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From: <bao...@us...> - 2006-03-08 17:12:42
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Revision: 11 Author: baoilleach Date: 2006-03-08 09:12:33 -0800 (Wed, 08 Mar 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=11&view=rev Log Message: ----------- Added a docstring to the Logfile class with the names of parsed attributes. This will be our implementation guide. Modified Paths: -------------- trunk/src/cclib/parser/logfileparser.py Modified: trunk/src/cclib/parser/logfileparser.py =================================================================== --- trunk/src/cclib/parser/logfileparser.py 2006-03-07 10:55:24 UTC (rev 10) +++ trunk/src/cclib/parser/logfileparser.py 2006-03-08 17:12:33 UTC (rev 11) @@ -48,8 +48,36 @@ self.number[self.element[i]] = i class Logfile(object): - """Abstract class that contains the methods that act on data - parsed from various types of logfile.""" + """Abstract class for logfile objects. + + Subclasses: + G03 + + Attributes: + aonames -- list of "Ru_3p", etc. + aooverlaps -- the atomic orbital overlap matrix + atomnos -- atomic numbers + etenergies -- energy of electronic transitions (i.e. UV-Vis, CD) + etoscs -- oscillator strength of electronic transition + etrotats -- rotatory strength(?) of electronic transitions (for CD) + etsecs -- singly-excited configurations comprising each electronic transition + etsyms -- symmetry of electronic transition + geotargets -- targets for convergence of the geometry + geovalues -- current values for convergence of the geometry + homos -- location of HOMO(s) + mocoeffs -- molecular orbital coefficients + moenergies -- orbital energies + mosyms -- orbital symmetries + natom -- number of atoms + nbasis -- number of basis functions + nindep -- number of linearly-independent basis functions + scftargets -- targets for convergence of the SCF + scfvalues -- current values for convergence of the SCF + vibfreqs -- vibrational frequencies + vibirs -- IR intensity + vibramans -- Raman intensity + vibsyms -- symmetry of vibrations + """ def __init__(self,filename): self.filename = filename This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-03-16 18:38:59
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Revision: 24 Author: baoilleach Date: 2006-03-16 10:38:51 -0800 (Thu, 16 Mar 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=24&view=rev Log Message: ----------- Added hartree_to_eV method to convertor Modified Paths: -------------- trunk/src/cclib/parser/logfileparser.py Modified: trunk/src/cclib/parser/logfileparser.py =================================================================== --- trunk/src/cclib/parser/logfileparser.py 2006-03-15 22:01:17 UTC (rev 23) +++ trunk/src/cclib/parser/logfileparser.py 2006-03-16 18:38:51 UTC (rev 24) @@ -27,6 +27,7 @@ 64524.8 """ _convertor = {"eV_to_cm-1": lambda x: x*8065.6, + "hartree_to_eV": lambda x: x*27.2114, "nm_to_cm-1": lambda x: 1e7/x, "cm-1_to_nm": lambda x: 1e7/x} @@ -67,7 +68,7 @@ homos -- molecular orbital index of HOMO(s) (array[1]) mocoeffs -- molecular orbital coefficients (array[3]) moenergies -- orbital energies (array[2], eV) - mosyms -- orbital symmetries (array[2]) + mosyms -- orbital symmetries (list[2]) natom -- number of atoms (integer) nbasis -- number of basis functions (integer) nindep -- number of linearly-independent basis functions (integer) This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <ate...@us...> - 2007-01-22 21:56:33
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Revision: 461
http://svn.sourceforge.net/cclib/?rev=461&view=rev
Author: atenderholt
Date: 2007-01-22 13:56:31 -0800 (Mon, 22 Jan 2007)
Log Message:
-----------
Updating the logfile baseclass to support MP2 energies (from Karol Langner)
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-03-01 12:00:31
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Revision: 558
http://svn.sourceforge.net/cclib/?rev=558&view=rev
Author: langner
Date: 2007-03-01 04:00:26 -0800 (Thu, 01 Mar 2007)
Log Message:
-----------
Minor change in logfile.py: separated call to self._extract() from checking if class is generic (this messed up some tests).
Modified Paths:
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trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-04-27 11:01:06
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Revision: 615
http://svn.sourceforge.net/cclib/?rev=615&view=rev
Author: langner
Date: 2007-04-27 04:00:58 -0700 (Fri, 27 Apr 2007)
Log Message:
-----------
Simple condition that can speed up parsing a bit: do not call extract() for lines that are only whitespace.
Modified Paths:
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trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-05-02 14:55:40
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Revision: 619
http://svn.sourceforge.net/cclib/?rev=619&view=rev
Author: langner
Date: 2007-05-02 07:55:38 -0700 (Wed, 02 May 2007)
Log Message:
-----------
LogFile: stricter test for number of arguments taken by extract (now only two); added spin and mult to docstring; minor style edits.
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-06-16 16:27:20
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Revision: 653
http://svn.sourceforge.net/cclib/?rev=653&view=rev
Author: langner
Date: 2007-06-16 09:27:16 -0700 (Sat, 16 Jun 2007)
Log Message:
-----------
Added mocoeffs to logfileparser._tolistofarrays, since it is a list of arrays.
Modified Paths:
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trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-08-13 16:20:35
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Revision: 725
http://cclib.svn.sourceforge.net/cclib/?rev=725&view=rev
Author: langner
Date: 2007-08-13 09:20:16 -0700 (Mon, 13 Aug 2007)
Log Message:
-----------
Minor: safety check before setting nmo=nbasis after parsing.
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
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From: <bao...@us...> - 2006-07-25 07:15:03
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Revision: 267 Author: baoilleach Date: 2006-07-25 00:14:50 -0700 (Tue, 25 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=267&view=rev Log Message: ----------- logfileparser: Added .clean() method, which is supposed to return a parser to its unparsed state. Modified Paths: -------------- trunk/src/cclib/parser/logfileparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <bao...@us...> - 2006-07-27 22:35:31
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Revision: 270 Author: baoilleach Date: 2006-07-26 23:54:47 -0700 (Wed, 26 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=270&view=rev Log Message: ----------- Logfile: The clean() method didn't really work properly so I fixed it. It is now possible to reparse (all least for Gaussian files) without errors. Modified Paths: -------------- trunk/src/cclib/parser/logfileparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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From: <ate...@us...> - 2007-01-22 21:59:41
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Revision: 462
http://svn.sourceforge.net/cclib/?rev=462&view=rev
Author: atenderholt
Date: 2007-01-22 13:59:29 -0800 (Mon, 22 Jan 2007)
Log Message:
-----------
Logfile baseclass: minor bug fix from adding Karol's MP2energies changes
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-01-24 18:00:48
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Revision: 467
http://svn.sourceforge.net/cclib/?rev=467&view=rev
Author: langner
Date: 2007-01-24 10:00:37 -0800 (Wed, 24 Jan 2007)
Log Message:
-----------
LogFile docstring: changed units for scfenergies to eV, added units for vibirs and vibramans
Modified Paths:
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trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-01-29 23:24:35
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Revision: 478
http://svn.sourceforge.net/cclib/?rev=478&view=rev
Author: langner
Date: 2007-01-29 15:24:33 -0800 (Mon, 29 Jan 2007)
Log Message:
-----------
Minor updates to LogFile docstring; oscillator strength has no units.
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-01 13:44:25
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Revision: 485
http://svn.sourceforge.net/cclib/?rev=485&view=rev
Author: langner
Date: 2007-02-01 05:44:23 -0800 (Thu, 01 Feb 2007)
Log Message:
-----------
Set LogFile.parsed to False at end of LogFile.clean().
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-02-01 13:54:59
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Revision: 486
http://svn.sourceforge.net/cclib/?rev=486&view=rev
Author: langner
Date: 2007-02-01 05:54:00 -0800 (Thu, 01 Feb 2007)
Log Message:
-----------
Rewrote condition for self.extract() call in LogFile.parse() to an AttributeError exception.
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-03-09 17:06:23
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Revision: 575
http://svn.sourceforge.net/cclib/?rev=575&view=rev
Author: langner
Date: 2007-03-09 09:01:17 -0800 (Fri, 09 Mar 2007)
Log Message:
-----------
Synhed docstring with wiki page.
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-04-26 11:11:28
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Revision: 612
http://svn.sourceforge.net/cclib/?rev=612&view=rev
Author: langner
Date: 2007-04-26 04:11:25 -0700 (Thu, 26 Apr 2007)
Log Message:
-----------
Introduced _nodelete for deleting temporary attributes created during parsing; attrlist renamed to _attrlist and supplemented; _attrtypes now holds the expected types for all attributes, which is checked after parsing; moved a few things around and added comments.
Modified Paths:
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trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-05-06 22:52:09
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Revision: 623
http://svn.sourceforge.net/cclib/?rev=623&view=rev
Author: langner
Date: 2007-05-06 15:52:05 -0700 (Sun, 06 May 2007)
Log Message:
-----------
Bugfix: a new handler is added to LogFile.logger only if LogFile.logger.handlers is empty, since logging.getlogger() returns the same instance for the same name (shared by all intances of one parser class).
Modified Paths:
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trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-05-23 13:34:16
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Revision: 634
http://svn.sourceforge.net/cclib/?rev=634&view=rev
Author: langner
Date: 2007-05-23 06:34:12 -0700 (Wed, 23 May 2007)
Log Message:
-----------
Remove superfluous call to logger.info for coreelectrons; remove checking if line is whitespace.
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-08-13 16:23:19
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Revision: 726
http://cclib.svn.sourceforge.net/cclib/?rev=726&view=rev
Author: langner
Date: 2007-08-13 09:23:01 -0700 (Mon, 13 Aug 2007)
Log Message:
-----------
Another minor safety check - when setting default coreelectrons after parsing.
Modified Paths:
--------------
trunk/src/cclib/parser/logfileparser.py
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