Thomas Applencourt
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374c2c003c
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Rename qp_convert and major cleaning in it
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2015-04-16 10:59:45 +02:00 |
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Thomas Applencourt
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989fd4bc07
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Add qp_convert_ezfio_v1_to_v2.sh
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2015-04-14 09:54:04 +02:00 |
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Thomas Applencourt
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79ee1f5a08
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Working for the LOCAL part of NaCl
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2015-04-13 18:50:37 +02:00 |
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Thomas Applencourt
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268b252e11
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Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
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2015-04-13 18:38:46 +02:00 |
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Thomas Applencourt
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25f3b2ee01
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Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
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2015-04-13 15:04:27 +02:00 |
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Thomas Applencourt
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70de4546b8
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Merge pull request #8 from TApplencourt/master
Merge
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2015-04-13 13:44:22 +02:00 |
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Thomas Applencourt
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323da5e449
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Get IRP from LCPQ
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2015-04-13 13:21:58 +02:00 |
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Thomas Applencourt
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e740bfa8bc
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Fixing .gitignore
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2015-04-13 13:19:54 +02:00 |
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Thomas Applencourt
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5947026af0
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Fix update_README.py
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2015-04-13 10:55:48 +02:00 |
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Thomas Applencourt
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4cd77e1ec8
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HOT FIX for the bug
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2015-04-13 10:23:03 +02:00 |
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Thomas Applencourt
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92ce14a9b0
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true -> True for the convention
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2015-04-13 09:51:36 +02:00 |
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Thomas Applencourt
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db30bb8ec4
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ezfio_v1_to_v2.py
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2015-04-13 09:41:33 +02:00 |
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7d7626df53
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Cleaning
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2015-04-10 19:32:35 +02:00 |
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Thomas Applencourt
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6958490a02
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Merge
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2015-04-10 18:10:03 +02:00 |
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Thomas Applencourt
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1abca0aa68
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Trying to merge
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2015-04-10 18:05:47 +02:00 |
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Thomas Applencourt
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5962aff7ee
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mend
Beter automisation for put_pseudo_in_ezfio.py
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2015-04-10 16:51:46 +02:00 |
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Thomas Applencourt
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409660b0c6
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mend
Beter automisation for put_pseudo_in_ezfio.py
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2015-04-10 16:20:28 +02:00 |
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Thomas Applencourt
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96fed344ef
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Beter automisation for put_pseudo_in_ezfio.py
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2015-04-10 16:08:06 +02:00 |
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Thomas Applencourt
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c1d69942c0
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working bug ugly pot_ao_ints
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2015-04-10 16:02:21 +02:00 |
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Thomas Applencourt
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0ebbe6f820
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Working put_pseudo_in_ezfio
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2015-04-10 14:43:03 +02:00 |
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Thomas Applencourt
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1cb79a58a4
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Realy ugly (need to use create_ez and set alpha and beta), but working
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2015-04-10 09:43:28 +02:00 |
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102bbb0b4f
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Lots of minor fixes
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2015-04-09 21:46:28 +02:00 |
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Thomas Applencourt
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64ea60c727
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Working Local
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2015-04-07 16:59:42 +02:00 |
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dcd9310033
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Solved problem with lowercases
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2015-04-07 10:50:37 +02:00 |
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9b2324ae51
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Solved problem with lowercases
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2015-04-07 10:17:38 +02:00 |
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Thomas Applencourt
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37e049ea1a
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Add ezfio support
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2015-04-03 18:44:08 +02:00 |
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fe3c2bb875
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Minor changes
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2015-04-03 14:26:14 +02:00 |
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Thomas Applencourt
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e5c2d5ee65
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add michel routine
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2015-04-03 13:34:27 +02:00 |
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Thomas Applencourt
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2a58db3f77
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Fix conflicts
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2015-04-02 15:03:30 +02:00 |
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Thomas Applencourt
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11c0013992
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Autobuild qp_edit.ml
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2015-04-02 14:46:24 +02:00 |
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2204bc4aba
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Corrected CAS-SD bug
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2015-04-02 11:40:16 +02:00 |
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Thomas Applencourt
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295579b7d9
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Add docopt for a beter ei_handler.py cli
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2015-04-02 10:28:44 +02:00 |
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Thomas Applencourt
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88db8c9ae6
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Add new type Disk_access (Read Write None)
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2015-04-01 14:14:01 +02:00 |
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Thomas Applencourt
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ba805c3d8e
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'=' is not alowed in EZFIO.cfg. Ocaml bug
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2015-03-31 11:41:07 +02:00 |
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Thomas Applencourt
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2c0480fcd8
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Ocaml generator need l_ezfio_name and not l_provider
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2015-03-31 11:14:45 +02:00 |
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Thomas Applencourt
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0a8d393dbc
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BiInt => Bielec_integrals
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2015-03-31 10:51:11 +02:00 |
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Thomas Applencourt
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ac7490635a
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Add EZFIO.cfg to ezfio_generate_ocaml
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2015-03-30 17:36:39 +02:00 |
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Thomas Applencourt
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4c3803f383
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Add mo_guess into EZFIO.cfg
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2015-03-30 16:50:27 +02:00 |
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Thomas Applencourt
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96d69921ff
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Beter doc for ei_handler
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2015-03-30 14:56:00 +02:00 |
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Thomas Applencourt
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580d2a26df
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Merge branch 'master' of github.com:TApplencourt/quantum_package
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2015-03-30 11:59:36 +02:00 |
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Thomas Applencourt
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ed0aaefbea
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Merge pull request #3 from LCPQ/master
Merge
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2015-03-30 12:13:02 +02:00 |
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Thomas Applencourt
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757b785f30
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Fix unit_test
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2015-03-30 11:47:56 +02:00 |
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Thomas Applencourt
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d458696fcb
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Add convert_ezfio.sh
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2015-03-30 11:21:34 +02:00 |
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Thomas Applencourt
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53f473cfae
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Add EZFIO.cfg to Hartree_fock
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2015-03-30 11:17:09 +02:00 |
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Thomas Applencourt
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6bdbe6a78c
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Cleaning ei_handler.py
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2015-03-30 09:45:00 +02:00 |
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Thomas Applencourt
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d76f3683e1
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Fixed ocaml generator
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2015-03-27 18:15:23 +01:00 |
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Thomas Applencourt
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ba190353e8
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ei_handler now handle ezfio_default
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2015-03-27 17:25:57 +01:00 |
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Thomas Applencourt
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b281ab1248
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Input need a default, not output !
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2015-03-27 16:56:35 +01:00 |
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Thomas Applencourt
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fe93782666
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ei_handler write Input_full_ci.ml
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2015-03-27 16:12:47 +01:00 |
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Thomas Applencourt
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5845768b31
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Cleaning ezfio_generate_ocaml
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2015-03-27 11:20:22 +01:00 |
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Thomas Applencourt
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7db2751cdb
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Add directory for ezfio_interface, first apparition of ezfio_generate_ocaml
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2015-03-27 10:44:39 +01:00 |
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6e4523524b
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Fixed IRPF90 environment variable
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2015-03-27 09:45:37 +01:00 |
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056675fdf3
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Fixed executables list in data
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2015-03-26 23:53:33 +01:00 |
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Thomas Applencourt
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04514b5b4f
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First try for read snipet
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2015-03-26 22:07:44 +01:00 |
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Thomas Applencourt
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55580d8eb6
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Doc in ezfio_interace.py
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2015-03-26 21:10:09 +01:00 |
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Thomas Applencourt
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b2f3e32e3c
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Behing AGILE : Remove a non using opt
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2015-03-26 20:45:51 +01:00 |
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Thomas Applencourt
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9d27774df1
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Cleaning of ezfio_generate_provider.py
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2015-03-26 20:26:20 +01:00 |
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Thomas Applencourt
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3c368023e9
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Modif ezfio_default for reflection the new change in default. Add ezfio_generate_provider who is the new version of the program
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2015-03-26 20:04:05 +01:00 |
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Thomas Applencourt
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7e1c45bedd
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Now ezfio_interface.py work in Python 2.6
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2015-03-26 19:27:46 +01:00 |
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Thomas Applencourt
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1a2a61edbc
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Spaces
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2015-03-26 17:04:57 +01:00 |
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Thomas Applencourt
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91ac5cc2a8
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Add pickle to ezfio_interface.py
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2015-03-26 14:50:19 +01:00 |
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Thomas Applencourt
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69490976fd
|
Doc and typo
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2015-03-26 14:35:09 +01:00 |
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Thomas Applencourt
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8ffdd3bc4f
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provider.irp.f90 only read value in ezfio. Is value is not set, just exit
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2015-03-26 14:28:32 +01:00 |
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Thomas Applencourt
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22bae15794
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PEP 8 in ezfio_with_default and typo
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2015-03-26 12:52:07 +01:00 |
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Thomas Applencourt
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246cc66936
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Typo and remove print
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2015-03-26 12:27:53 +01:00 |
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Thomas Applencourt
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01a7a9c345
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Cleaning, Need to add EZFIO creation support
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2015-03-26 12:02:58 +01:00 |
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Thomas Applencourt
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83de660f9a
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Merge EZFIO.cfg with master
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2015-03-26 10:12:35 +01:00 |
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Thomas Applencourt
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cd518019ab
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Amazing fancy ezfio_interface_config
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2015-03-26 10:01:02 +01:00 |
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Thomas Applencourt
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d3d2430c74
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Create SIZE in ezfio_interface
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2015-03-26 09:24:58 +01:00 |
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Thomas Applencourt
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a7da480d66
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Cleanning ezfio_interface.py and SIZE keyword support
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2015-03-26 09:10:28 +01:00 |
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abff0f0c44
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Fixed static build with gfortran
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2015-03-26 02:16:12 +01:00 |
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a500848a8b
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Improved Ocaml makefile
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2015-03-26 01:35:50 +01:00 |
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c7765043fe
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Improved setup
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2015-03-26 01:17:37 +01:00 |
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951538a01d
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
scripts/ezfio_interface.py
scripts/install_ocaml.sh
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2015-03-26 01:02:12 +01:00 |
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6b2496d0ed
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Lots of cleaning in scripts and Makefiles
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2015-03-26 00:33:45 +01:00 |
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Manu
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72eb7905bb
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add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it
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2015-03-25 22:41:49 +01:00 |
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Thomas Applencourt
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a92d8fe9b9
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Fix a.out (it was in install_zlib.sh)
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2015-03-25 17:03:28 +01:00 |
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Thomas Applencourt
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00aa5b3cf5
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Remove opam_installer.sh after installing
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2015-03-25 16:28:37 +01:00 |
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Thomas Applencourt
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7332f5c655
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INPORTANT
Add interface : output or interface : input in EZFIO.cfg
Update INSTALL.md
Clean ezfio_interface.py
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2015-03-25 15:27:35 +01:00 |
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Manu
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07f47915e8
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Merge branch 'master' of https://github.com/LCPQ/quantum_package
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2015-03-25 12:10:50 +01:00 |
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Manu
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29143cbe0a
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Fixed bugs of DDCI
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2015-03-25 12:06:50 +01:00 |
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c8258a48bd
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Upgrade irpf90
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2015-03-25 11:42:15 +01:00 |
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a6367d4b57
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Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
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2015-03-24 19:52:01 +01:00 |
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c073338486
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Changed Ocaml Installer
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2015-03-24 17:08:41 +01:00 |
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59045f3f73
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2015-03-20 11:35:45 +01:00 |
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a094629601
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Added Huckel guess and fixed compatibility with new EMSL
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2015-03-20 11:34:24 +01:00 |
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Manu
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3f001ce4cf
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corrected DDCI
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2015-03-20 10:58:24 +01:00 |
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5c957cf1f2
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Merged eginer-master
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2015-03-19 21:14:52 +01:00 |
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6c7d94f403
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Modification for new EMSL API (>=0.8.1)
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2015-03-18 15:17:50 +01:00 |
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Manu
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f5315414b0
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package
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2015-03-18 11:35:39 +01:00 |
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Manu
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6a6c197b9a
|
updated NEEDED_MODULES in src repository
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2015-03-18 11:35:16 +01:00 |
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3515cf953b
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Better estimated PT2
|
2015-03-16 18:30:38 +01:00 |
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3529950720
|
qp_set_frozen_core.py accepts 0 core MOs
|
2015-02-23 14:26:07 +01:00 |
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acbe7599ba
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Removed useless SOFT_TOUCH
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2015-01-29 21:31:51 +01:00 |
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62bdc4948a
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Added qp_set_frozen_core.py
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2015-01-23 17:32:31 +01:00 |
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42dacb1405
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Removed input_cis.ml
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2015-01-19 16:41:21 +01:00 |
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8ad5ab45fc
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Bug in irpf90 installation
|
2015-01-19 16:37:29 +01:00 |
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ead87c3b0f
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Install IRPF90 and EZFIO from LCPQ oprganization on GitHub
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2015-01-19 16:11:36 +01:00 |
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8721a6981c
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Install resultsFile
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2015-01-19 15:45:05 +01:00 |
|
Anthony Scemama
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1dd9257ab8
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Update install_ocaml.sh
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2015-01-19 11:30:52 +01:00 |
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