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af01bbe2d5
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Merge branch 'dev-lct' into master
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2019-10-21 15:06:09 +02:00 |
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1bf836d4a3
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Bugfix (#67)
* Fixing opam installation
* Fixed 6-31 basis sets
* Bug in quickstart
* Use irpf90 v1.7.6
* Fix IRPF90 Path
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2019-10-21 15:00:36 +02:00 |
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304c682a60
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Biblio (#66)
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2019-10-17 23:50:42 +02:00 |
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4f332ee494
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Fixed 6-31G and quickstart (#65)
* Fixed 6-31 basis sets
* Bug in quickstart
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2019-10-01 10:38:29 +02:00 |
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Emmanuel Giner LCT
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bfe52ed56f
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fixed bug in HF_exchange
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2019-09-26 17:03:47 +02:00 |
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Emmanuel Giner LCT
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c8cd161162
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trying to fix the casscf
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2019-09-18 13:55:16 +02:00 |
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2d61610022
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Biblio (#64)
* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
* 2 papers
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2019-09-10 16:49:08 +02:00 |
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618d4ca8b3
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Merge pull request #63 from QuantumPackage/bugfix
Bugfix
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2019-09-02 17:54:23 +02:00 |
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6d9cb6ea05
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Merge branch 'master' into bugfix
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2019-09-02 17:25:53 +02:00 |
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5efd47339a
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Checking number of electrons in MOs
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2019-09-02 16:03:40 +02:00 |
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2b0f3282f8
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Biblio (#62)
* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
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2019-09-02 10:12:09 +02:00 |
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Emmanuel Giner LCT
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2e32cd2267
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changed some radiis for DFT
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2019-08-30 20:00:29 +02:00 |
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Emmanuel Giner LCT
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879a83f1f7
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Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
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2019-08-30 16:31:17 +02:00 |
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Emmanuel Giner LCT
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bee191ee28
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working on casscf
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2019-08-30 16:30:50 +02:00 |
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b0ed52c0b0
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Biblio (#61)
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2019-08-28 13:05:54 +02:00 |
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4a5806a642
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Comments
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2019-08-26 23:12:31 +02:00 |
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dced248acd
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Fixing bug in qp_edit
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2019-08-23 18:35:45 +02:00 |
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cc2e58448e
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Fixed save_natorb
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2019-08-23 15:52:10 +02:00 |
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d1c0d179dc
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We always give max 10k dets in qp_edit. Read-only if more
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2019-08-22 19:43:34 +02:00 |
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00f7397a47
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Faster determinants in OCaml
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2019-08-22 01:03:08 +02:00 |
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6ee1e7b49e
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Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
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2019-08-21 17:18:03 +02:00 |
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a65e4d07a3
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Merge
* master: (3 commits)
Optimized qp_edit -n (#60)
Fix spurious EOF
...
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2019-08-21 16:40:07 +02:00 |
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bdb819f389
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Merge
* master: (3 commits)
Optimized qp_edit -n (#60)
Fix spurious EOF
...
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2019-08-21 16:40:00 +02:00 |
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44a0c4a833
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Merge branch 'master' into dev-lcpq
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2019-08-21 16:31:15 +02:00 |
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6148624fe7
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Optimized qp_edit -n (#60)
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2019-08-21 16:29:23 +02:00 |
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3120017773
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Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
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2019-08-21 14:56:25 +02:00 |
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Thomas Applencourt
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8b14e190a9
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Fix spurious EOF
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2019-08-20 01:12:05 +02:00 |
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f14bd1bc6f
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Merge branch 'master' into dev-lct
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2019-08-19 20:18:18 +02:00 |
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3bd85aec2d
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Merge branch 'master' into dev-lcpq
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2019-08-19 20:17:50 +02:00 |
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f4f75509db
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Biblio (#58)
* Update biblio
* Update paper
* Journal missing in research.bib
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2019-08-19 20:16:33 +02:00 |
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0be3f16c36
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Merge branch 'master' into casscf
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2019-08-19 20:14:26 +02:00 |
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fcade8c8f7
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Fixed installation issues with OPAM
* Changed native into SSE4.2 in gfortran.cfg
* Fixed rm opam_installer
* Fixing opam installation
* Introduce NO_CACHE in configure for daily test
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2019-08-19 20:11:39 +02:00 |
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cd2b606daa
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Biblio (#57)
* Update biblio
* Update paper
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2019-08-19 18:57:43 +02:00 |
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9fcdf9125b
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Merge branch 'bugfix' into dev-lcpq
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2019-08-19 18:40:42 +02:00 |
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02500848d8
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Introduce NO_CACHE in configure for daily test
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2019-08-19 17:56:00 +02:00 |
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c09c7592e8
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Merge branch 'master' into bugfix
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2019-08-19 17:55:11 +02:00 |
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b65400c544
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Update biblio (#55)
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2019-08-19 13:14:01 +02:00 |
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a8a43100a5
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Exclude temp files in tar
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2019-08-02 13:03:14 +02:00 |
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2c0ad8ccc5
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Reduced size of qp2.png
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2019-08-02 12:41:24 +02:00 |
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1e7f837d2f
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Router/dealer in qp_tunnel
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2019-08-01 12:11:10 +02:00 |
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0950d03f09
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Improving scaling of pt2 with network
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2019-07-31 20:56:00 +02:00 |
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d0419b4f0a
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Fix configure
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2019-07-31 16:25:23 +02:00 |
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dad72314de
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Merge branch 'dev' into casscf
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2019-07-26 12:41:27 +02:00 |
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e5825418a5
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Merge branch 'dev' into dev-lct
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2019-07-26 12:41:16 +02:00 |
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c34808d05c
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Merge branch 'dev' into dev-lcpq
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2019-07-26 12:41:10 +02:00 |
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e498c21268
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Merge branch 'master' into dev
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2019-07-26 12:40:59 +02:00 |
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faaba29eb7
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Fix rm opam_installer.sh (#53)
* Changed native into SSE4.2 in gfortran.cfg
* Fixed rm opam_installer
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2019-07-26 12:39:58 +02:00 |
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dedd2b9087
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Fixed rm opam_installer
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2019-07-26 12:38:34 +02:00 |
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b483783c13
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Changed native into SSE4.2 in gfortran.cfg
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2019-07-24 13:22:40 +02:00 |
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3a6e9b7a05
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Merge branch 'dev' into casscf
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2019-07-24 13:19:20 +02:00 |
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