Emmanuel Giner
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2cd5694e0f
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fixed bug for X atoms in grid DFT
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2019-03-27 13:14:55 +01:00 |
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Emmanuel Giner
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02968f569e
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fixed bug for dummy atoms X
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2019-03-27 12:56:32 +01:00 |
|
Anthony Scemama
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98f46b3cee
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Merge pull request #30 from mveril/cleaning-qp-plugins-download
Cleaning qp_plugins code for download git repo
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2019-03-24 14:51:53 +01:00 |
 Mickaël Véril
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c180a534d7
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Cleaning code for qp_plugins download for git repo
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2019-03-23 20:05:29 +01:00 |
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Anthony Scemama
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832dbe10fa
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Merge pull request #29 from mveril/repo-custom-name
Add the posiblity to set custom name when we download git repo
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2019-03-23 16:08:15 +01:00 |
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Mickaël Véril
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43f921fffb
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Add the posiblity to set custom name when we download git repo
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2019-03-23 13:26:29 +01:00 |
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Anthony Scemama
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45fc547531
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OCaml Core is removed
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2019-03-22 22:05:46 +01:00 |
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Anthony Scemama
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c960dfd245
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Merge branch 'master' into dev
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2019-03-21 00:45:59 +01:00 |
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Anthony Scemama
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b2f93a3d8d
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Merge pull request #28 from QuantumPackage/dev-lct
Dev lct
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2019-03-21 00:45:36 +01:00 |
|
Emmanuel Giner
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24acfa6938
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Merge branch 'dev' into dev-lct
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2019-03-21 00:14:17 +01:00 |
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Anthony Scemama
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da1f0766dc
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Merge pull request #26 from QuantumPackage/dev-lcpq
OCaml Core is not needed anymore
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2019-03-21 00:11:39 +01:00 |
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Emmanuel Giner
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dec1fe10ba
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Merge remote-tracking branch 'origin/dev' into dev-lct
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2019-03-21 00:07:03 +01:00 |
 Anthony Scemama
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c22814c27c
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Removed unused variable
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2019-03-20 13:45:25 +01:00 |
|
Anthony Scemama
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8709ea8202
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Fixed triplet
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2019-03-20 13:39:04 +01:00 |
|
Anthony Scemama
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dc5568c1cb
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Fixed selection for multiple states
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2019-03-20 12:49:12 +01:00 |
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Anthony Scemama
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34f701f8cd
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Minor change in Python scripts
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2019-03-20 12:43:32 +01:00 |
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Emmanuel Giner
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378d6bc515
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Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
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2019-03-19 17:09:45 +01:00 |
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Emmanuel Giner
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b60c235623
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added no core densities
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2019-03-19 17:09:36 +01:00 |
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Anthony Scemama
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7fa6dc9334
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Updated research.bib
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2019-03-13 16:04:00 +01:00 |
|
Anthony Scemama
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f4e305c0a4
|
Doc'
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2019-03-13 15:56:44 +01:00 |
|
Anthony Scemama
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9dd8e5b886
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Merge branch 'dev' into dev-lcpq
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2019-03-13 15:51:31 +01:00 |
|
Anthony Scemama
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c8fc779c4f
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Merge branch 'master' into dev-lcpq
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2019-03-13 15:51:28 +01:00 |
|
Anthony Scemama
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515925dd7c
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Merge branch 'master' into dev
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2019-03-13 15:50:45 +01:00 |
|
Anthony Scemama
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09eab3db06
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Removed core
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2019-03-13 15:49:57 +01:00 |
|
Anthony Scemama
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a145334269
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Removed Core from qp_run
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2019-03-13 14:44:21 +01:00 |
|
Anthony Scemama
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a38148cc4d
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run_slave_cipsi was wrongly commented out
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2019-03-13 14:42:07 +01:00 |
|
Anthony Scemama
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f203fbad2d
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Removing Core
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2019-03-13 14:08:02 +01:00 |
|
Anthony Scemama
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86b982c769
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Forcing core v0.11.3 because v0.12 is broken
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2019-03-13 11:40:15 +01:00 |
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Anthony Scemama
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da3ba4ef4b
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Removed Core from qp_create_ezfio.ml
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2019-03-13 11:35:21 +01:00 |
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Anthony Scemama
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83d3cafbb2
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Removed Core from MO_class.ml
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2019-03-13 10:42:18 +01:00 |
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Anthony Scemama
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6011ed7a2e
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Merge branch 'master' into dev-lcpq
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2019-03-13 09:45:25 +01:00 |
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Anthony Scemama
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1edf8c2e84
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Merge branch 'master' of github.com:QuantumPackage/qp2
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2019-03-13 09:44:50 +01:00 |
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Anthony Scemama
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7d1a2c6990
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README
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2019-03-13 09:44:46 +01:00 |
|
Anthony Scemama
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c4e385a2f7
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Merge pull request #25 from QuantumPackage/dev-lct
Bug fix in gradients of density for multi state
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2019-03-12 18:52:40 +01:00 |
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Thomas Applencourt
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acb3bbc615
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Update .gitignore
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2019-03-12 10:51:09 -05:00 |
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Emmanuel Giner
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e553d8c5ba
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merging
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2019-03-12 16:28:51 +01:00 |
|
Emmanuel Giner
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e124406413
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bug fixed in dev-lct
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2019-03-12 16:27:48 +01:00 |
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Anthony Scemama
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58d977a66b
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Merge pull request #24 from QuantumPackage/dev-lct
added swap_mos.irp.f
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2019-03-11 13:48:26 +01:00 |
|
eginer
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1f647c595d
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added swap_mos.irp.f
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2019-03-11 12:22:44 +01:00 |
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Anthony Scemama
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658388a422
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sort_by_fock_energies
Dev lct
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2019-03-09 11:43:32 +01:00 |
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Emmanuel Giner
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8705a7d5f7
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added sort_by_fock_energies.irp.f
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2019-03-08 18:12:15 +01:00 |
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Anthony Scemama
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fdfac1bb25
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Merge pull request #22 from QuantumPackage/dev
Dev
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2019-03-08 17:01:09 +01:00 |
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Anthony Scemama
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0e3013a71a
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Merge pull request #21 from QuantumPackage/dev
Dev
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2019-03-08 17:00:27 +01:00 |
|
Anthony Scemama
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cab5c018cb
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Merge pull request #20 from QuantumPackage/master
Bug fix
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2019-03-08 16:59:54 +01:00 |
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Anthony Scemama
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f1bafe47c0
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Merge pull request #19 from QuantumPackage/dev-lct
fixed h_core energy for multistate
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2019-03-08 16:58:55 +01:00 |
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Barthélémy Pradines
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adbb78a5ff
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fixed h_core energy for multistate
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2019-03-08 16:14:43 +01:00 |
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Anthony Scemama
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be902c6636
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Merge branch 'develop' into develop-lcpq
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2019-03-07 18:38:42 +01:00 |
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Anthony Scemama
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ec792dd46b
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Merge branch 'master' into develop
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2019-03-07 18:37:53 +01:00 |
|
Anthony Scemama
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5eaa469948
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Updated documentation
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2019-03-07 18:37:14 +01:00 |
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Anthony Scemama
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00fce99d57
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Merge branch 'develop' into master
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2019-03-07 18:35:12 +01:00 |