Thomas Applencourt
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a6e70c1c5f
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Fix space in size for EZFIO.cfg
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2020-10-15 11:01:58 -05:00 |
 Anthony Scemama
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e2e500dad8
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Merge pull request #134 from QuantumPackage/bugfix
Fixed NaN bug in DIIS
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2020-09-02 18:48:45 +02:00 |
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Anthony Scemama
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d65c2cba57
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Fixed NaN bug in DIIS
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2020-09-02 15:53:56 +02:00 |
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Anthony Scemama
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470addca02
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Merge pull request #117 from amandadumi/molden_fix
Changing molden 'Atoms' label to match coordinate units
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2020-06-16 18:00:02 +02:00 |
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amandadumi
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dc0d668f38
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changing molden 'Atoms' label to match coordinate units
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2020-06-16 10:57:24 -04:00 |
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Anthony Scemama
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08f3ba0d54
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Merge pull request #87 from QuantumPackage/features_ezfio_inside
EZFIO as a tar.gz inside QP
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2020-02-20 20:07:57 +01:00 |
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Anthony Scemama
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95d650cb17
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Merge pull request #86 from QuantumPackage/kgasperich-patch-1
Update occ_pattern.irp.f
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2020-02-20 20:02:35 +01:00 |
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Kevin Gasperich
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38a92488f6
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Update occ_pattern.irp.f
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2020-02-20 12:49:34 -06:00 |
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Anthony Scemama
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1e336c77c6
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Fixed EZFIO installation
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2020-02-20 19:41:30 +01:00 |
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Anthony Scemama
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d7978912bd
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Added the tgz of EZFIO for simplicity
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2020-02-20 19:33:42 +01:00 |
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Anthony Scemama
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cf906395fb
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Merge pull request #83 from QuantumPackage/bugfix
Bugfix
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2020-02-17 07:10:29 -06:00 |
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Anthony Scemama
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f820b4a16f
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Merge branch 'master' into bugfix
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2020-02-17 07:10:16 -06:00 |
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Anthony Scemama
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25247efd25
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Merge branch 'master' into bugfix
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2020-02-17 11:14:34 +01:00 |
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Anthony Scemama
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5ff385620c
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Fixed install
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2020-02-17 11:14:18 +01:00 |
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Anthony Scemama
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a2794cbb33
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Merge pull request #77 from QuantumPackage/bugfix
Python2 in resultsFile
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2020-02-12 15:31:40 -06:00 |
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Anthony Scemama
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978c0e5b3c
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Fixed wrong path
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2020-02-12 21:42:49 +01:00 |
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Anthony Scemama
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ca295847cd
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Merge branch 'master' into bugfix
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2020-02-12 21:14:21 +01:00 |
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Anthony Scemama
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6d10e4f0cc
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Fix resultsFile Python2 download
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2020-02-12 21:14:12 +01:00 |
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Anthony Scemama
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82e68255b2
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Removed qmcpack specific function
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2020-02-12 13:08:05 -06:00 |
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Anthony Scemama
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0e29b1c264
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Basis warning
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2020-02-04 16:49:16 +01:00 |
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Anthony Scemama
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694df1d649
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Fixed sexplib version in configure
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2020-01-07 11:02:11 +01:00 |
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Anthony Scemama
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b9e30a96ac
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Merge branch 'master' into bugfix
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2020-01-07 11:01:44 +01:00 |
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Anthony Scemama
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39be892bfe
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Fixed sexplib version in configure
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2020-01-07 09:25:00 +01:00 |
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Anthony Scemama
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66967702d7
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Merge branch 'master' into bugfix
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2020-01-07 09:24:27 +01:00 |
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Anthony Scemama
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197b1b8af7
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Updated papers
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2020-01-06 09:40:35 +01:00 |
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Anthony Scemama
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c2a6c99c4c
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Merge branch 'master' into biblio
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2020-01-06 09:32:54 +01:00 |
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Anouar Benali
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aded338cc5
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Fix for save_for_qmcpack (#72)
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2020-01-02 13:17:17 -06:00 |
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Anthony Scemama
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4dde03bf38
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Allow negative charges in qp_create_ezfio
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2019-11-26 14:27:48 +01:00 |
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Anthony Scemama
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98857368ee
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Merge pull request #71 from QuantumPackage/bugfix
Fixed selection weight on slaves
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2019-11-19 20:54:03 +01:00 |
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Anthony Scemama
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9a149e4cfb
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Fixed selection weight on slaves
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2019-11-19 18:59:34 +01:00 |
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Anthony Scemama
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55736addf2
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Update tests
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2019-11-19 18:07:51 +01:00 |
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Anthony Scemama
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328672f6be
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Comments
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2019-10-30 15:28:46 +01:00 |
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Anthony Scemama
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4087f1ebbc
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Update fci tests
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2019-10-29 18:00:09 +01:00 |
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Anthony Scemama
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35f7b26ec5
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Fixed bug in get_d0
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2019-10-29 12:15:20 +01:00 |
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Anthony Scemama
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7237e885c3
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Removed debbuging code
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2019-10-29 01:26:34 +01:00 |
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Anthony Scemama
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b7fc1b94a6
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Fixed bug in singles
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2019-10-29 01:22:42 +01:00 |
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Anthony Scemama
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634aa4d7a3
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Update README.md
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2019-10-28 19:20:02 +01:00 |
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Anthony Scemama
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ced612bd06
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Shortened file names
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2019-10-28 18:24:48 +01:00 |
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Anthony Scemama
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d516a57650
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Merge pull request #70 from QuantumPackage/dev-lct
Version 2.1
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2019-10-28 17:57:28 +01:00 |
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Emmanuel Giner LCT
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294cd677f1
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added EZFIO.cfg and test file for casscf
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2019-10-28 16:11:23 +01:00 |
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Emmanuel Giner LCT
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50d972923c
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Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
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2019-10-28 16:08:55 +01:00 |
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Emmanuel Giner LCT
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6fb14f05a7
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added EZFIO.cfg
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2019-10-28 16:08:37 +01:00 |
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Anthony Scemama
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d00f55c28a
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Update EZFIO
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2019-10-27 23:48:25 +01:00 |
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Emmanuel Giner LCT
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b470cb6c1e
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state average works
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2019-10-25 17:31:09 +02:00 |
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Emmanuel Giner LCT
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65a5b87a43
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put the correct weight in the 2RDM
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2019-10-25 01:30:30 +02:00 |
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Emmanuel Giner LCT
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4257399ca9
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Compatibility with EZFIO v1.6.0
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2019-10-24 21:41:54 +02:00 |
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Emmanuel Giner LCT
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9ba571a910
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removed generators bitmaks, and casscf with not continuous orbital windows is working
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2019-10-24 19:02:42 +02:00 |
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Emmanuel Giner LCT
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40239f100c
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Merge alors
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2019-10-24 13:56:53 +02:00 |
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Emmanuel Giner LCT
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502e787323
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added general svd for new mo
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2019-10-24 13:44:40 +02:00 |
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Emmanuel Giner
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7793832613
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tunning the neworbs
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2019-10-23 02:50:11 +02:00 |