dirname(__file__)
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wd = '/'.join ( wd.split('/')[:-1] )
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sys.path += [ wd ]
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from resultsFile import *
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""", 'include.py','single')
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@ -1,4 +1,4 @@
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#!/usr/bin/python
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#!/usr/bin/env python3
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# resultsFile is a library which allows to read output files of quantum
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# chemistry codes and write input files.
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# Copyright (C) 2007 Anthony SCEMAMA
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@ -26,8 +26,7 @@
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from . import include
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eval(include.code)
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import resultsFile
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import struct
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import re
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@ -47,13 +46,13 @@ molproFile_defined_vars = [ "date", "version", "machine", "memory", "disk",\
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methods_with_orbitals = ['RHF-SCF', 'MULTI']
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class molproFile(resultsFile):
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class molproFile(resultsFile.resultsFileX):
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""" Class defining the molpro file.
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"""
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local_vars = list(local_vars)
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local_vars = list(resultsFile.local_vars)
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defined_vars = list(molproFile_defined_vars)
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get_data = resultsFile.get_data
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exec(get_data('date',"DATE: ",'-3:-2'), locals())
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exec(get_data('point_group',"Point group",'2:'), locals())
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exec(get_data('version'," Version",'1:2'), locals())
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@ -821,18 +820,18 @@ input file with molpro to generate a correct output for the basis set.
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# Properties
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# ----------
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exec(build_property("num_orb_sym","Number of SALCAO/sym"), locals())
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exec(resultsFile.build_property("num_orb_sym","Number of SALCAO/sym"), locals())
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to_remove = []
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for i, j in local_vars:
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if i in resultsFile_defined_vars:
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if i in resultsFile.resultsFile_defined_vars:
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to_remove.append( (i,j) )
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for i in to_remove:
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local_vars.remove(i)
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for i, j in local_vars:
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if i not in defined_vars:
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exec(build_get_funcs(i), locals())
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exec(build_property(i,j), locals())
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exec(resultsFile.build_get_funcs(i), locals())
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exec(resultsFile.build_property(i,j), locals())
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del to_remove, i, j
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# Output Routines
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@ -931,8 +930,8 @@ def molpro_write_input(res,file):
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print("rhf;", file=file)
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print("---", file=file)
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fileTypes.append(molproFile)
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resultsFile.fileTypes.append(molproFile)
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if __name__ == '__main__':
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main(molproFile)
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resultsFile.main(molproFile)
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@ -1,4 +1,4 @@
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#!/usr/bin/python
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#!/usr/bin/env python3
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# resultsFile is a library which allows to read output files of quantum
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# chemistry codes and write input files.
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# Copyright (C) 2007 Anthony SCEMAMA
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@ -26,8 +26,8 @@
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from . import include
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eval(include.code)
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import resultsFile
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import sys
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import struct
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@ -43,11 +43,11 @@ wfnFile_defined_vars = [
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"csf_mo_type", "csf_coefficients", "occ_num", \
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"csf", "num_states"]
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class wfnFile(resultsFile):
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class wfnFile(resultsFile.resultsFileX):
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""" Class defining the wfn file.
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"""
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local_vars = list(local_vars)
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local_vars = list(resultsFile.local_vars)
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defined_vars = list(wfnFile_defined_vars)
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def get_title(self):
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@ -329,15 +329,15 @@ class wfnFile(resultsFile):
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# ----------
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to_remove = []
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for i, j in local_vars:
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if i in resultsFile_defined_vars:
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if i in resultsFile.resultsFile_defined_vars:
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to_remove.append( (i,j) )
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for i in to_remove:
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local_vars.remove(i)
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for i, j in local_vars:
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if i not in defined_vars:
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exec(build_get_funcs(i), locals())
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exec(build_property(i,j), locals())
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exec(resultsFile.build_get_funcs(i), locals())
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exec(resultsFile.build_property(i,j), locals())
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del to_remove, i, j
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@ -480,8 +480,8 @@ def write_wfnFile(file,out=sys.stdout):
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wfn_write(file,out,MoType)
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fileTypes.append(wfnFile)
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resultsFile.fileTypes.append(wfnFile)
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if __name__ == '__main__':
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main(wfnFile)
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resultsFile.main(wfnFile)
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@ -1,4 +1,4 @@
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#!/usr/bin/python
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#!/usr/bin/env python3
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# resultsFile is a library which allows to read output files of quantum
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# chemistry codes and write input files.
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# Copyright (C) 2007 Anthony SCEMAMA
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@ -26,8 +26,7 @@
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from . import include
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eval(include.code)
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import resultsFile
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import struct
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import re
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@ -47,11 +46,11 @@ xmvbFile_defined_vars = [ "date", "version", "machine", "memory", "disk",\
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"csf_mo_type", "csf_coefficients", "symmetries", "occ_num", \
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"csf", "num_states"]
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class xmvbFile(resultsFile):
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class xmvbFile(resultsFile.resultsFileX):
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""" Class defining the xmvb file.
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"""
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local_vars = list(local_vars)
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local_vars = list(resultsFile.local_vars)
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defined_vars = list(xmvbFile_defined_vars)
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def get_options(self):
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@ -711,22 +710,22 @@ class xmvbFile(resultsFile):
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to_remove = []
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for i, j in local_vars:
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if i in resultsFile_defined_vars:
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if i in resultsFile.resultsFile_defined_vars:
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to_remove.append( (i,j) )
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for i in to_remove:
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local_vars.remove(i)
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for i, j in local_vars:
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if i not in defined_vars:
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exec(build_get_funcs(i), locals())
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exec(build_property(i,j), locals())
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exec(resultsFile.build_get_funcs(i), locals())
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exec(resultsFile.build_property(i,j), locals())
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del to_remove, i, j
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fileTypes.insert(0,xmvbFile)
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resultsFile.fileTypes.insert(0,xmvbFile)
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if __name__ == '__main__':
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main(xmvbFile)
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resultsFile.main(xmvbFile)
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###### END #####
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@ -1,4 +1,4 @@
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#!/usr/bin/env python
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#!/usr/bin/env python3
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# resultsFile is a library which allows to read output files of quantum
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# chemistry codes and write input files.
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# Copyright (C) 2007 Anthony SCEMAMA
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@ -31,8 +31,404 @@
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__author__ = "Anthony SCEMAMA <scemama@irsamc.ups-tlse.fr>"
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__date__ = "20 Nov 2007"
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import os
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all = [ "resultsFile", "getFile", "lib", "Modules" ]
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# For relative imports to work in Python 3.6
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import os, sys
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cwd = os.path.dirname(os.path.realpath(__file__))
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sys.path = [ cwd ] + sys.path
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from lib import *
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import lib.basis as Basis
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import sys
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import copy
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fileTypes = []
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local_vars = [ \
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# File properties
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( 'filename' , "Name of the results file."),
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( 'text' , "Text of the results file."),
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( 'pos' , "Position in the results file."),
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( 'date' , "When the calculation was performed."),
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( 'version' , "Version of the code generating the file."),
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( 'author' , "Who ran the calculation."),
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( 'machine' , "Machine where the calculation was run."),
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( 'memory' , "Requested memory for the calculation."),
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( 'disk' , "Requested disk space for the calculation."),
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( 'num_proc' , "Number of processors used."),
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( 'cpu_time' , "CPU time."),
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# General properties
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( 'title' , "Title of the run."),
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( 'options' , "Options given in the input file."),
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( 'units' , "Units for the geometry (au or angstroms)."),
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( 'methods' , "List of calculation methods."),
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( 'spin_restrict' , "Open-shell or closed-shell calculations."),
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( 'conv_threshs' , "List of convergence thresholds."),
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( 'energies' , "List of energies."),
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( 'one_e_energies', "List of one electron energies."),
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( 'two_e_energies', "List of two electron energies."),
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( 'ee_pot_energies',"List of electron-electron potential energies."),
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( 'Ne_pot_energies',"List of nucleus-electron potential energies."),
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( 'pot_energies' , "List of potential energies."),
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( 'kin_energies' , "List of kinetic energies."),
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( 'virials' , "Virial ratios."),
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( 'mulliken_mo' , "Mulliken atomic population in each MO."),
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( 'mulliken_ao' , "Mulliken atomic population in each AO."),
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( 'lowdin_ao' , "Lowdin atomic population in each AO."),
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( 'mulliken_atom' , "Mulliken atomic population."),
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( 'lowdin_atom' , "Lowdin atomic population."),
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( 'dipole' , "Dipole moment"),
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( 'quadrupole' , "Quadrupole moment"),
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( 'num_states' , "Number of electronic states"),
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# Geometry properties
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( 'point_group' , "Symmetry used."),
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( 'geometry' , "Atom types and coordinates."),
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( 'symmetries' , "Irreducible representations"),
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( 'num_elec' , "Number of electrons."),
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( 'num_alpha' , "Number of Alpha electrons."),
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( 'num_beta' , "Number of Beta electrons."),
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( 'charge' , "Charge of the system."),
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( 'multiplicity' , "Spin multiplicity of the system."),
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( 'nuclear_energy ', "Repulsion of the nuclei."),
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( 'gradient_energy', "Gradient of the Energy wrt nucl coord."),
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# Basis set
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( 'basis' , "Basis set definition"),
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( 'uncontracted_basis', "Uncontracted Basis set"),
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# Pseudopotentials
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( 'pseudo' , "Pseudopotential data"),
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# Orbitals
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( 'mo_sets' , "List of molecular orbitals"),
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( 'mo_types' , "Types of molecular orbitals (canonical, natural,...)"),
|
||||
( 'occ_num' , "Occupation numbers"),
|
||||
( 'uncontracted_mo_sets', "List of molecular orbitals in the uncontracted basis set."),
|
||||
# Determinants
|
||||
( 'closed_mos' , "Closed shell molecular orbitals"),
|
||||
( 'active_mos' , "Active molecular orbitals"),
|
||||
( 'virtual_mos' , "Virtual molecular orbitals"),
|
||||
( 'csf' , "List of Configuration State Functions"),
|
||||
( 'determinants' , "List of Determinants"),
|
||||
( 'csf_mo_type' , "MO type of the determinants"),
|
||||
( 'determinants_mo_type' , "MO type of the determinants"),
|
||||
( 'csf_coefficients', "Coefficients of the CSFs"),
|
||||
( 'det_coefficients', "Coefficients of the determinants"),
|
||||
# Integrals
|
||||
( 'one_e_int_ao' , "One electron integrals in AO basis"),
|
||||
( 'two_e_int_ao' , "Two electron integrals in AO basis"),
|
||||
( 'one_e_int_mo' , "One electron integrals in MO basis"),
|
||||
( 'two_e_int_mo' , "Two electron integrals in MO basis"),
|
||||
]
|
||||
|
||||
resultsFile_defined_vars = ["text","uncontracted_basis", "uncontracted_mo_sets"]
|
||||
|
||||
class resultsFileX(object):
|
||||
""" Class containing the definition of files.
|
||||
"""
|
||||
|
||||
local_vars = list(local_vars)
|
||||
defined_vars = list(resultsFile_defined_vars)
|
||||
|
||||
def __init__(self,name):
|
||||
"""All local variables are set to None, except filename.
|
||||
"""
|
||||
for var, doc in local_vars:
|
||||
setattr(self,'_'+var,None)
|
||||
self._filename = name
|
||||
|
||||
|
||||
def get_text(self):
|
||||
"""Reads the whole file.
|
||||
"""
|
||||
if self._text is None:
|
||||
try:
|
||||
file = open(self.filename,"r")
|
||||
self._text = file.readlines()
|
||||
except IOError:
|
||||
print("Unable to open "+self.filename)
|
||||
sys.exit(1)
|
||||
file.close()
|
||||
return self._text
|
||||
|
||||
def get_uncontracted_basis(self):
|
||||
if self._uncontracted_basis is None:
|
||||
try:
|
||||
from resultsFile_cython import get_uncontracted_basis as f
|
||||
has_cython = True
|
||||
except ImportError:
|
||||
has_cython = False
|
||||
basis = self.basis
|
||||
if has_cython:
|
||||
self._uncontracted_basis = f(basis)
|
||||
else:
|
||||
uncontr = []
|
||||
for contr in basis:
|
||||
for b in contr.prim:
|
||||
uncontr.append(b)
|
||||
self._uncontracted_basis = uncontr
|
||||
return self._uncontracted_basis
|
||||
|
||||
def get_uncontracted_mo_sets(self):
|
||||
if self._uncontracted_mo_sets is None:
|
||||
try:
|
||||
from resultsFile_cython import get_uncontracted_mo_sets as f
|
||||
has_cython = True
|
||||
except ImportError:
|
||||
has_cython = False
|
||||
if has_cython:
|
||||
self._uncontracted_mo_sets = f(self.basis,
|
||||
self.uncontracted_basis,
|
||||
self.mo_sets,
|
||||
self.mo_types)
|
||||
else:
|
||||
uncontr = {}
|
||||
basis = self.basis
|
||||
for motype in self.mo_types:
|
||||
uncontr[motype] = []
|
||||
for mo in self.mo_sets[motype]:
|
||||
lenmovector = len(mo.vector)
|
||||
monew = orbital()
|
||||
monew.basis = self.uncontracted_basis
|
||||
monew.eigenvalue = mo.eigenvalue
|
||||
monew.set = motype
|
||||
v = []
|
||||
for i, contr in enumerate(basis):
|
||||
if i<lenmovector:
|
||||
ci = mo.vector[i]
|
||||
if ci == 0.:
|
||||
for p in range(len(contr.prim)):
|
||||
v.append(0.)
|
||||
else:
|
||||
for p, c in zip(contr.prim,contr.coef):
|
||||
v.append(c*ci/p.norm)
|
||||
monew.vector = v
|
||||
uncontr[motype].append(monew)
|
||||
self._uncontracted_mo_sets = uncontr
|
||||
#endif
|
||||
return self._uncontracted_mo_sets
|
||||
|
||||
def clean_contractions(self):
|
||||
basis = self.basis
|
||||
newbasis = []
|
||||
idx = list(range(len(basis)))
|
||||
for k,b1 in enumerate(basis):
|
||||
addBasis=True
|
||||
for l, b2 in enumerate(basis[:k]):
|
||||
if b2 == b1:
|
||||
idx[k] = l
|
||||
addBasis=False
|
||||
break
|
||||
if addBasis:
|
||||
newbasis.append(b1)
|
||||
self._basis = newbasis
|
||||
|
||||
mo_sets = self.mo_sets
|
||||
for motype in self.mo_types:
|
||||
for mo in mo_sets[motype]:
|
||||
lenmovector = len(mo.vector)
|
||||
newvec = [None for i in idx]
|
||||
for i in idx:
|
||||
newvec[i] = 0.
|
||||
for k,l in enumerate(idx):
|
||||
if k < lenmovector:
|
||||
newvec[l] += mo.vector[k]
|
||||
mo.vector = []
|
||||
for c in newvec:
|
||||
if c is not None:
|
||||
mo.vector.append(c)
|
||||
|
||||
def clean_uncontractions(self):
|
||||
basis = self.uncontracted_basis
|
||||
newbasis = []
|
||||
idx = list(range(len(basis)))
|
||||
for k,b1 in enumerate(basis):
|
||||
addBasis=True
|
||||
for l, b2 in enumerate(basis[:k]):
|
||||
if b2 == b1:
|
||||
idx[k] = l
|
||||
addBasis=False
|
||||
break
|
||||
if addBasis:
|
||||
newbasis.append(b1)
|
||||
self._uncontracted_basis = newbasis
|
||||
|
||||
mo_sets = self.uncontracted_mo_sets
|
||||
for motype in self.mo_types:
|
||||
for mo in mo_sets[motype]:
|
||||
lenmovector = len(mo.vector)
|
||||
newvec = [None for i in idx]
|
||||
for i in idx:
|
||||
newvec[i] = 0.
|
||||
for k,l in enumerate(idx):
|
||||
if k < lenmovector:
|
||||
newvec[l] += mo.vector[k]
|
||||
mo.vector = []
|
||||
for c in newvec:
|
||||
if c is not None:
|
||||
mo.vector.append(c)
|
||||
|
||||
def convert_to_cartesian(self):
|
||||
basis = self.basis
|
||||
newbasis = []
|
||||
idx = list(range(len(basis)))
|
||||
map = []
|
||||
weight = []
|
||||
for i,b in enumerate(basis):
|
||||
l, m = Basis.get_lm(b.sym)
|
||||
if l is None:
|
||||
newbasis.append(b)
|
||||
map.append(i)
|
||||
weight.append(1.)
|
||||
else:
|
||||
powers, coefs = xyz_from_lm(l,m)
|
||||
for j,prim in enumerate(b.prim):
|
||||
b.coef[j] /= prim.norm
|
||||
for c, p in zip(coefs, powers):
|
||||
contr = copy.deepcopy(b)
|
||||
sym = ''
|
||||
for l,letter in enumerate('xyz'):
|
||||
sym += p[l]*letter
|
||||
contr.sym = sym
|
||||
for j,prim in enumerate(contr.prim):
|
||||
prim.sym = sym
|
||||
contr.coef[j] *= prim.norm
|
||||
newbasis.append(contr)
|
||||
map.append(i)
|
||||
weight.append(c)
|
||||
|
||||
mo_sets = self.mo_sets
|
||||
for motype in self.mo_types:
|
||||
for mo in mo_sets[motype]:
|
||||
newvec = []
|
||||
vec = mo.vector
|
||||
for i,w in zip(map,weight):
|
||||
newvec.append(vec[i]*w)
|
||||
mo.vector = newvec
|
||||
|
||||
same_as = {}
|
||||
for i,b1 in enumerate(newbasis):
|
||||
for j,b2 in enumerate(newbasis[:i]):
|
||||
if b1 == b2:
|
||||
same_as[i] = j
|
||||
weight[j] += weight[i]
|
||||
break
|
||||
to_remove = list(same_as.keys())
|
||||
to_remove.sort()
|
||||
to_remove.reverse()
|
||||
for i in to_remove:
|
||||
newbasis.pop(i)
|
||||
weight.pop(i)
|
||||
map.pop(i)
|
||||
|
||||
|
||||
for motype in self.mo_types:
|
||||
for mo in mo_sets[motype]:
|
||||
for i in to_remove:
|
||||
index = same_as[i]
|
||||
value = mo.vector.pop(i)
|
||||
mo.vector[index] += value
|
||||
|
||||
self._basis = newbasis
|
||||
self._mo_sets = mo_sets
|
||||
|
||||
def find_string(self,chars):
|
||||
"""Finds the 1st occurence of chars.
|
||||
"""
|
||||
self._pos = 0
|
||||
self.find_next_string(chars)
|
||||
|
||||
def find_last_string(self,chars):
|
||||
"""Finds the 1st occurence of chars.
|
||||
"""
|
||||
self._pos = len(self.text)-1
|
||||
self.find_prev_string(chars)
|
||||
|
||||
def find_next_string(self,chars):
|
||||
"""Finds the next occurence of chars.
|
||||
"""
|
||||
pos = self._pos
|
||||
text = self.text
|
||||
found = False
|
||||
while not found and pos < len(text):
|
||||
if chars in text[pos]:
|
||||
found = True
|
||||
else:
|
||||
pos += 1
|
||||
if not found:
|
||||
raise IndexError
|
||||
self._pos = pos
|
||||
|
||||
def find_prev_string(self,chars):
|
||||
"""Finds the next occurence of chars.
|
||||
"""
|
||||
pos = self._pos
|
||||
text = self.text
|
||||
found = False
|
||||
while not found and pos < len(text):
|
||||
if chars in text[pos]:
|
||||
found = True
|
||||
else:
|
||||
pos -= 1
|
||||
if not found:
|
||||
raise IndexError
|
||||
self._pos = pos
|
||||
|
||||
|
||||
for i, j in local_vars:
|
||||
if i not in defined_vars:
|
||||
exec(build_get_funcs(i), locals())
|
||||
exec(build_property(i,j), locals())
|
||||
del i,j
|
||||
|
||||
|
||||
|
||||
def main(fileType):
|
||||
import getopt
|
||||
print("""
|
||||
resultsFile version 1.0, Copyright (C) 2007 Anthony SCEMAMA
|
||||
resultsFile comes with ABSOLUTELY NO WARRANTY; for details see the
|
||||
gpl-license file.
|
||||
This is free software, and you are welcome to redistribute it
|
||||
under certain conditions; for details see the gpl-license file.""")
|
||||
|
||||
full_list = fileType.defined_vars + resultsFileX.defined_vars
|
||||
try:
|
||||
opts, args = getopt.gnu_getopt(sys.argv[1:],'',full_list)
|
||||
except getopt.GetoptError:
|
||||
args = []
|
||||
if len(args) == 0:
|
||||
usage(fileType)
|
||||
sys.exit(2)
|
||||
f = fileType(args[0])
|
||||
for o,a in opts:
|
||||
print(o[2:])
|
||||
print(''.join(['-' for k in o[2:]]))
|
||||
PrettyPrint = prettyPrint
|
||||
exec('PrettyPrint(f.'+o[2:]+')', locals())
|
||||
print("")
|
||||
sys.exit(0)
|
||||
|
||||
def usage(fileType):
|
||||
print("")
|
||||
print("Usage:")
|
||||
print("------")
|
||||
print("")
|
||||
print(sys.argv[0], '[options] file')
|
||||
print("")
|
||||
print("Options:")
|
||||
print("--------")
|
||||
print("")
|
||||
for o in fileType.defined_vars + resultsFileX.defined_vars:
|
||||
line = (" --"+o).ljust(30)+': '
|
||||
for l in fileType.local_vars:
|
||||
if l[0] == o:
|
||||
line += l[1]
|
||||
break
|
||||
print(line)
|
||||
print("")
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
all = [ "getFile", "lib", "Modules" ]
|
||||
|
||||
for mod in all:
|
||||
try:
|
||||
@ -42,3 +438,6 @@ for mod in all:
|
||||
pass
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
main(resultsFile)
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/python
|
||||
#!/usr/bin/python3
|
||||
# resultsFile is a library which allows to read output files of quantum
|
||||
# chemistry codes and write input files.
|
||||
# Copyright (C) 2007 Anthony SCEMAMA
|
||||
@ -26,13 +26,13 @@
|
||||
|
||||
|
||||
|
||||
from .resultsFile import *
|
||||
import resultsFile
|
||||
import sys
|
||||
|
||||
# Find fileType
|
||||
|
||||
def getFile(name):
|
||||
MyList = fileTypes+[None]
|
||||
MyList = resultsFile.fileTypes+[None]
|
||||
for fileType in MyList:
|
||||
try:
|
||||
file = fileType(name)
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python
|
||||
#!/usr/bin/env python3
|
||||
# resultsFile is a library which allows to read output files of quantum
|
||||
# chemistry codes and write input files.
|
||||
# Copyright (C) 2007 Anthony SCEMAMA
|
||||
@ -32,6 +32,8 @@ __author__ = "Anthony SCEMAMA <scemama@irsamc.ups-tlse.fr>"
|
||||
__date__ = "20 Nov 2007"
|
||||
|
||||
import os
|
||||
import os, sys
|
||||
sys.path = [ os.path.dirname(os.path.realpath(__file__)) ] + sys.path
|
||||
|
||||
wd = os.path.dirname(__file__)
|
||||
all = [ i[:-3] for i in os.listdir(wd) if i.endswith(".py") ]
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python
|
||||
#!/usr/bin/env python3
|
||||
# resultsFile is a library which allows to read output files of quantum
|
||||
# chemistry codes and write input files.
|
||||
# Copyright (C) 2007 Anthony SCEMAMA
|
||||
@ -26,7 +26,7 @@
|
||||
|
||||
|
||||
|
||||
from .library import *
|
||||
from library import *
|
||||
from math import *
|
||||
|
||||
class atom(object):
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python
|
||||
#!/usr/bin/env python3
|
||||
# resultsFile is a library which allows to read output files of quantum
|
||||
# chemistry codes and write input files.
|
||||
# Copyright (C) 2007 Anthony SCEMAMA
|
||||
@ -27,7 +27,7 @@
|
||||
|
||||
|
||||
#import pdb
|
||||
from .library import *
|
||||
from library import *
|
||||
from math import *
|
||||
import sys
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python
|
||||
#!/usr/bin/env python3
|
||||
# resultsFile is a library which allows to read output files of quantum
|
||||
# chemistry codes and write input files.
|
||||
# Copyright (C) 2007 Anthony SCEMAMA
|
||||
@ -26,7 +26,7 @@
|
||||
|
||||
|
||||
|
||||
from .library import *
|
||||
from library import *
|
||||
|
||||
class CSF(object):
|
||||
"""Class for an configuration state function."""
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/python
|
||||
#!/usr/bin/env python3
|
||||
# resultsFile is a library which allows to read output files of quantum
|
||||
# chemistry codes and write input files.
|
||||
# Copyright (C) 2007 Anthony SCEMAMA
|
||||
@ -27,7 +27,7 @@
|
||||
|
||||
|
||||
import struct
|
||||
from .library import *
|
||||
from library import *
|
||||
import sys
|
||||
|
||||
class fortranBinary(object):
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/python
|
||||
#!/usr/bin/env python3
|
||||
# resultsFile is a library which allows to read output files of quantum
|
||||
# chemistry codes and write input files.
|
||||
# Copyright (C) 2007 Anthony SCEMAMA
|
||||
@ -26,7 +26,7 @@
|
||||
|
||||
|
||||
|
||||
from .library import *
|
||||
from library import *
|
||||
from math import *
|
||||
|
||||
class integral(object):
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/python
|
||||
#!/usr/bin/env python3
|
||||
# resultsFile is a library which allows to read output files of quantum
|
||||
# chemistry codes and write input files.
|
||||
# Copyright (C) 2007 Anthony SCEMAMA
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/usr/bin/env python
|
||||
#!/usr/bin/env python3
|
||||
# resultsFile is a library which allows to read output files of quantum
|
||||
# chemistry codes and write input files.
|
||||
# Copyright (C) 2007 Anthony SCEMAMA
|
||||
@ -26,7 +26,7 @@
|
||||
|
||||
|
||||
|
||||
from .library import *
|
||||
from library import *
|
||||
from math import *
|
||||
|
||||
class orbital(object):
|
||||
|
||||
@ -1,418 +0,0 @@
|
||||
#!/usr/bin/python
|
||||
# resultsFile is a library which allows to read output files of quantum
|
||||
# chemistry codes and write input files.
|
||||
# Copyright (C) 2007 Anthony SCEMAMA
|
||||
#
|
||||
# This program is free software; you can redistribute it and/or modify
|
||||
# it under the terms of the GNU General Public License as published by
|
||||
# the Free Software Foundation; either version 2 of the License, or
|
||||
# (at your option) any later version.
|
||||
#
|
||||
# This program is distributed in the hope that it will be useful,
|
||||
# but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
# GNU General Public License for more details.
|
||||
#
|
||||
# You should have received a copy of the GNU General Public License along
|
||||
# with this program; if not, write to the Free Software Foundation, Inc.,
|
||||
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
|
||||
#
|
||||
# Anthony Scemama
|
||||
# LCPQ - IRSAMC
|
||||
# Universite Paul Sabatier
|
||||
# 118, route de Narbonne
|
||||
# 31062 Toulouse Cedex 4
|
||||
# scemama@irsamc.ups-tlse.fr
|
||||
|
||||
|
||||
from lib import *
|
||||
import lib.basis as Basis
|
||||
import sys
|
||||
import copy
|
||||
|
||||
fileTypes = []
|
||||
|
||||
local_vars = [ \
|
||||
# File properties
|
||||
( 'filename' , "Name of the results file."),
|
||||
( 'text' , "Text of the results file."),
|
||||
( 'pos' , "Position in the results file."),
|
||||
( 'date' , "When the calculation was performed."),
|
||||
( 'version' , "Version of the code generating the file."),
|
||||
( 'author' , "Who ran the calculation."),
|
||||
( 'machine' , "Machine where the calculation was run."),
|
||||
( 'memory' , "Requested memory for the calculation."),
|
||||
( 'disk' , "Requested disk space for the calculation."),
|
||||
( 'num_proc' , "Number of processors used."),
|
||||
( 'cpu_time' , "CPU time."),
|
||||
# General properties
|
||||
( 'title' , "Title of the run."),
|
||||
( 'options' , "Options given in the input file."),
|
||||
( 'units' , "Units for the geometry (au or angstroms)."),
|
||||
( 'methods' , "List of calculation methods."),
|
||||
( 'spin_restrict' , "Open-shell or closed-shell calculations."),
|
||||
( 'conv_threshs' , "List of convergence thresholds."),
|
||||
( 'energies' , "List of energies."),
|
||||
( 'one_e_energies', "List of one electron energies."),
|
||||
( 'two_e_energies', "List of two electron energies."),
|
||||
( 'ee_pot_energies',"List of electron-electron potential energies."),
|
||||
( 'Ne_pot_energies',"List of nucleus-electron potential energies."),
|
||||
( 'pot_energies' , "List of potential energies."),
|
||||
( 'kin_energies' , "List of kinetic energies."),
|
||||
( 'virials' , "Virial ratios."),
|
||||
( 'mulliken_mo' , "Mulliken atomic population in each MO."),
|
||||
( 'mulliken_ao' , "Mulliken atomic population in each AO."),
|
||||
( 'lowdin_ao' , "Lowdin atomic population in each AO."),
|
||||
( 'mulliken_atom' , "Mulliken atomic population."),
|
||||
( 'lowdin_atom' , "Lowdin atomic population."),
|
||||
( 'dipole' , "Dipole moment"),
|
||||
( 'quadrupole' , "Quadrupole moment"),
|
||||
( 'num_states' , "Number of electronic states"),
|
||||
# Geometry properties
|
||||
( 'point_group' , "Symmetry used."),
|
||||
( 'geometry' , "Atom types and coordinates."),
|
||||
( 'symmetries' , "Irreducible representations"),
|
||||
( 'num_elec' , "Number of electrons."),
|
||||
( 'num_alpha' , "Number of Alpha electrons."),
|
||||
( 'num_beta' , "Number of Beta electrons."),
|
||||
( 'charge' , "Charge of the system."),
|
||||
( 'multiplicity' , "Spin multiplicity of the system."),
|
||||
( 'nuclear_energy ', "Repulsion of the nuclei."),
|
||||
( 'gradient_energy', "Gradient of the Energy wrt nucl coord."),
|
||||
# Basis set
|
||||
( 'basis' , "Basis set definition"),
|
||||
( 'uncontracted_basis', "Uncontracted Basis set"),
|
||||
# Pseudopotentials
|
||||
( 'pseudo' , "Pseudopotential data"),
|
||||
# Orbitals
|
||||
( 'mo_sets' , "List of molecular orbitals"),
|
||||
( 'mo_types' , "Types of molecular orbitals (canonical, natural,...)"),
|
||||
( 'occ_num' , "Occupation numbers"),
|
||||
( 'uncontracted_mo_sets', "List of molecular orbitals in the uncontracted basis set."),
|
||||
# Determinants
|
||||
( 'closed_mos' , "Closed shell molecular orbitals"),
|
||||
( 'active_mos' , "Active molecular orbitals"),
|
||||
( 'virtual_mos' , "Virtual molecular orbitals"),
|
||||
( 'csf' , "List of Configuration State Functions"),
|
||||
( 'determinants' , "List of Determinants"),
|
||||
( 'csf_mo_type' , "MO type of the determinants"),
|
||||
( 'determinants_mo_type' , "MO type of the determinants"),
|
||||
( 'csf_coefficients', "Coefficients of the CSFs"),
|
||||
( 'det_coefficients', "Coefficients of the determinants"),
|
||||
# Integrals
|
||||
( 'one_e_int_ao' , "One electron integrals in AO basis"),
|
||||
( 'two_e_int_ao' , "Two electron integrals in AO basis"),
|
||||
( 'one_e_int_mo' , "One electron integrals in MO basis"),
|
||||
( 'two_e_int_mo' , "Two electron integrals in MO basis"),
|
||||
]
|
||||
|
||||
resultsFile_defined_vars = ["text","uncontracted_basis", "uncontracted_mo_sets"]
|
||||
|
||||
class resultsFile(object):
|
||||
""" Class containing the definition of files.
|
||||
"""
|
||||
|
||||
local_vars = list(local_vars)
|
||||
defined_vars = list(resultsFile_defined_vars)
|
||||
|
||||
def __init__(self,name):
|
||||
"""All local variables are set to None, except filename.
|
||||
"""
|
||||
for var, doc in local_vars:
|
||||
setattr(self,'_'+var,None)
|
||||
self._filename = name
|
||||
|
||||
|
||||
def get_text(self):
|
||||
"""Reads the whole file.
|
||||
"""
|
||||
if self._text is None:
|
||||
try:
|
||||
file = open(self.filename,"r")
|
||||
self._text = file.readlines()
|
||||
except IOError:
|
||||
print "Unable to open "+self.filename
|
||||
sys.exit(1)
|
||||
file.close()
|
||||
return self._text
|
||||
|
||||
def get_uncontracted_basis(self):
|
||||
if self._uncontracted_basis is None:
|
||||
try:
|
||||
from resultsFile_cython import get_uncontracted_basis as f
|
||||
has_cython = True
|
||||
except ImportError:
|
||||
has_cython = False
|
||||
basis = self.basis
|
||||
if has_cython:
|
||||
self._uncontracted_basis = f(basis)
|
||||
else:
|
||||
uncontr = []
|
||||
for contr in basis:
|
||||
for b in contr.prim:
|
||||
uncontr.append(b)
|
||||
self._uncontracted_basis = uncontr
|
||||
return self._uncontracted_basis
|
||||
|
||||
def get_uncontracted_mo_sets(self):
|
||||
if self._uncontracted_mo_sets is None:
|
||||
try:
|
||||
from resultsFile_cython import get_uncontracted_mo_sets as f
|
||||
has_cython = True
|
||||
except ImportError:
|
||||
has_cython = False
|
||||
if has_cython:
|
||||
self._uncontracted_mo_sets = f(self.basis,
|
||||
self.uncontracted_basis,
|
||||
self.mo_sets,
|
||||
self.mo_types)
|
||||
else:
|
||||
uncontr = {}
|
||||
basis = self.basis
|
||||
for motype in self.mo_types:
|
||||
uncontr[motype] = []
|
||||
for mo in self.mo_sets[motype]:
|
||||
lenmovector = len(mo.vector)
|
||||
monew = orbital()
|
||||
monew.basis = self.uncontracted_basis
|
||||
monew.eigenvalue = mo.eigenvalue
|
||||
monew.set = motype
|
||||
v = []
|
||||
for i, contr in enumerate(basis):
|
||||
if i<lenmovector:
|
||||
ci = mo.vector[i]
|
||||
if ci == 0.:
|
||||
for p in range(len(contr.prim)):
|
||||
v.append(0.)
|
||||
else:
|
||||
for p, c in zip(contr.prim,contr.coef):
|
||||
v.append(c*ci/p.norm)
|
||||
monew.vector = v
|
||||
uncontr[motype].append(monew)
|
||||
self._uncontracted_mo_sets = uncontr
|
||||
#endif
|
||||
return self._uncontracted_mo_sets
|
||||
|
||||
def clean_contractions(self):
|
||||
basis = self.basis
|
||||
newbasis = []
|
||||
idx = range(len(basis))
|
||||
for k,b1 in enumerate(basis):
|
||||
addBasis=True
|
||||
for l, b2 in enumerate(basis[:k]):
|
||||
if b2 == b1:
|
||||
idx[k] = l
|
||||
addBasis=False
|
||||
break
|
||||
if addBasis:
|
||||
newbasis.append(b1)
|
||||
self._basis = newbasis
|
||||
|
||||
mo_sets = self.mo_sets
|
||||
for motype in self.mo_types:
|
||||
for mo in mo_sets[motype]:
|
||||
lenmovector = len(mo.vector)
|
||||
newvec = [None for i in idx]
|
||||
for i in idx:
|
||||
newvec[i] = 0.
|
||||
for k,l in enumerate(idx):
|
||||
if k < lenmovector:
|
||||
newvec[l] += mo.vector[k]
|
||||
mo.vector = []
|
||||
for c in newvec:
|
||||
if c is not None:
|
||||
mo.vector.append(c)
|
||||
|
||||
def clean_uncontractions(self):
|
||||
basis = self.uncontracted_basis
|
||||
newbasis = []
|
||||
idx = range(len(basis))
|
||||
for k,b1 in enumerate(basis):
|
||||
addBasis=True
|
||||
for l, b2 in enumerate(basis[:k]):
|
||||
if b2 == b1:
|
||||
idx[k] = l
|
||||
addBasis=False
|
||||
break
|
||||
if addBasis:
|
||||
newbasis.append(b1)
|
||||
self._uncontracted_basis = newbasis
|
||||
|
||||
mo_sets = self.uncontracted_mo_sets
|
||||
for motype in self.mo_types:
|
||||
for mo in mo_sets[motype]:
|
||||
lenmovector = len(mo.vector)
|
||||
newvec = [None for i in idx]
|
||||
for i in idx:
|
||||
newvec[i] = 0.
|
||||
for k,l in enumerate(idx):
|
||||
if k < lenmovector:
|
||||
newvec[l] += mo.vector[k]
|
||||
mo.vector = []
|
||||
for c in newvec:
|
||||
if c is not None:
|
||||
mo.vector.append(c)
|
||||
|
||||
def convert_to_cartesian(self):
|
||||
basis = self.basis
|
||||
newbasis = []
|
||||
idx = range(len(basis))
|
||||
map = []
|
||||
weight = []
|
||||
for i,b in enumerate(basis):
|
||||
l, m = Basis.get_lm(b.sym)
|
||||
if l is None:
|
||||
newbasis.append(b)
|
||||
map.append(i)
|
||||
weight.append(1.)
|
||||
else:
|
||||
powers, coefs = xyz_from_lm(l,m)
|
||||
for j,prim in enumerate(b.prim):
|
||||
b.coef[j] /= prim.norm
|
||||
for c, p in zip(coefs, powers):
|
||||
contr = copy.deepcopy(b)
|
||||
sym = ''
|
||||
for l,letter in enumerate('xyz'):
|
||||
sym += p[l]*letter
|
||||
contr.sym = sym
|
||||
for j,prim in enumerate(contr.prim):
|
||||
prim.sym = sym
|
||||
contr.coef[j] *= prim.norm
|
||||
newbasis.append(contr)
|
||||
map.append(i)
|
||||
weight.append(c)
|
||||
|
||||
mo_sets = self.mo_sets
|
||||
for motype in self.mo_types:
|
||||
for mo in mo_sets[motype]:
|
||||
newvec = []
|
||||
vec = mo.vector
|
||||
for i,w in zip(map,weight):
|
||||
newvec.append(vec[i]*w)
|
||||
mo.vector = newvec
|
||||
|
||||
same_as = {}
|
||||
for i,b1 in enumerate(newbasis):
|
||||
for j,b2 in enumerate(newbasis[:i]):
|
||||
if b1 == b2:
|
||||
same_as[i] = j
|
||||
weight[j] += weight[i]
|
||||
break
|
||||
to_remove = same_as.keys()
|
||||
to_remove.sort()
|
||||
to_remove.reverse()
|
||||
for i in to_remove:
|
||||
newbasis.pop(i)
|
||||
weight.pop(i)
|
||||
map.pop(i)
|
||||
|
||||
|
||||
for motype in self.mo_types:
|
||||
for mo in mo_sets[motype]:
|
||||
for i in to_remove:
|
||||
index = same_as[i]
|
||||
value = mo.vector.pop(i)
|
||||
mo.vector[index] += value
|
||||
|
||||
self._basis = newbasis
|
||||
self._mo_sets = mo_sets
|
||||
|
||||
def find_string(self,chars):
|
||||
"""Finds the 1st occurence of chars.
|
||||
"""
|
||||
self._pos = 0
|
||||
self.find_next_string(chars)
|
||||
|
||||
def find_last_string(self,chars):
|
||||
"""Finds the 1st occurence of chars.
|
||||
"""
|
||||
self._pos = len(self.text)-1
|
||||
self.find_prev_string(chars)
|
||||
|
||||
def find_next_string(self,chars):
|
||||
"""Finds the next occurence of chars.
|
||||
"""
|
||||
pos = self._pos
|
||||
text = self.text
|
||||
found = False
|
||||
while not found and pos < len(text):
|
||||
if chars in text[pos]:
|
||||
found = True
|
||||
else:
|
||||
pos += 1
|
||||
if not found:
|
||||
raise IndexError
|
||||
self._pos = pos
|
||||
|
||||
def find_prev_string(self,chars):
|
||||
"""Finds the next occurence of chars.
|
||||
"""
|
||||
pos = self._pos
|
||||
text = self.text
|
||||
found = False
|
||||
while not found and pos < len(text):
|
||||
if chars in text[pos]:
|
||||
found = True
|
||||
else:
|
||||
pos -= 1
|
||||
if not found:
|
||||
raise IndexError
|
||||
self._pos = pos
|
||||
|
||||
|
||||
for i, j in local_vars:
|
||||
if i not in defined_vars:
|
||||
exec build_get_funcs(i) in locals()
|
||||
exec build_property(i,j) in locals()
|
||||
del i,j
|
||||
|
||||
|
||||
def main(fileType):
|
||||
import getopt
|
||||
print """
|
||||
resultsFile version 1.0, Copyright (C) 2007 Anthony SCEMAMA
|
||||
resultsFile comes with ABSOLUTELY NO WARRANTY; for details see the
|
||||
gpl-license file.
|
||||
This is free software, and you are welcome to redistribute it
|
||||
under certain conditions; for details see the gpl-license file."""
|
||||
|
||||
full_list = fileType.defined_vars + resultsFile.defined_vars
|
||||
try:
|
||||
opts, args = getopt.gnu_getopt(sys.argv[1:],'',full_list)
|
||||
except getopt.GetoptError:
|
||||
args = []
|
||||
if len(args) == 0:
|
||||
usage(fileType)
|
||||
sys.exit(2)
|
||||
f = fileType(args[0])
|
||||
for o,a in opts:
|
||||
print o[2:]
|
||||
print ''.join(['-' for k in o[2:]])
|
||||
PrettyPrint = prettyPrint
|
||||
exec 'PrettyPrint(f.'+o[2:]+')' in locals()
|
||||
print ""
|
||||
sys.exit(0)
|
||||
|
||||
def usage(fileType):
|
||||
print ""
|
||||
print "Usage:"
|
||||
print "------"
|
||||
print ""
|
||||
print sys.argv[0], '[options] file'
|
||||
print ""
|
||||
print "Options:"
|
||||
print "--------"
|
||||
print ""
|
||||
for o in fileType.defined_vars + resultsFile.defined_vars:
|
||||
line = (" --"+o).ljust(30)+': '
|
||||
for l in fileType.local_vars:
|
||||
if l[0] == o:
|
||||
line += l[1]
|
||||
break
|
||||
print line
|
||||
print ""
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
main(resultsFile)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user