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52e458602d
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Added Phi_S and Natural transition MOs with thibaudetienne
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2017-09-14 19:34:42 +02:00 |
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7f0f90b442
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-09-14 18:39:45 +02:00 |
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7c8f56bd06
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Fixed qp_overlap_of_wf.ml
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2017-09-14 18:39:40 +02:00 |
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0e334e108f
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Manual install of Lapack
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2017-09-14 18:36:21 +02:00 |
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d6b160053d
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Manual install of Lapack
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2017-09-14 18:20:00 +02:00 |
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899a764147
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Manual install of Lapack
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2017-09-14 18:13:20 +02:00 |
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400225bd7b
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travis openblas
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2017-09-14 17:47:09 +02:00 |
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d4f764b84a
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travis gcc-4.9
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2017-09-14 17:35:09 +02:00 |
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f07790632d
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print
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2017-09-14 17:20:42 +02:00 |
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07c7804658
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Fixed itegral8 in CASSD
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2017-09-14 17:16:33 +02:00 |
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Anthony Scemama
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6542a97be4
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Update EZFIO.cfg
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2017-09-14 13:52:32 +02:00 |
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f42ffa7784
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Fixed integral8
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2017-09-14 12:43:18 +02:00 |
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1e40552708
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Cleaning
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2017-09-14 11:36:27 +02:00 |
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091e9a0208
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-09-13 20:48:33 +02:00 |
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2da264acd1
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Fixed OCaml
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2017-09-13 20:44:12 +02:00 |
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a7616ebad4
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Fixed OCaml
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2017-09-13 20:41:12 +02:00 |
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972147dc6f
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Fixed MOGuess
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2017-09-13 18:23:20 +02:00 |
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53bca8fc92
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Fixed EZFIO.cfg
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2017-09-13 17:37:54 +02:00 |
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202a5ac1a2
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Fixed warning
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2017-09-13 17:24:29 +02:00 |
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a5ff15f459
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Introduced Phi_S
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2017-09-13 16:51:46 +02:00 |
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788b6cfe49
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Fixed Huckel guess
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2017-09-13 10:04:35 +02:00 |
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eed7cc8c14
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Fixed
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2017-09-13 09:06:32 +02:00 |
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485ffb4bef
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ao_to_mo is broken
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2017-09-12 01:57:45 +02:00 |
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fa58b656f8
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Fixed AOs to MOs
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2017-09-11 23:48:52 +02:00 |
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54c4a6ed7b
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Typos
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2017-09-01 14:42:54 +02:00 |
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5ba33d3630
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Updated Git.ml
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2017-09-01 14:34:53 +02:00 |
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f2cb73f006
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Increased integrals cache to 128 MOs
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2017-08-20 12:27:08 +02:00 |
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d1c9f179bc
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OCaml 4.04
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2017-08-18 19:48:22 +02:00 |
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996f46d630
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-08-18 19:47:04 +02:00 |
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2244411e0c
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Merge branch 'LCPQ-master'
Conflicts:
install/scripts/install_ocaml.sh
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2017-08-18 19:46:54 +02:00 |
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c45c393983
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Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master
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2017-08-18 19:44:40 +02:00 |
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8ff6ab4c89
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-08-18 19:44:07 +02:00 |
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3764b2b45d
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Strating to remove Core
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2017-08-18 19:43:52 +02:00 |
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8523096a90
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Modified for ocaml 4.04
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2017-08-18 18:28:33 +02:00 |
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Anthony Scemama
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b0ff7d934d
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Update install_ocaml.sh
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2017-08-18 15:52:54 +02:00 |
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Anthony Scemama
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f754d5917b
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Update install_ocaml.sh
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2017-08-18 15:20:24 +02:00 |
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16d981e9ee
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Fix ZMQ installation problem
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2017-08-18 15:07:54 +02:00 |
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fc479f59a6
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Fix ZMQ installation problem
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2017-08-18 14:47:11 +02:00 |
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aa392551f9
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Fix ZMQ installation problem
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2017-08-18 14:45:04 +02:00 |
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876411cb61
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Using OCaml 4.02.3
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2017-08-18 14:09:48 +02:00 |
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3f08cc93a2
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Using OCaml 4.02.3
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2017-08-18 13:46:40 +02:00 |
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9c19b63f6a
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Try to pin to ocaml 4.02.1
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2017-08-18 12:45:43 +02:00 |
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6c7d768730
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-08-18 11:18:58 +02:00 |
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7e39392fbf
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Fixed travis
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2017-08-15 18:41:25 +02:00 |
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f5f5c13264
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fixed travis
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2017-08-15 18:40:28 +02:00 |
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631ef5b54c
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Fixed GPI2
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2017-08-15 17:56:23 +02:00 |
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26c03c052f
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N_int_max changed
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2017-08-12 14:49:16 +02:00 |
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586c5e3435
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Working on aux basis
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2017-07-25 16:09:19 +02:00 |
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c44a660a97
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Fixed pseudo in gamess file
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2017-07-24 16:26:01 +02:00 |
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76f6de92fd
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-07-22 23:04:23 +02:00 |
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