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5c404a21d9
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Merge branch 'master' into dev
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2020-02-20 20:51:32 +01:00 |
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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
2.1.2
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2020-02-20 20:07:57 +01:00 |
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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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1e336c77c6
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Fixed EZFIO installation
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2020-02-20 19:41:30 +01:00 |
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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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cf906395fb
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Merge pull request #83 from QuantumPackage/bugfix
Bugfix
2.1.1
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2020-02-17 07:10:29 -06:00 |
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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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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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5ff385620c
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Fixed install
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2020-02-17 11:14:18 +01:00 |
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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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978c0e5b3c
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Fixed wrong path
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2020-02-12 21:42:49 +01:00 |
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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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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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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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0e29b1c264
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Basis warning
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2020-02-04 16:49:16 +01:00 |
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c50707568c
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New weights in selection
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2020-01-07 15:48:37 +01:00 |
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9fd07ced0e
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Merge branch 'master' into dev
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2020-01-07 11:44:20 +01:00 |
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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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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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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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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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197b1b8af7
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Updated papers
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2020-01-06 09:40:35 +01:00 |
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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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0da7d27422
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-12-17 11:36:20 +01:00 |
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8a7d12efdf
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Fixed
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2019-12-17 11:36:10 +01:00 |
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172e245543
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Fixed parallel selection with a huge nb of slaves
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2019-12-17 11:27:35 +01:00 |
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0b2fe07290
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New selection scheme with SA, variance and rPT2
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2019-12-17 10:54:03 +01:00 |
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a459a4ff45
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-12-10 14:57:31 +01:00 |
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b9800fb00f
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Added AMD Rome config file
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2019-12-10 14:57:01 +01:00 |
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2f3ce3d59a
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-12-02 15:01:42 +01:00 |
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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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cc5543d5bf
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Dynamic Davidson threshold
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2019-11-26 10:22:07 +01:00 |
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fe56579ae4
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Safe lapack calls with int32
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2019-11-21 09:56:30 +01:00 |
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4fa043f9af
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print
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2019-11-20 16:47:41 +01:00 |
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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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b9c828b6a1
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Merge branch 'bugfix' into dev
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2019-11-19 19:02:53 +01:00 |
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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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35e8e70a1f
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removed warnings in ocaml
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2019-11-19 18:17:50 +01:00 |
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8185c9420e
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Merge branch 'master' into dev
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2019-11-19 18:07:59 +01:00 |
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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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ed25bf565c
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Merge branch 'mmap' into dev
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2019-11-19 18:05:17 +01:00 |
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68e2173a68
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Merge branch 'master' into dev
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2019-11-19 17:57:21 +01:00 |
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2e600b5737
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-11-19 17:56:51 +01:00 |
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bca317a415
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Optimizations
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2019-11-19 00:07:21 +01:00 |
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08d197ebbb
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Optimizations
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2019-11-18 20:06:05 +01:00 |
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0f8ea82d68
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Don't recompute 1st Davidson iteration
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2019-11-18 15:56:26 +01:00 |
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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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4087f1ebbc
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Update fci tests
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2019-10-29 18:00:09 +01:00 |
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