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From: <la...@us...> - 2007-01-24 21:59:34
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Revision: 471
http://svn.sourceforge.net/cclib/?rev=471&view=rev
Author: langner
Date: 2007-01-24 13:59:30 -0800 (Wed, 24 Jan 2007)
Log Message:
-----------
Added MP2 test for GAMESS; generalized mp2energies attribute to mpenergies; support for MP2 through MP5 for Gaussian.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/logfileparser.py
Added Paths:
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trunk/data/GAMESS/basicGAMESS-US/water_mp2.inp
trunk/data/GAMESS/basicGAMESS-US/water_mp2.out
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From: <la...@us...> - 2007-01-29 17:24:09
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Revision: 476
http://svn.sourceforge.net/cclib/?rev=476&view=rev
Author: langner
Date: 2007-01-29 09:23:47 -0800 (Mon, 29 Jan 2007)
Log Message:
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Added test code for mpenergies for GAMESS and Gaussian (based on fiel from baoilleach), minor additions to the respective parsers (converting attributes to arrays).
Modified Paths:
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trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gaussianparser.py
trunk/test/testall.py
Added Paths:
-----------
trunk/test/testMP.py
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From: <bao...@us...> - 2007-02-13 10:17:46
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Revision: 515
http://svn.sourceforge.net/cclib/?rev=515&view=rev
Author: baoilleach
Date: 2007-02-13 02:17:44 -0800 (Tue, 13 Feb 2007)
Log Message:
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GAMESS parser now handles gbasis correctly for symmetrical molecules.
Modified Paths:
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trunk/src/cclib/parser/gamessparser.py
trunk/test/testBasis.py
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From: <bao...@us...> - 2007-02-14 09:31:01
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Revision: 519
http://svn.sourceforge.net/cclib/?rev=519&view=rev
Author: baoilleach
Date: 2007-02-14 01:30:58 -0800 (Wed, 14 Feb 2007)
Log Message:
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Removed all reference to gbasis for Jaguar. Be gone!
Modified Paths:
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trunk/src/cclib/parser/jaguarparser.py
trunk/test/testBasis.py
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From: <bao...@us...> - 2007-02-17 12:22:44
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Revision: 522
http://svn.sourceforge.net/cclib/?rev=522&view=rev
Author: baoilleach
Date: 2007-02-17 04:22:42 -0800 (Sat, 17 Feb 2007)
Log Message:
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Tests: (1) Simplified testMP and added tests for GAMESS-UK. (2) Moved CDA test code from cda.py to testcda.py.
Modified Paths:
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trunk/src/cclib/method/cda.py
trunk/test/testMP.py
Added Paths:
-----------
trunk/test/testcda.py
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From: <ate...@us...> - 2007-02-17 21:02:54
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Revision: 523
http://svn.sourceforge.net/cclib/?rev=523&view=rev
Author: atenderholt
Date: 2007-02-17 13:02:52 -0800 (Sat, 17 Feb 2007)
Log Message:
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CDA: Moved extra value of 2 into the result matrix, to better agree with Frenking's code.
Modified Paths:
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trunk/src/cclib/method/cda.py
trunk/src/scripts/cda
trunk/test/testcda.py
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From: <bao...@us...> - 2007-02-19 13:12:34
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Revision: 525
http://svn.sourceforge.net/cclib/?rev=525&view=rev
Author: baoilleach
Date: 2007-02-19 05:12:32 -0800 (Mon, 19 Feb 2007)
Log Message:
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Changed all float arrays to explicitly use typecode 'd'. Integer arrays should explicitly use typecode 'i'. (Need to add note on devel attribute wiki table). testcda.py now works for me.
Modified Paths:
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trunk/src/cclib/method/cda.py
trunk/src/cclib/method/cspa.py
trunk/src/cclib/method/density.py
trunk/src/cclib/method/fragments.py
trunk/src/cclib/method/mbo.py
trunk/src/cclib/method/mpa.py
trunk/src/cclib/method/opa.py
trunk/src/cclib/method/population.py
trunk/src/cclib/parser/adfparser.py
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gamessukparser.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/jaguarparser.py
trunk/src/cclib/parser/logfileparser.py
trunk/test/testGeoOpt.py
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From: <la...@us...> - 2007-02-21 12:11:32
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Revision: 532
http://svn.sourceforge.net/cclib/?rev=532&view=rev
Author: langner
Date: 2007-02-21 04:11:30 -0800 (Wed, 21 Feb 2007)
Log Message:
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Overriding last failed Jaguar 6.5 test: for moenergies (again, because the test files are incomplete; here, ipvirt=-1 is missing from te input file.
Modified Paths:
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trunk/src/cclib/parser/jaguarparser.py
trunk/test/testSPun.py
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From: <bao...@us...> - 2007-02-22 14:11:40
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Revision: 540
http://svn.sourceforge.net/cclib/?rev=540&view=rev
Author: baoilleach
Date: 2007-02-22 06:11:34 -0800 (Thu, 22 Feb 2007)
Log Message:
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(1) Added tests for coreelectrons
(2) Modified logfileparser to set some arrays to 'i' not 'd'
(3) Modified assertArrayEquals to produce better error messages
(4) Fixed minor typo in testMP
Modified Paths:
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trunk/src/cclib/parser/logfileparser.py
trunk/test/bettertest.py
trunk/test/testMP.py
trunk/test/testall.py
Added Paths:
-----------
trunk/test/testCore.py
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From: <la...@us...> - 2007-02-23 17:24:22
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Revision: 543
http://svn.sourceforge.net/cclib/?rev=543&view=rev
Author: langner
Date: 2007-02-23 09:24:11 -0800 (Fri, 23 Feb 2007)
Log Message:
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Added CCD, CCSD, and CCSD(T) test files for Gaussian. Added ccenergies support in Gaussian parser. Added parsing of MP2 result for Coupled Cluster runs in GAMMES-US (and fixed ccenergies).
Modified Paths:
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trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gaussianparser.py
Added Paths:
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trunk/data/Gaussian/basicGaussian03/water_ccd.com
trunk/data/Gaussian/basicGaussian03/water_ccd.log
trunk/data/Gaussian/basicGaussian03/water_ccsd(t).com
trunk/data/Gaussian/basicGaussian03/water_ccsd(t).log
trunk/data/Gaussian/basicGaussian03/water_ccsd.com
trunk/data/Gaussian/basicGaussian03/water_ccsd.log
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From: <bao...@us...> - 2007-02-25 21:05:40
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Revision: 546
http://svn.sourceforge.net/cclib/?rev=546&view=rev
Author: baoilleach
Date: 2007-02-25 13:05:35 -0800 (Sun, 25 Feb 2007)
Log Message:
-----------
Bumped up versions to cclib-0.7b. Added some text to CHANGELOG, but needs some more work.
Modified Paths:
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trunk/CHANGELOG
trunk/INSTALL
trunk/setup.py
trunk/src/cclib/__init__.py
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From: <bao...@us...> - 2007-03-01 10:00:47
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Revision: 555
http://svn.sourceforge.net/cclib/?rev=555&view=rev
Author: baoilleach
Date: 2007-03-01 02:00:35 -0800 (Thu, 01 Mar 2007)
Log Message:
-----------
(1) Updated the logfile parser docstring...for what it's worth. None of the subclasses share this docstring as they all override it. Should change this.
(2) Minor change to the indentation of the CHANGELOG as preferred by vim.
Modified Paths:
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trunk/CHANGELOG
trunk/src/cclib/parser/logfileparser.py
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From: <la...@us...> - 2007-03-01 11:33:26
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Revision: 557
http://svn.sourceforge.net/cclib/?rev=557&view=rev
Author: langner
Date: 2007-03-01 03:33:13 -0800 (Thu, 01 Mar 2007)
Log Message:
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Added coreelectrons test files for GAMESS-US and code to parser, test now passes.
Modified Paths:
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trunk/src/cclib/parser/gamessparser.py
trunk/test/testCore.py
Added Paths:
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trunk/data/GAMESS/basicGAMESS-US/MoOCl4-sp.inp
trunk/data/GAMESS/basicGAMESS-US/MoOCl4-sp.out
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From: <bao...@us...> - 2007-03-04 12:53:49
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Revision: 568
http://svn.sourceforge.net/cclib/?rev=568&view=rev
Author: baoilleach
Date: 2007-03-04 04:53:42 -0800 (Sun, 04 Mar 2007)
Log Message:
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cclib-0.7b release: Small updates to ANNOUNCE and manifest.py
Modified Paths:
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trunk/ANNOUNCE
trunk/manifest.py
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From: <la...@us...> - 2007-03-14 21:02:12
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Revision: 576
http://svn.sourceforge.net/cclib/?rev=576&view=rev
Author: langner
Date: 2007-03-14 14:02:01 -0700 (Wed, 14 Mar 2007)
Log Message:
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Added testCI: tests for Configuration Interaction calculations; GAMESS now parses etenergies from CI output.
Modified Paths:
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trunk/src/cclib/parser/gamessparser.py
trunk/test/testall.py
Added Paths:
-----------
trunk/test/testCI.py
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From: <bao...@us...> - 2007-03-21 07:45:06
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Revision: 581
http://svn.sourceforge.net/cclib/?rev=581&view=rev
Author: baoilleach
Date: 2007-03-21 00:45:03 -0700 (Wed, 21 Mar 2007)
Log Message:
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New test files from Nuno: I've uploaded all 3 test files from Nuno since they appear to give 3 different error messages. I made the necessary changes to regressionfiles, and regression.py. There are now 3 regression errors.
Modified Paths:
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trunk/data/regressionfiles.txt
trunk/test/regression.py
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From: <bao...@us...> - 2007-03-21 21:02:00
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Revision: 584
http://svn.sourceforge.net/cclib/?rev=584&view=rev
Author: baoilleach
Date: 2007-03-21 14:01:44 -0700 (Wed, 21 Mar 2007)
Log Message:
-----------
Bumped version numbers up to 0.7
Modified Paths:
--------------
trunk/ANNOUNCE
trunk/setup.py
trunk/src/cclib/__init__.py
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From: <la...@us...> - 2007-03-23 14:55:39
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Revision: 591
http://svn.sourceforge.net/cclib/?rev=591&view=rev
Author: langner
Date: 2007-03-23 07:55:36 -0700 (Fri, 23 Mar 2007)
Log Message:
-----------
Code for parsing LMP2 energies in Jaguar; added appropraite test code and files.
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
trunk/test/testMP.py
Added Paths:
-----------
trunk/data/Jaguar/basicJaguar6.5/water_lmp2.in
trunk/data/Jaguar/basicJaguar6.5/water_lmp2.out
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From: <la...@us...> - 2007-03-23 15:53:30
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Revision: 592
http://svn.sourceforge.net/cclib/?rev=592&view=rev
Author: langner
Date: 2007-03-23 08:53:28 -0700 (Fri, 23 Mar 2007)
Log Message:
-----------
Added code to Jaguar parser for etenergies and etoscs after CIS calculations; added respective test code & files.
Modified Paths:
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trunk/src/cclib/parser/jaguarparser.py
trunk/test/testCI.py
Added Paths:
-----------
trunk/data/Jaguar/basicJaguar6.5/water_cis.in
trunk/data/Jaguar/basicJaguar6.5/water_cis.out
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From: <la...@us...> - 2007-03-27 16:45:54
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Revision: 600
http://svn.sourceforge.net/cclib/?rev=600&view=rev
Author: langner
Date: 2007-03-27 09:45:50 -0700 (Tue, 27 Mar 2007)
Log Message:
-----------
Changed Gaussian coefficients in etsecs to unnormalized values (instead of squared and doubled). GAMESS parser now parses symmetries and creates etsyms in some fashion (at least for CIS). Jaguar parser also parses etsecs for CIS and created etsyms ('Sinlget-A' everywhere). Fixed units of etenergies in GAMESS/jaguar parsers. Added generic etenergies/etsecs/etsyms tests, and test for values of etenergies and coefficients in etsecs for water (RHF/CIS in STO-3G).
Modified Paths:
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trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/jaguarparser.py
trunk/test/testCI.py
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From: <la...@us...> - 2007-03-28 12:28:11
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Revision: 604
http://svn.sourceforge.net/cclib/?rev=604&view=rev
Author: langner
Date: 2007-03-28 05:28:07 -0700 (Wed, 28 Mar 2007)
Log Message:
-----------
Parse etoscs from GAMESS-US CIS calculations. Test also length of etoscs in testCI.
Modified Paths:
--------------
trunk/src/cclib/parser/gamessparser.py
trunk/test/testCI.py
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From: <la...@us...> - 2007-03-29 19:07:23
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Revision: 605
http://svn.sourceforge.net/cclib/?rev=605&view=rev
Author: langner
Date: 2007-03-29 12:07:14 -0700 (Thu, 29 Mar 2007)
Log Message:
-----------
Branch GAMESS CIS tests into two - using SAPS and determinant-based hamiltonians. The DETS test seems to give incorrect oscillator strengths, so it is not tested at present (I will seek the reason for the inconsistency, though). Appropriate modifications to the GAMESS parser and testCI.py.
Modified Paths:
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trunk/src/cclib/parser/gamessparser.py
trunk/test/testCI.py
Added Paths:
-----------
trunk/data/GAMESS/basicGAMESS-US/water_cis_dets.inp
trunk/data/GAMESS/basicGAMESS-US/water_cis_dets.out
trunk/data/GAMESS/basicGAMESS-US/water_cis_saps.inp
trunk/data/GAMESS/basicGAMESS-US/water_cis_saps.out
Removed Paths:
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trunk/data/GAMESS/basicGAMESS-US/water_cis.inp
trunk/data/GAMESS/basicGAMESS-US/water_cis.out
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From: <bao...@us...> - 2007-04-24 06:20:31
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Revision: 609
http://svn.sourceforge.net/cclib/?rev=609&view=rev
Author: baoilleach
Date: 2007-04-23 23:20:29 -0700 (Mon, 23 Apr 2007)
Log Message:
-----------
G03 parser bugfix: cclib was failing to parse 'pop=regular' G03 output files. This was because of problems with mocoeffs. I've uploaded the bugfix, the unit test, and the test file provided by Yafei Dai. The fix is basically not to define mocoeffs.
Modified Paths:
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trunk/data/regressionfiles.txt
trunk/src/cclib/parser/gaussianparser.py
trunk/test/regression.py
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From: <la...@us...> - 2007-04-25 17:06:51
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Revision: 611
http://svn.sourceforge.net/cclib/?rev=611&view=rev
Author: langner
Date: 2007-04-25 10:05:49 -0700 (Wed, 25 Apr 2007)
Log Message:
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Method logger.info called for new attributes in LogFile.__setattr__; all calls in extract() removed for all parser.
Modified Paths:
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trunk/data/GAMESS/basicGAMESS-US/water_cis_saps.out
trunk/src/cclib/parser/adfparser.py
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gamessukparser.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/jaguarparser.py
trunk/src/cclib/parser/logfileparser.py
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From: <bao...@us...> - 2007-04-29 20:42:56
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Revision: 618
http://svn.sourceforge.net/cclib/?rev=618&view=rev
Author: baoilleach
Date: 2007-04-29 13:42:53 -0700 (Sun, 29 Apr 2007)
Log Message:
-----------
Added two new attributes: mult (for spin multiplicity) and charge. Should "mult" be called "spin" instead?
Modified Paths:
--------------
trunk/src/cclib/parser/adfparser.py
trunk/src/cclib/parser/gamessparser.py
trunk/src/cclib/parser/gamessukparser.py
trunk/src/cclib/parser/gaussianparser.py
trunk/src/cclib/parser/jaguarparser.py
trunk/src/cclib/parser/logfileparser.py
trunk/src/scripts/ccget
trunk/test/testGeoOpt.py
trunk/test/testSPun.py
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