Anthony Scemama
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2b1c8cd5d8
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Merge pull request #46 from LCPQ/master
Merge LCPQ
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2016-12-12 21:24:51 +01:00 |
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e6db22dfd7
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Fixed travis
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2016-12-01 09:46:36 +01:00 |
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f186827ee7
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Tests can run for 10min
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2016-11-30 19:46:59 +01:00 |
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222497d6ed
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Fixed Travis
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2016-11-30 18:53:13 +01:00 |
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bc1e564f17
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Fixed Travis
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2016-11-30 18:07:14 +01:00 |
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278c961c0f
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Converge MRCC to 1.e-6
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2016-11-17 23:28:37 +01:00 |
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Thomas Applencourt
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1b5166cecc
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Merge pull request #176 from scemama/master
CAS_SD_ZMQ
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2016-11-16 18:15:01 -06:00 |
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9a9c5037bb
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Fixed tests
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2016-11-14 20:43:42 +01:00 |
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2b6a0b6c65
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Added travis.cfg
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2016-11-14 20:07:04 +01:00 |
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2b86f75527
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Fixed travis tests
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2016-11-14 19:56:54 +01:00 |
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ecd9ffd48d
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Removed QP_TASK_DEBUG in tests
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2016-11-14 19:19:00 +01:00 |
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4bd6cdee23
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Updated tests
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2016-11-14 18:55:20 +01:00 |
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8ef4332406
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Introduced CASSD ZMQ
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2016-11-14 15:50:28 +01:00 |
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a3e2292b8e
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Merge with Dr. Giner
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2016-11-02 21:46:12 +01:00 |
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Thomas Applencourt
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a3ed72d0d9
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Update run_tests.sh
'Fix' #173
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2016-10-31 15:33:41 -05:00 |
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Thomas Applencourt
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6ebfa85f0f
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Update run_tests.sh
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2016-10-31 15:05:57 -05:00 |
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Thomas Applencourt
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83c517a8e0
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Update run_tests.sh
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2016-10-31 14:18:00 -05:00 |
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Thomas Applencourt
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707bd6fbbd
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Update run_tests.sh
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2016-10-31 14:08:00 -05:00 |
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Thomas Applencourt
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a7466703ed
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Bats dirty correction
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2016-10-31 12:52:05 -05:00 |
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2b5c93a58a
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Fixed tests
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2016-10-07 19:45:25 +02:00 |
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72bff78dba
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Normalize in input of Davidson
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2016-09-26 20:34:16 +02:00 |
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9bbf5b398a
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Repaired tests
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2016-05-10 23:26:38 +02:00 |
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f0fc7dd39f
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Fixed tests
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2016-04-02 00:10:27 +02:00 |
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fcd0b39077
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Updated tests
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2016-03-31 16:51:58 +02:00 |
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af3038f995
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Repaired tests
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2016-03-31 11:08:24 +02:00 |
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650c67911f
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Repaired tests
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2016-03-31 11:05:39 +02:00 |
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2cd7922b81
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changed lambda mrcc
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2016-03-31 10:59:46 +02:00 |
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45b3a98e4e
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Fixed MRCC test
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2016-03-30 01:21:36 +02:00 |
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
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Emmanuel Giner
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2127503405
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added tests for all_1h_1p
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2016-02-16 12:34:04 +01:00 |
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647d4ad6de
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Corrected bug with sperical guess
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2016-02-04 23:33:40 +01:00 |
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ceb4ef8d08
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Updated tests
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2016-02-04 13:53:57 +01:00 |
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434c1d1e61
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Updated tests in Spherical AOs
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2016-01-27 00:50:45 +01:00 |
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6361e1bf9c
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Merge thomas
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2016-01-26 15:05:46 +01:00 |
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8a5585c4be
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Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
ocaml/qp_create_ezfio_from_xyz.ml
ocaml/qp_edit.ml
tests/bats/qp.bats
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2016-01-26 14:43:09 +01:00 |
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1bbb2d3e3d
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Repaired tests
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2016-01-26 00:26:27 +01:00 |
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6281d6b658
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Added basis sets as text files.
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2016-01-25 23:38:07 +01:00 |
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TApplencourt
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70aeadfe54
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Fancy
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2016-01-15 10:59:21 +01:00 |
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TApplencourt
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9147569122
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Chance qp.bats for new basis set usage
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2016-01-15 10:56:34 +01:00 |
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c2ae5bf131
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Renamed test in tests
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2016-01-14 17:12:37 +01:00 |
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391c7b3362
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source quantum_package.rc in travis
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2016-01-14 17:03:55 +01:00 |
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Thomas Applencourt
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62595e5f25
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Remove NEEDCHILDREN,inlcude and lib dir And move unit_test
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2015-06-04 10:53:43 +02:00 |
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Thomas Applencourt
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a602ffd86b
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Modify ref value to good one
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2015-06-03 18:55:29 +02:00 |
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Thomas Applencourt
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e99034d3f9
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Try to merge...
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2015-06-03 14:03:11 +02:00 |
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Thomas Applencourt
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8bf723dcfc
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Mega cleaning.
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2015-06-02 18:17:59 +02:00 |
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e66e38e12a
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Set precision to 5.e-7 in Travis
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2015-05-28 14:05:13 +02:00 |
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e4942942eb
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Repaired Travis
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2015-05-28 13:18:34 +02:00 |
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2138113a95
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Updated unit tests for travis
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2015-05-21 13:22:29 +02:00 |
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Thomas Applencourt
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4ce217a354
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n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance
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2015-05-12 15:14:54 +02:00 |
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Thomas Applencourt
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f88da17631
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Update the test
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2015-05-12 12:08:18 +02:00 |
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