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2e1ed8ab79
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Merge pull request #78 from QuantumPackage/master
Bugfix
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2020-02-12 17:33:04 -06:00 |
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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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56cd9239fd
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Merge pull request #76 from QuantumPackage/features_emsl
Features emsl
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2020-02-12 14:39:15 -06:00 |
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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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4a58d5cc15
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Updated configure
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2020-02-12 21:12:19 +01:00 |
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d923ba2752
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Merge branch 'master' into features_emsl
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2020-02-12 14:01:42 -06:00 |
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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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47eef124ef
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Fixed test file
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2020-02-05 16:49:59 +01:00 |
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5d6805f926
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Fixing tests
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2020-02-05 14:27:28 +01:00 |
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8af3e708ad
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Fixing tests
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2020-02-05 13:11:04 +01:00 |
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a812993d8c
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Fixed tests
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2020-02-05 11:48:44 +01:00 |
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4572aa1661
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Added qp_basis
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2020-02-04 19:30:04 +01:00 |
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ad8adda841
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Documentation in configure
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2020-02-04 19:04:36 +01:00 |
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1191679173
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Removed basis set files and added configure/install script
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2020-02-04 18:33:41 +01:00 |
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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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c22daadf40
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Moving to Python3.
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2020-01-27 22:30:01 +01:00 |
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514b3172fc
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Merge remote-tracking branch 'origin/dev' into features_periodic
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2020-01-13 14:14:01 +01:00 |
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e53361ed97
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Merge branch 'master' into features_periodic
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2020-01-13 13:58:09 +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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Kevin Gasperich
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f65b7c0ead
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minor name change
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2019-12-09 12:16:48 -06:00 |
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15ab29206c
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Fixed type conversions
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2019-12-03 00:15:01 +01:00 |
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ff209ff451
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Fixed OCaml
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2019-12-02 23:53:10 +01:00 |
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eb3a8a679c
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Working on periodic
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2019-12-02 19:25:35 +01:00 |
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46d61b4117
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Added imaginary EZFIO arrays for one-e
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2019-12-02 18:18:30 +01:00 |
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6d064b9bf0
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Added ao_one_e_ints_periodic
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2019-12-02 16:20:11 +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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