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7e44111935
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Updated for 2020
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2020-06-03 00:33:30 +02:00 |
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Anthony Scemama
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711c7ce5e3
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Minor bugs
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2012-09-21 11:18:49 +02:00 |
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Anthony Scemama
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32af225063
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Bug in max size of density matrix
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2012-06-01 11:23:54 +02:00 |
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Anthony Scemama
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1fba725094
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Configure options
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2012-06-01 00:34:47 +02:00 |
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Anthony Scemama
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b43bc90498
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Optimizations
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2012-06-01 00:19:08 +02:00 |
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Anthony Scemama
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40ad59efa8
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Optimized eplf integrals
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2012-05-31 23:50:48 +02:00 |
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Anthony Scemama
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8a1c7a03a8
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Bugs
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2012-05-31 22:43:06 +02:00 |
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Anthony Scemama
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ce07d1dc50
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Bug in density
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2012-03-08 13:10:33 +01:00 |
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Anthony Scemama
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48a001a353
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Bug
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2012-01-26 09:37:21 +01:00 |
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Anthony Scemama
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57f3d60e52
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Bug
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2011-05-28 10:56:18 +02:00 |
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Anthony Scemama
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4c4564d050
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Accelerations
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2011-05-25 11:52:10 +02:00 |
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Anthony Scemama
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f37354d98c
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Acceleration with a large number of dets
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2011-05-25 09:47:00 +02:00 |
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Anthony Scemama
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2b22d66cef
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Bug
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2011-03-30 19:40:29 +02:00 |
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Anthony Scemama
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f6ad2c1a29
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Bug
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2011-03-23 16:25:48 +01:00 |
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Anthony Scemama
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d4607cc3f9
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Checkpoint of density matrices
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2011-03-23 15:49:40 +01:00 |
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Anthony Scemama
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fdaaa4cfe0
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One-electron density matrix OK + Bug corrected for phase factors
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2011-03-23 13:46:05 +01:00 |
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Anthony Scemama
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cd0cc7b1a5
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Introduced second order density matrix
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2011-02-14 12:04:15 +01:00 |
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Anthony Scemama
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15082646ca
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Acceleration of multi-det
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2011-02-11 09:11:15 +01:00 |
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Anthony Scemama
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8d290ed264
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Reduce number of dets
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2010-12-17 12:04:50 +01:00 |
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Anthony Scemama
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6dfe81c8bc
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Acceleration
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2010-12-17 12:03:50 +01:00 |
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Anthony Scemama
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a982d23987
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Bug correction
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2010-12-17 11:45:12 +01:00 |
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Anthony Scemama
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77ca64c612
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Acceleration
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2010-12-17 11:39:42 +01:00 |
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Anthony Scemama
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921e8429cd
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Acceleration
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2010-12-17 11:31:05 +01:00 |
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Anthony Scemama
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2df6bebcf8
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Improvements
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2010-12-03 16:06:01 +01:00 |
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Anthony Scemama
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dad4163808
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Improved AO overlap
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2010-10-27 18:16:57 +02:00 |
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Anthony Scemama
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42d8ba45ec
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Improved EPLF function for large gammas
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2010-10-27 17:11:38 +02:00 |
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Anthony Scemama
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b638782709
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Improved interface for G09
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2010-10-08 14:42:35 +02:00 |
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Anthony Scemama
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21bebc57b4
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Cleaned configure script
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2010-10-08 12:36:02 +02:00 |
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Anthony Scemama
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e9733253c3
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Improved eplf function
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2010-10-06 13:27:18 +02:00 |
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Anthony Scemama
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0e1c2f74a9
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optimizations
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2010-10-05 19:07:42 +02:00 |
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Anthony Scemama
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1ddc502c46
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Typo in doc
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2010-07-17 13:37:57 +02:00 |
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Anthony Scemama
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445316803d
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Improved documentation
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2010-07-16 17:50:42 +02:00 |
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Anthony Scemama
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4dc0e83a94
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Bug in configure script
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2010-07-16 14:59:17 +02:00 |
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Anthony Scemama
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c26efd97a4
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Improved documentation
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2010-07-13 19:45:35 +02:00 |
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Anthony Scemama
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b5172e33ae
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corrected to_ezfio.exe
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2010-06-30 10:12:00 +02:00 |
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Anthony Scemama
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35b8342b3e
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Added aim executable
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2010-06-30 00:03:01 +02:00 |
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Anthony Scemama
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55b17c0384
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Removed q5cost from to_ezfio.exe
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2010-06-29 14:03:39 +02:00 |
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Anthony Scemama
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ce393c8324
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Improved eplf_edit
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2010-06-29 13:47:45 +02:00 |
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Anthony Scemama
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7f41a82af0
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eplf_edit
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2010-06-28 11:50:03 +02:00 |
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Anthony Scemama
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94ac846d36
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Display position of attractors
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2010-06-25 09:58:53 +02:00 |
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Anthony Scemama
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3ef75ef8b8
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Improved topological partition. Added eplf and density partition
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2010-06-24 10:40:51 +02:00 |
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Anthony Scemama
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b5ed1429af
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Topological partition almost works
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2010-06-23 18:29:18 +02:00 |
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Anthony Scemama
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472865bb69
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Started to work on grid partitioning
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2010-06-23 15:57:49 +02:00 |
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Anthony Scemama
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f463cb672e
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Configure script
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2010-06-22 21:31:56 +02:00 |
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Anthony Scemama
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ba98fcf957
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Improved input files. Work to do
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2010-06-22 15:59:15 +02:00 |
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Anthony Scemama
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b92517db0b
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Improved input
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2010-06-22 12:53:29 +02:00 |
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Anthony Scemama
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919c59a86f
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Added input wrapper
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2010-06-22 12:35:25 +02:00 |
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Anthony Scemama
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5444388a05
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Bug natural orbitals GAMESS
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2010-06-11 13:17:33 +02:00 |
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Anthony Scemama
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70da3da1cc
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Bug in density
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2010-06-10 16:53:46 +02:00 |
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Anthony Scemama
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e2ba2c91ab
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EPLF MCSCF tested => OK !
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2010-06-09 15:10:14 +02:00 |
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