mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-28 14:15:30 -04:00
update python3 compatibility of contrib scripts.
This update simply updates compliance of print statements, remove mixed space/tab indentation, exception construction calls and moves imports to start of script.
This commit is contained in:
Mark Driver
parent
1e724c2852
commit
660b4699de
7 changed files with 180 additions and 194 deletions
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@ -434,9 +434,9 @@ class File(PlotItem):
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"using " +
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string.join(map(repr, self.using), ':'))
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elif type(self.using) == type(1):
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self.options.insert(0, "using " + `self.using`)
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self.options.insert(0, "using " + repr(self.using))
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else:
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raise OptionException('using=' + `self.using`)
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raise OptionException('using=' + repr(self.using))
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class Data(File):
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@ -996,7 +996,7 @@ if __name__ == '__main__':
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g2.plot(Func("x**2", title="calculated by gnuplot"), d)
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# Save what we just plotted as a color postscript file:
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print "\n******** Generating postscript file 'gnuplot_test1.ps' ********\n"
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print("\n******** Generating postscript file 'gnuplot_test1.ps' ********\n")
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g2.hardcopy('gnuplot_test_plot.ps', color=1)
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# Demonstrate a 3-d plot:
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@ -1028,16 +1028,16 @@ if __name__ == '__main__':
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# Enable the following code to test the old-style gnuplot interface
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if 0:
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# List of (x, y) pairs
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plot([(0.,1),(1.,5),(2.,3),(3.,4)])
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# List of (x, y) pairs
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plot([(0.,1),(1.,5),(2.,3),(3.,4)])
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# List of y values, file output
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print "\n Generating postscript file 'gnuplot_test2.ps'\n"
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plot([1, 5, 3, 4], file='gnuplot_test2.ps')
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# List of y values, file output
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print("\n Generating postscript file 'gnuplot_test2.ps'\n")
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plot([1, 5, 3, 4], file='gnuplot_test2.ps')
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# Two plots; each given by a 2d array
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x = arange(10, typecode=Float)
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y1 = x**2
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y2 = (10-x)**2
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plot(transpose(array([x, y1])), transpose(array([x, y2])))
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# Two plots; each given by a 2d array
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x = arange(10, typecode=Float)
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y1 = x**2
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y2 = (10-x)**2
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plot(transpose(array([x, y1])), transpose(array([x, y2])))
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@ -7,6 +7,12 @@ DBL = 1013
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from Tkinter import *
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import signal
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from SimpleDialog import *
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import tkSimpleDialog
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import os
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import string
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import types
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class Xrtdb:
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def __init__(self):
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@ -72,8 +78,6 @@ class Xrtdb:
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# end def __init__
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def new(self):
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from SimpleDialog import *
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import tkSimpleDialog
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self.selection_clear()
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@ -107,8 +111,7 @@ class Xrtdb:
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# end def new
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def edit(self):
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from SimpleDialog import *
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try:
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name = self.selection_value()
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except:
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@ -156,7 +159,7 @@ class Xrtdb:
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# end def delete
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def help(self):
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from SimpleDialog import *
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dialog = SimpleDialog(self.root,
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text="Quit \t- immediately exits.\n"
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"Delete \t- deletes selected entry.\n"
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@ -213,14 +216,12 @@ class Xrtdb:
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# end def set_text
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def edit_tmpfile(self):
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import os
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if (os.system('emacs xrtdbtmp.txt')):
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raise "Edit failed"
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# end if
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# end def edit_tmpfile
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def delete_tmpfile(self):
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import os
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try:
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os.remove('xrtdbtmp.txt')
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except:
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@ -228,8 +229,7 @@ class Xrtdb:
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# end try
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# end def delete_tmpfile
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def write_tmpfile(self, values, ma_type):
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import types
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def write_tmpfile(self, values, ma_type):
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tmpfile = open('xrtdbtmp.txt','w+')
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if (type(values) == type([])):
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for value in values:
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@ -241,8 +241,7 @@ class Xrtdb:
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tmpfile.close()
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# end def write_tmpfile
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def read_tmpfile(self, ma_type):
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import string
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def read_tmpfile(self, ma_type):
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result = []
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tmpfile = open('xrtdbtmp.txt','r')
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@ -271,8 +270,8 @@ class Xrtdb:
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return result
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# end def read_tmpfile
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def process_tmpfile(self, name, ma_type, isnew):
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from SimpleDialog import *
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def process_tmpfile(self, name, ma_type, isnew):
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# Edit tmpfile
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# Prompt for saving changes
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# Try to read the results
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@ -302,75 +301,74 @@ class Xrtdb:
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except NWChemError:
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self.set_text("%s save failed!" % name)
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# end try
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if (isnew):
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if (isnew):
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# end if
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# end if
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# end def process_tmpfile
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n = 0
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try:
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while (name > self.listbox.get(n)):
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n = n + 1
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# end while
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except:
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pass
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# end try
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self.listbox.insert(n,name)
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self.listbox.see(n)
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n = 0
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try:
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while (name > self.listbox.get(n)):
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n = n + 1
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# end while
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except:
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pass
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# end try
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self.listbox.insert(n,name)
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self.listbox.see(n)
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else:
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self.set_text("%s nothing saved" % name)
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self.set_text("%s nothing saved" % name)
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self.selection_clear()
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def value_to_string(self,value,ma_type):
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def value_to_string(self,value,ma_type):
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if (ma_type == INT):
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return "%d" % value
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return "%d" % value
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elif (ma_type == DBL):
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return "%21.15e" % value
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return "%21.15e" % value
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elif (ma_type == LOGICAL):
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if (value):
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return "true"
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else:
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return "false"
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if (value):
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return "true"
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else:
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return "false"
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# end if
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elif (ma_type == 1000): # since Tk overwrites defn of CHAR
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return value
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return value
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else:
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return value
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return value
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# end if
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# end def value_to_string
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def string_to_value(self,value,ma_type):
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import string
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def string_to_value(self,value,ma_type):
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if (ma_type == INT):
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return string.atoi(value)
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return string.atoi(value)
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elif (ma_type == DBL):
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return string.atof(value)
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return string.atof(value)
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elif (ma_type == LOGICAL):
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if (value == "true"):
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return 1
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elif (value == "false"):
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return 0
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else:
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raise NWChemError,'invalid value'
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if (value == "true"):
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return 1
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elif (value == "false"):
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return 0
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else:
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raise NWChemError('invalid value')
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# end if
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elif (ma_type == 1000): # since Tk overwrites defn of CHAR
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return value
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else:
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raise NWChemError,'invalid type'
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raise NWChemError('invalid type')
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# end if
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# end def string_to_value
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def ma_type_name(self, ma_type):
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def ma_type_name(self, ma_type):
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if (ma_type == INT):
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return "int"
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return "int"
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elif (ma_type == DBL):
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return "double"
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return "double"
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elif (ma_type == LOGICAL):
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return "logical"
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return "logical"
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elif (ma_type == 1000): # since Tk overwrites defn of CHAR
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return "char"
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return "char"
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else:
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raise NWChemError,'invalid type'
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raise NWChemError('invalid type')
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# end if
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# end def ma_type_name
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# end class Xrtdb
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@ -68,10 +68,10 @@ class Cube:
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fac = 0.999999999999999
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ix, iy, iz = int((x-self.r0[0])*fac/self.dx), int((y-self.r0[1])*fac/self.dy), int((z-self.r0[2])*fac/self.dz)
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if ix<0 or ix>=(self.Nx-1) or iy<0 or iy>=(self.Ny-1) or iz<0 or iz>=(self.Nz-1):
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print "Trying to find containing box for point out of bounds"
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print "point", (x,y,z)
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print "lower", self.r0
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print "upper", self.r1
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print("Trying to find containing box for point out of bounds")
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print("point", (x,y,z))
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print("lower", self.r0)
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print("upper", self.r1)
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raise IndexError
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return ix, iy, iz
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@ -79,7 +79,7 @@ class Cube:
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''' Linear interpolation in 1D ... [xlo---x---xhi] '''
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if (xlo-x)>self.eps or (x-xhi)>self.eps:
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print "linear_1d: extrapolating! (x, xlo, xhi):", x, xlo, xhi
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print("linear_1d: extrapolating! (x, xlo, xhi):", x, xlo, xhi)
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raise IndexError
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return flo + (fhi-flo)*(x-xlo)/(xhi-xlo)
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@ -160,8 +160,8 @@ def load_gaussian(filename):
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maxval = max(maxval,abs(value))
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c[(ix,iy,iz)] = value
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except:
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print line
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print n
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print(line)
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print(n)
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raise IndexError
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n = n + 1
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if n == 6:
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@ -187,13 +187,13 @@ if __name__ == "__main__":
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# print the interpolated function and error out along a line
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dx,dy,dz = (r1[0]-r0[0])/10, (r1[1]-r0[1])/10, (r1[2]-r0[2])/10,
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print " x y z exact interp error"
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print "------ ------ ------ ---------- ---------- ----------"
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print(" x y z exact interp error")
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print("------ ------ ------ ---------- ---------- ----------")
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for i in range(11):
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x,y,z = r0[0]+i*dx, r0[1]+i*dy, r0[2]+i*dz
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numeric = c.interp(x,y,z)
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exact = testfun(x,y,z)
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print "%6.2f %6.2f %6.2f %10.6f %10.6f %10.2e" % (x,y,z,exact,numeric,exact-numeric)
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print("%6.2f %6.2f %6.2f %10.6f %10.6f %10.2e" % (x,y,z,exact,numeric,exact-numeric))
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test()
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@ -74,7 +74,7 @@ def printvector(a):
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n = len(a)
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for i in range(n):
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print ("%12.5e "%a[i]),
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print " "
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print(" ")
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def printmatrix(a):
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n = len(a)
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@ -152,10 +152,10 @@ def quadratic_step(trust, g0, h0):
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if h0 > 0:
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delta2 = -g0/h0
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if abs(delta2) > trust:
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print " Step restriction: %f %f " % (delta2, trust)
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print(" Step restriction: %f %f " % (delta2, trust))
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delta2 = abs(trust*delta2)/delta2
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else:
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print " Negative curvature "
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print(" Negative curvature ")
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delta2 = -abs(trust*g0)/g0
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return delta2
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@ -169,26 +169,24 @@ def linesearch(func, x0, s, lsgrad, eps):
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# bracketed the minimum or gone downhil with enough
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# energy difference to start fitting
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print " Line search: step alpha grad hess value"
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print " ---- --------- -------- -------- ----------------"
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print(" Line search: step alpha grad hess value")
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print(" ---- --------- -------- -------- ----------------")
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trust = 0.2
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alpha0 = 0.0
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f0 = func(x0)
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print " %9.2e %8.1e %16.8f" % \
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(alpha0, lsgrad, f0)
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print(" %9.2e %8.1e %16.8f" % (alpha0, lsgrad, f0))
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if lsgrad < 0:
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alpha1 = alpha0 + trust
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else:
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alpha1 = alpha0 - trust
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f1 = func(takestep(x0,s,alpha1))
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print " %9.2e %16.8f" % \
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(alpha1, f1)
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print(" %9.2e %16.8f" % (alpha1, f1))
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while f1 > f0:
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if trust < 0.00125:
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print " system is too badly conditioned for initial step"
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print(" system is too badly conditioned for initial step")
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return (alpha0,f0) # Cannot seem to find my way
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trust = trust * 0.5
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if lsgrad < 0:
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@ -196,8 +194,7 @@ def linesearch(func, x0, s, lsgrad, eps):
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else:
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alpha1 = alpha0 - trust
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f1 = func(takestep(x0,s,alpha1))
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print " %9.2e %16.8f" % \
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(alpha1, f1)
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print(" %9.2e %16.8f" % (alpha1, f1))
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g0 = lsgrad
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h0 = (f1-f0-alpha1*g0)/alpha1**2
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@ -217,21 +214,20 @@ def linesearch(func, x0, s, lsgrad, eps):
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if iter == 1:
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f2prev = f2
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print " %9.2e %16.8f" % \
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(alpha2, f2)
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print(" %9.2e %16.8f" % (alpha2, f2))
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# Check for convergence or insufficient precision to proceed further
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if (abs(f0-f1)<(10*eps)) and (abs(f1-f2)<(10*eps)):
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print " ",
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print " Insufficient precision ... terminating LS"
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print(" ")
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print(" Insufficient precision ... terminating LS")
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break
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if (f2-f2prev) > 0:
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# New point is higher than previous worst
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if nbackstep < 3:
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nbackstep = nbackstep + 1
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print " ",
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print " Back stepping due to uphill step"
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print(" ")
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print(" Back stepping due to uphill step")
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trust = max(0.01,0.2*abs(alpha2 - alpha0)) # Reduce trust radius
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alpha2 = alpha0 + 0.2*(alpha2 - alpha0)
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continue
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@ -251,12 +247,11 @@ def linesearch(func, x0, s, lsgrad, eps):
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alpha1, alpha2, f1, f2 = alpha2, alpha1, f2, f1
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(f0, g0, h0) = quadfit(alpha0, f0, alpha1, f1, alpha2, f2)
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print " %4i %9.2e %8.1e %8.1e %16.8f" % \
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(iter, alpha0, g0, h0, f0)
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print(" %4i %9.2e %8.1e %8.1e %16.8f" %(iter, alpha0, g0, h0, f0))
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if (h0>0.0) and (abs(g0) < 0.03*abs(lsgrad)):
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print " ",
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print " gradient reduced 30-fold ... terminating LS"
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print(" ")
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print(" gradient reduced 30-fold ... terminating LS")
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break
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# Determine the next step
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@ -264,8 +259,8 @@ def linesearch(func, x0, s, lsgrad, eps):
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alpha2 = alpha0 + delta
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df = g0*delta + 0.5*h0*delta*delta
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if abs(df) < 10.0*eps:
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print " ",
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print " projected energy reduction < 10*eps ... terminating LS"
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print(" ")
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print(" projected energy reduction < 10*eps ... terminating LS")
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break
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@ -404,7 +399,7 @@ def hessian_update_bfgs(hp, dx, g, gp):
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for j in range(n):
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h[i][j] = h[i][j] + dg[i]*dg[j]/dxdg - hdx[i]*hdx[j]/dxhdx
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else:
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print ' BFGS not updating dxdg (%e), dgdg (%e), dxhdx (%f), dxdx(%e)' % (dxdg, dgdg, dxhdx, dxdx)
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print(' BFGS not updating dxdg (%e), dgdg (%e), dxhdx (%f), dxdx(%e)' % (dxdg, dgdg, dxhdx, dxdx))
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return h
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@ -442,16 +437,16 @@ def quasinr(func, guess, tol, eps, printvar=None):
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(value,g,h) = numderiv(func, x, step, eps)
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gmax = max(map(abs,g))
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print ' '
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print ' iter gmax value '
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print ' ---- --------- ----------------'
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print "%4i %9.2e %16.8f" % (iter,gmax,value)
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print(' ')
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print(' iter gmax value ')
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print(' ---- --------- ----------------')
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print("%4i %9.2e %16.8f" % (iter,gmax,value))
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if (printvar):
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printvar(x)
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||||
if gmax < tol:
|
||||
print ' Converged!'
|
||||
print(' Converged!')
|
||||
break
|
||||
|
||||
if iter == 0:
|
||||
|
|
@ -463,14 +458,14 @@ def quasinr(func, guess, tol, eps, printvar=None):
|
|||
(v,e) = jacobi(hessian)
|
||||
emax = max(map(abs,e))
|
||||
emin = emax*1e-4 # Control noise in small eigenvalues
|
||||
print '\n Eigenvalues of the Hessian:'
|
||||
print('\n Eigenvalues of the Hessian:')
|
||||
printvector(e)
|
||||
|
||||
# Transform to spectral form, take step, transform back
|
||||
gs = mxv(v,g)
|
||||
for i in range(n):
|
||||
if e[i] < emin:
|
||||
print ' Mode %d: small/negative eigenvalue (%f).' % (i, e[i])
|
||||
print(' Mode %d: small/negative eigenvalue (%f).' % (i, e[i]))
|
||||
s[i] = -gs[i]/emin
|
||||
else:
|
||||
s[i] = -gs[i]/e[i]
|
||||
|
|
@ -481,8 +476,7 @@ def quasinr(func, guess, tol, eps, printvar=None):
|
|||
for i in range(n):
|
||||
trust = max(abs(x[i]),abs(x[i]/sqrt(max(1e-4,abs(hessian[i][i])))))
|
||||
if abs(s[i]) > trust:
|
||||
print ' restricting ', i, trust, abs(x[i]), \
|
||||
abs(x[i]/sqrt(abs(hessian[i][i]))), s[i]
|
||||
print(' restricting ', i, trust, abs(x[i]), abs(x[i]/sqrt(abs(hessian[i][i]))), s[i])
|
||||
scale = min(scale,trust/abs(s[i]))
|
||||
if scale != 1.0:
|
||||
for i in range(n):
|
||||
|
|
@ -491,7 +485,7 @@ def quasinr(func, guess, tol, eps, printvar=None):
|
|||
(alpha,value) = linesearch(func, x, s, dot(s,g), eps)
|
||||
|
||||
if alpha == 0.0:
|
||||
print ' Insufficient precision to proceed further'
|
||||
print(' Insufficient precision to proceed further')
|
||||
break
|
||||
|
||||
for i in range(n):
|
||||
|
|
@ -516,13 +510,13 @@ def cgminold(func, dfunc, guess, tol):
|
|||
g = dfunc(x)
|
||||
gmax = max(map(abs,g))
|
||||
|
||||
print ' '
|
||||
print ' iter gmax value '
|
||||
print ' ---- --------- ----------------'
|
||||
print "%4i %9.2e %16.8f" % (iter,gmax,value)
|
||||
print(' ')
|
||||
print(' iter gmax value ')
|
||||
print(' ---- --------- ----------------')
|
||||
print("%4i %9.2e %16.8f" % (iter,gmax,value))
|
||||
|
||||
if gmax < tol:
|
||||
print ' Converged!'
|
||||
print(' Converged!')
|
||||
break
|
||||
|
||||
if (iter == 0) or ((iter%20) == 0):
|
||||
|
|
@ -563,13 +557,13 @@ def cgmin(func, dfunc, guess, tol, precond=None, reset=None):
|
|||
g = dfunc(x)
|
||||
gmax = max(map(abs,g))
|
||||
|
||||
print ' '
|
||||
print ' iter gmax value '
|
||||
print ' ---- --------- ----------------'
|
||||
print "%4i %9.2e %16.8f" % (iter,gmax,value)
|
||||
print(' ')
|
||||
print(' iter gmax value ')
|
||||
print(' ---- --------- ----------------')
|
||||
print("%4i %9.2e %16.8f" % (iter,gmax,value))
|
||||
|
||||
if gmax < tol:
|
||||
print ' Converged!'
|
||||
print(' Converged!')
|
||||
break
|
||||
|
||||
if precond:
|
||||
|
|
@ -637,16 +631,16 @@ def cgmin2(func, guess, tol, eps, printvar=None,reset=None):
|
|||
(value,g,hh) = numderiv(func, x, step, eps)
|
||||
gmax = max(map(abs,g))
|
||||
|
||||
print ' '
|
||||
print ' iter gmax value '
|
||||
print ' ---- --------- ----------------'
|
||||
print "%4i %9.2e %16.8f" % (iter,gmax,value)
|
||||
print(' ')
|
||||
print(' iter gmax value ')
|
||||
print(' ---- --------- ----------------')
|
||||
print("%4i %9.2e %16.8f" % (iter,gmax,value))
|
||||
|
||||
if (printvar):
|
||||
printvar(x)
|
||||
|
||||
if gmax < tol:
|
||||
print ' Converged!'
|
||||
print(' Converged!')
|
||||
break
|
||||
|
||||
if (iter % reset) == 0:
|
||||
|
|
@ -664,7 +658,7 @@ def cgmin2(func, guess, tol, eps, printvar=None,reset=None):
|
|||
# means that we don't have enough info.
|
||||
if (iter % reset) == 0:
|
||||
if iter != 0:
|
||||
print" Resetting conjugacy"
|
||||
print(" Resetting conjugacy")
|
||||
beta = 0.0
|
||||
else:
|
||||
beta = (dot(precondg,g) - dot(precondg,gp))/(dot(s,g)-dot(s,gp))
|
||||
|
|
@ -677,12 +671,12 @@ def cgmin2(func, guess, tol, eps, printvar=None,reset=None):
|
|||
if alpha == 0.0:
|
||||
# LS failed, probably due to lack of precision.
|
||||
if beta != 0.0:
|
||||
print "LS failed - trying preconditioned steepest descent direction"
|
||||
print("LS failed - trying preconditioned steepest descent direction")
|
||||
for i in range(n):
|
||||
s[i] = -g[i]
|
||||
(alpha,value) = linesearch(func, x, s, dot(s,g), eps)
|
||||
if alpha == 0.0:
|
||||
print " Insufficient precision to proceed further"
|
||||
print(" Insufficient precision to proceed further")
|
||||
break
|
||||
|
||||
for i in range(n):
|
||||
|
|
@ -719,22 +713,22 @@ if __name__ == '__main__':
|
|||
return sum
|
||||
|
||||
|
||||
print '\n\n TESTING QUASI-NR SOLVER \n\n'
|
||||
print('\n\n TESTING QUASI-NR SOLVER \n\n')
|
||||
quasinr(f, [1.,0.5,0.3,-0.4], 1e-4, 1e-10)
|
||||
|
||||
print '\n\n TESTING GC WITH NUM. GRAD. AND DIAG. PRECOND.\n\n'
|
||||
print('\n\n TESTING GC WITH NUM. GRAD. AND DIAG. PRECOND.\n\n')
|
||||
cgmin2(f, [1.,0.5,0.3,-0.4], 1e-4, 1e-10, reset=20)
|
||||
|
||||
print '\n\n TESTING GC WITH ANAL. GRAD. AND WITHOUT OPTIONAL PRECOND.\n\n'
|
||||
print('\n\n TESTING GC WITH ANAL. GRAD. AND WITHOUT OPTIONAL PRECOND.\n\n')
|
||||
cgmin(f, df, [1.,0.5,0.3,-0.4], 1e-4)
|
||||
|
||||
print '\n\n TESTING GC WITH ANAL. GRAD. AND WITH OPTIONAL PRECOND.\n\n'
|
||||
print('\n\n TESTING GC WITH ANAL. GRAD. AND WITH OPTIONAL PRECOND.\n\n')
|
||||
cgmin(f, df, [1.,0.5,0.3,-0.4], 1e-4, precond=precond)
|
||||
|
||||
print '\n\n TESTING GC WITH ANAL. GRAD. AND NO PRECOND.\n\n'
|
||||
print('\n\n TESTING GC WITH ANAL. GRAD. AND NO PRECOND.\n\n')
|
||||
cgminold(f, df, [1.,0.5,0.3,-0.4], 1e-4)
|
||||
|
||||
print '\n\n TESTING JACOBI EIGENSOLVER\n\n'
|
||||
print('\n\n TESTING JACOBI EIGENSOLVER\n\n')
|
||||
n = 50
|
||||
a = zeromatrix(n,n)
|
||||
for i in range(n):
|
||||
|
|
@ -743,7 +737,7 @@ if __name__ == '__main__':
|
|||
|
||||
(v,e)= jacobi(a)
|
||||
|
||||
print ' eigenvalues'
|
||||
print(' eigenvalues')
|
||||
printvector(e)
|
||||
#print ' v '
|
||||
#printmatrix(v)
|
||||
|
|
@ -754,4 +748,4 @@ if __name__ == '__main__':
|
|||
err = max(err,abs(ev[i][j] - e[i]*v[i][j]))
|
||||
err = err/(n*max(1.0,abs(e[i])))
|
||||
if err > 1e-12:
|
||||
print ' Error in eigenvector ', i, err
|
||||
print(' Error in eigenvector ', i, err)
|
||||
|
|
|
|||
|
|
@ -159,10 +159,10 @@ if __name__ == '__main__':
|
|||
kwargs['plot_triplet'] = False
|
||||
kwargs['plot_unrestricted'] = True
|
||||
if key == '-h':
|
||||
print __doc__
|
||||
print(__doc__)
|
||||
sys.exit()
|
||||
if len(args) == 0:
|
||||
print __doc__
|
||||
print(__doc__)
|
||||
sys.exit()
|
||||
for fname in args:
|
||||
nwchem_tddft_spectrum(fname,**kwargs)
|
||||
|
|
|
|||
|
|
@ -239,8 +239,7 @@ class Excel:
|
|||
try:
|
||||
charttype = charttypes[charttype]
|
||||
except KeyError:
|
||||
print 'Excel.chartSelectedRange: Unkown charttype', charttype, \
|
||||
' defaulting to XY'
|
||||
print('Excel.chartSelectedRange: Unkown charttype', charttype, ' defaulting to XY')
|
||||
charttype = charttypes['xy']
|
||||
|
||||
# Make the chart and set how the data will be interpreted
|
||||
|
|
@ -254,8 +253,7 @@ class Excel:
|
|||
elif plotby == 'columns':
|
||||
self.xlApp.ActiveChart.PlotBy = xlColumns
|
||||
else:
|
||||
print 'Excel.chartSelectedRange: Unknown plotby', charttype, \
|
||||
' defaulting to columns'
|
||||
print('Excel.chartSelectedRange: Unknown plotby', charttype, ' defaulting to columns')
|
||||
self.xlApp.ActiveChart.PlotBy = xlColumns
|
||||
|
||||
# Set the title and axis labels
|
||||
|
|
@ -329,7 +327,7 @@ class Excel:
|
|||
if absrow: ar = '$'
|
||||
if abscol: ac = '$'
|
||||
if col < 1 or col > 256:
|
||||
raise RangeError, 'column index must be in [1,256]'
|
||||
raise RangeError('column index must be in [1,256]')
|
||||
(c1,c2) = divmod(col-1,26)
|
||||
if c1:
|
||||
c = uppercase[c1] + uppercase[c2]
|
||||
|
|
@ -368,21 +366,21 @@ if __name__ == "__main__":
|
|||
import time
|
||||
# Make a worksheet and test set/getCell
|
||||
xls = Excel()
|
||||
print ' Setting cell(2,2) to "Hi"'
|
||||
print(' Setting cell(2,2) to "Hi"')
|
||||
xls.setCell("Hi", 2, 2)
|
||||
print xls.getCell(2,2)
|
||||
print ' Setting cell(1,2) to "(1,2)"'
|
||||
print(xls.getCell(2,2))
|
||||
print(' Setting cell(1,2) to "(1,2)"')
|
||||
xls.setCell("(1,2)", 1, 2)
|
||||
print ' Setting cell(2,1) to "(1,2)"'
|
||||
print(' Setting cell(2,1) to "(1,2)"')
|
||||
xls.setCell("(2,1)", 2, 1)
|
||||
xls.visible()
|
||||
|
||||
# Test setting a range to a scalar and getting contiguous range
|
||||
print ' Setting 9,1,12,2 to 0'
|
||||
print(' Setting 9,1,12,2 to 0')
|
||||
xls.setRange(0,9,1,12,2)
|
||||
print ' Getting same contiguous range back ... expecting matrix(4,2)=0'
|
||||
print(' Getting same contiguous range back ... expecting matrix(4,2)=0')
|
||||
value = xls.getContiguousRange(9,1)
|
||||
print value
|
||||
print(value)
|
||||
|
||||
# Test setting/getting a range from/to a matrix
|
||||
n = 3
|
||||
|
|
@ -392,12 +390,12 @@ if __name__ == "__main__":
|
|||
x[i] = [0]*m
|
||||
for j in range(m):
|
||||
x[i][j] = i + j
|
||||
print ' Setting range (3:,4:) to '
|
||||
print x
|
||||
print(' Setting range (3:,4:) to ')
|
||||
print(x)
|
||||
xls.setRange(x,3,4) # Auto determination of the bottom corner
|
||||
print ' Got back from same range ',3,3,3+n-1,4+m-1
|
||||
print(' Got back from same range ',3,3,3+n-1,4+m-1)
|
||||
y = xls.getRange(3,4,3+n-1,4+m-1)
|
||||
print y
|
||||
print(y)
|
||||
|
||||
# Add names for the series that will eventually become the chart
|
||||
names = []
|
||||
|
|
@ -406,7 +404,7 @@ if __name__ == "__main__":
|
|||
xls.setRange(names,2,4)
|
||||
|
||||
# Test selecting a range
|
||||
print ' Selecting range ', 3,3,3+n-1,4+m-1
|
||||
print(' Selecting range ', 3,3,3+n-1,4+m-1)
|
||||
xls.selectRange(3,4,3+n-1,4+m-1)
|
||||
|
||||
# Test general matrix
|
||||
|
|
@ -420,7 +418,7 @@ if __name__ == "__main__":
|
|||
|
||||
# Test making an x-y plot just from the data ... use a
|
||||
# second sheet and the simple chart interface
|
||||
print ' Creating chart of sin(x) and cos(x) using second sheet'
|
||||
print(' Creating chart of sin(x) and cos(x) using second sheet')
|
||||
n = 20
|
||||
m = 3
|
||||
h = 2*pi/(n-1)
|
||||
|
|
@ -435,26 +433,22 @@ if __name__ == "__main__":
|
|||
# Use absolute values for the rows but not the columns to test
|
||||
# reuse of the formula.
|
||||
formula = '=sum('+xls.a1(2,2,absrow=1)+':'+xls.a1(21,2,absrow=1)+')'
|
||||
print ' The formula is ', formula
|
||||
print(' The formula is ', formula)
|
||||
xls.setCell('Total',23,1,sheet=2)
|
||||
xls.setCell(formula,23,2,sheet=2)
|
||||
xls.setCell(formula,23,3,sheet=2)
|
||||
# Getting the cell contents back will get the value not the formula
|
||||
print ' The formula from the sheet is ', xls.getCellFormula(23,2,sheet=2)
|
||||
print ' The value of the formula (sum of sin) is ', \
|
||||
xls.getCell(23,2,sheet=2)
|
||||
print ' The formula from where there is only the value "Total" is', \
|
||||
xls.getCellFormula(23,1,sheet=2)
|
||||
print ' The formula from where there is nothing ',\
|
||||
xls.getCellFormula(23,4,sheet=2)
|
||||
print ' The value from where there is nothing ',\
|
||||
xls.getCell(23,4,sheet=2)
|
||||
print(' The formula from the sheet is ', xls.getCellFormula(23,2,sheet=2))
|
||||
print(' The value of the formula (sum of sin) is ', xls.getCell(23,2,sheet=2))
|
||||
print(' The formula from where there is only the value "Total" is', xls.getCellFormula(23,1,sheet=2))
|
||||
print(' The formula from where there is nothing ', xls.getCellFormula(23,4,sheet=2))
|
||||
print(' The value from where there is nothing ', xls.getCell(23,4,sheet=2))
|
||||
|
||||
# Make a surface plot by creating a 2-D grid bordered on the
|
||||
# left and top with strings to indicate the values. Note the
|
||||
# use of a single quote before the value in the labels in
|
||||
# order to force Excel to treat them as strings.
|
||||
print ' Create surface chart of exp(-0.1*r*r)*cos(1.3*r)'
|
||||
print(' Create surface chart of exp(-0.1*r*r)*cos(1.3*r)')
|
||||
n = 10
|
||||
h = 2*pi/(n-1)
|
||||
data = range(n+1)
|
||||
|
|
@ -487,7 +481,7 @@ if __name__ == "__main__":
|
|||
xls.setRange(data,1,5,sheet=2)
|
||||
|
||||
# Finally make a chart with all options set
|
||||
print ' Creating chart of sin(x) and cos(x) using second sheet'
|
||||
print(' Creating chart of sin(x) and cos(x) using second sheet')
|
||||
n = 81
|
||||
data = range(n+1)
|
||||
data[0] = ['Age', 'Wisdom']
|
||||
|
|
|
|||
|
|
@ -50,21 +50,21 @@ def pes_scan(input,start,end,nstep,theory,task):
|
|||
results = []
|
||||
|
||||
if (len(start) != len(end)):
|
||||
raise NWChemError,'pes_scan: inconsistent #parameters'
|
||||
raise NWChemError('pes_scan: inconsistent #parameters')
|
||||
|
||||
npoint = (nstep+1)**len(start)
|
||||
|
||||
if (ga_nodeid() == 0):
|
||||
print ' '
|
||||
print ' Doing a PES Scan on input '
|
||||
print ' -------------------------'
|
||||
print ' '
|
||||
print input
|
||||
print ' '
|
||||
print ' Number of points ', npoint
|
||||
print ' Minimum values ', start
|
||||
print ' Maximum values ', end
|
||||
print ' '
|
||||
print(' ')
|
||||
print(' Doing a PES Scan on input ')
|
||||
print(' -------------------------')
|
||||
print(' ')
|
||||
print(input)
|
||||
print(' ')
|
||||
print(' Number of points ', npoint)
|
||||
print(' Minimum values ', start)
|
||||
print(' Maximum values ', end)
|
||||
print(' ')
|
||||
|
||||
step = []
|
||||
for i in range (0, len(start)):
|
||||
|
|
@ -102,28 +102,28 @@ def pes_scan(input,start,end,nstep,theory,task):
|
|||
|
||||
|
||||
if (ga_nodeid() == 0):
|
||||
print ' '
|
||||
print ' Scanning NWChem input - point %d of %d ' % (i+1,npoint)
|
||||
print ' '
|
||||
print input % tuple(new)
|
||||
print ' '
|
||||
print(' ')
|
||||
print(' Scanning NWChem input - point %d of %d ' % (i+1,npoint))
|
||||
print(' ')
|
||||
print(input % tuple(new))
|
||||
print(' ')
|
||||
|
||||
input_parse(input % tuple(new))
|
||||
result = task(theory)
|
||||
if (ga_nodeid() == 0):
|
||||
print ' '
|
||||
print ' Scanning NWChem input - results from point ', i+1
|
||||
print ' '
|
||||
print result
|
||||
print ' '
|
||||
print(' ')
|
||||
print(' Scanning NWChem input - results from point ', i+1)
|
||||
print(' ')
|
||||
print(result)
|
||||
print(' ')
|
||||
results.append((new,result));
|
||||
|
||||
if (ga_nodeid() == 0):
|
||||
print ' '
|
||||
print ' Python Scan Output '
|
||||
print ' '
|
||||
print(' ')
|
||||
print(' Python Scan Output ')
|
||||
print(' ')
|
||||
for i in range(0,len(results)):
|
||||
print results[i][0], results[i][1]
|
||||
print ' '
|
||||
print ' Python Scan Output Finished '
|
||||
print(results[i][0], results[i][1])
|
||||
print(' ')
|
||||
print(' Python Scan Output Finished ')
|
||||
return tuple(results)
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue