eginer
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0d2a2fe327
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pseudo check of the symmetry
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2019-04-26 17:56:57 +02:00 |
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eginer
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4fd5c4b75b
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added check_sym
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2019-04-26 17:32:52 +02:00 |
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eginer
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0b3c2804a2
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added check_sym
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2019-04-26 17:31:15 +02:00 |
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Emmanuel Giner
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645148d74c
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updated MO_label.mli
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2019-04-17 17:32:07 +02:00 |
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eginer
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d27a53b198
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added MCSCF type (for PETER)
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2019-04-11 17:04:49 +02:00 |
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Anthony Scemama
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016de173e1
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Merge pull request #38 from QuantumPackage/master
Fix travis with opam
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2019-04-09 19:14:01 +02:00 |
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Emmanuel Giner
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6352e442ca
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added qp_set_frozen_large_core
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2019-04-09 16:03:54 +02:00 |
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Emmanuel Giner
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400427157d
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added the definition of the input density in the AO basis
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2019-04-09 00:10:01 +02:00 |
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Emmanuel Giner
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06f9010c12
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Merge branch 'dev' into dev-lct
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2019-04-08 16:16:15 +02:00 |
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Emmanuel Giner
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1228effa85
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minor modifs
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2019-04-08 16:15:13 +02:00 |
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Anthony Scemama
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e9be29933c
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Merge branch 'dev' into master
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2019-04-08 11:37:29 +02:00 |
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a7a280d9a2
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Removed ocaml compiler version from configure
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2019-04-08 10:50:23 +02:00 |
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b877e032c3
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Merge branch 'master' into dev
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2019-04-01 18:02:55 +02:00 |
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148add1a73
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Fix bug when a blank space precedes program
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2019-04-01 18:02:34 +02:00 |
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Anthony Scemama
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061646976a
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Merge pull request #31 from QuantumPackage/dev-lct
Fixed a bug for the use of X atoms in DFT
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2019-03-28 16:17:25 +01:00 |
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a9a4b00afd
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Fixing opam
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2019-03-28 08:56:25 +01:00 |
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d3d8f8731b
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Fixing bwrap
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2019-03-27 22:05:52 +01:00 |
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Emmanuel Giner
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39727d793f
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Merge branch 'master' into dev-lct
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2019-03-27 18:30:18 +01:00 |
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Emmanuel Giner
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7417c736af
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Merge branch 'dev-lcpq' into dev-lct
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2019-03-27 18:30:13 +01:00 |
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Emmanuel Giner
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d616e9c566
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add normalize_dm
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2019-03-27 18:29:08 +01:00 |
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e8d8f73475
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Force sexplib version 0.11.0
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2019-03-27 17:37:35 +01:00 |
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Emmanuel Giner
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37bed49303
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Merge pull request #32 from QuantumPackage/master
Merge master into dev-lct
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2019-03-27 13:42:14 +01:00 |
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Emmanuel Giner
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19cb312097
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Merge branch 'master' into dev-lct
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2019-03-27 13:15:56 +01:00 |
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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 |
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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 |
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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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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 |
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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 |
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8709ea8202
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Fixed triplet
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2019-03-20 13:39:04 +01:00 |
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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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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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7fa6dc9334
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Updated research.bib
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2019-03-13 16:04:00 +01:00 |
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f4e305c0a4
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Doc'
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2019-03-13 15:56:44 +01:00 |
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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 |
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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 |
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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 |
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09eab3db06
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Removed core
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2019-03-13 15:49:57 +01:00 |
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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 |
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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 |
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f203fbad2d
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Removing Core
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2019-03-13 14:08:02 +01:00 |
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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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