TApplencourt
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f1b2c902e1
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Beter anouar script
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2016-01-15 16:59:08 +01:00 |
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Anthony Scemama
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8d7de4d78f
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Merge pull request #125 from TApplencourt/master
Split pseudo and all electron basis set
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2016-01-15 09:39:39 -06:00 |
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TApplencourt
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8d4555fb0c
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Merge branch 'LCPQ-master'
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2016-01-15 16:34:00 +01:00 |
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TApplencourt
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ce5f39873b
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Empty line...
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2016-01-15 16:33:50 +01:00 |
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TApplencourt
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8818ef929e
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Fix merging problem
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2016-01-15 16:29:44 +01:00 |
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TApplencourt
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a2eb71bb27
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Restor EMSL be dowloand in LCPQ
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2016-01-15 16:27:43 +01:00 |
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TApplencourt
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b1190ec106
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Beter convert qmcpack
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2016-01-15 16:27:02 +01:00 |
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TApplencourt
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7be215fb43
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Add qmcpack pack converter
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2016-01-15 15:19:40 +01:00 |
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TApplencourt
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377831ff6f
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Add qmcpack pack converter
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2016-01-15 11:52:32 +01:00 |
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TApplencourt
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70aeadfe54
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Fancy
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2016-01-15 10:59:21 +01:00 |
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TApplencourt
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9147569122
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Chance qp.bats for new basis set usage
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2016-01-15 10:56:34 +01:00 |
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TApplencourt
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6f0fb8dad0
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Working with the new emsl
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2016-01-15 10:26:42 +01:00 |
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Anthony Scemama
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099c589d78
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Merge pull request #123 from scemama/master
Using normalized AOs now
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2016-01-14 12:45:22 -06:00 |
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42613a384f
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install_ocaml.sh corrected
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2016-01-14 18:15:54 +01:00 |
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TApplencourt
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643b3d1cec
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Add missing $
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2016-01-14 17:59:56 +01:00 |
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TApplencourt
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63315d459c
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Beter version handle
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2016-01-14 17:47:18 +01:00 |
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Thomas Applencourt
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626f4aafbd
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Merge pull request #32 from scemama/master
Renamed test in tests
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2016-01-14 17:42:16 +01:00 |
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c2ae5bf131
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Renamed test in tests
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2016-01-14 17:12:37 +01:00 |
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Thomas Applencourt
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eae5729c85
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Merge pull request #31 from scemama/master
Merge with Scema
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2016-01-14 17:05:16 +01:00 |
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391c7b3362
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source quantum_package.rc in travis
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2016-01-14 17:03:55 +01:00 |
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TApplencourt
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acd7918e8e
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Merge branch 'scemama-master'
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2016-01-14 17:01:01 +01:00 |
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TApplencourt
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f8d44cc0c5
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Fixing issue
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2016-01-14 17:00:46 +01:00 |
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TApplencourt
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1969a463fe
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Some modif for the interface with qmcpack
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2016-01-14 15:18:31 +01:00 |
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TApplencourt
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d8fa797cf8
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Add basis set in qp
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2016-01-14 15:17:57 +01:00 |
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06cada2d92
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Minor changes in tests
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2016-01-06 20:53:40 +01:00 |
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780cc7ec3c
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Removed annoying HBO test
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2016-01-05 02:00:20 +01:00 |
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a446273744
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More robust HBO FCI test
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2016-01-05 01:52:44 +01:00 |
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1db2f21b5e
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Removed -mavx in config/gfortran
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2016-01-05 01:46:07 +01:00 |
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387b891bfc
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Merge branch 'garniron-microlist'
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2016-01-05 01:38:45 +01:00 |
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3aaa879d8a
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Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
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2016-01-05 01:38:35 +01:00 |
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cb896093da
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Test GCC version fixed
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2016-01-05 01:17:30 +01:00 |
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b72c8a03f6
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Improved tests
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2016-01-05 01:04:52 +01:00 |
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2c5360a8ee
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Merge branch 'TApplencourt-master'
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2016-01-04 10:18:30 +01:00 |
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adc95a3678
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Merge branch 'master' of https://github.com/TApplencourt/quantum_package into TApplencourt-master
Conflicts:
install/scripts/install_ocaml.sh
testing_no_regression/unit_test.py
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2016-01-04 10:18:09 +01:00 |
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a38290cce4
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Deterministic selection
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2016-01-04 10:11:40 +01:00 |
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Yann Garniron
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389ad54e50
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forgot some deallocates
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2016-01-03 10:14:43 +01:00 |
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Yann Garniron
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aa6d4c23a5
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cleaning
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2016-01-03 10:07:03 +01:00 |
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97a966df04
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Threshold in MO transformation
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2016-01-02 22:04:24 +01:00 |
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1e15ebd70b
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Changed default threshold for HF and davidson
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2016-01-02 22:02:24 +01:00 |
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26cc06de49
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Renamed cisd_selection in cisd_selected
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2016-01-02 21:59:03 +01:00 |
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e4b86d9e2b
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Fixed MP2 and MP2 wf
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2016-01-02 21:45:28 +01:00 |
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Yann Garniron
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16135a7248
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reduced RAM requirement
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2016-01-01 11:47:17 +01:00 |
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Yann Garniron
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d48ff4c00e
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removed merdge - buffer size = 8192
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2015-12-30 11:35:06 +01:00 |
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Yann Garniron
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e207c1d51a
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subroutine merdge
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2015-12-18 16:19:09 +01:00 |
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Yann Garniron
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fa8c502cf6
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reversed order of is_in_wavefunction and is_connected_to
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2015-12-18 14:39:44 +01:00 |
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Yann Garniron
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0ffefd2f75
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microlist for is_connected_to
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2015-12-18 14:29:45 +01:00 |
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Yann Garniron
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97bc25183f
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bug in idx_microlist
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2015-12-18 13:40:03 +01:00 |
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Yann Garniron
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9c61d72fe8
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generate_h_apply buffer size_max 256->2048
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2015-12-18 12:10:33 +01:00 |
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Yann Garniron
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3fd6e3c83b
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optimized
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2015-12-18 12:07:49 +01:00 |
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Yann Garniron
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57dbad99c3
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useless minilist computation
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2015-12-18 08:33:16 +01:00 |
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