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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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e438d8582b
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Removed Output module
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2015-05-11 19:41:56 +02:00 |
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Thomas Applencourt
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0f26522eed
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Restore unit test
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2015-05-05 15:41:10 +02:00 |
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Thomas Applencourt
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69c872333b
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>50% acceleration of int.f90
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2015-05-05 15:25:15 +02:00 |
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Thomas Applencourt
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a8eaf1cfb4
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Add indent
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2015-05-05 14:22:38 +02:00 |
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Thomas Applencourt
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db8f905b98
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Integration with the new code
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2015-05-05 13:39:11 +02:00 |
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Thomas Applencourt
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ec26b457b3
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Change SO2 for HBO in unitest (test need to be fast)
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2015-05-05 10:33:22 +02:00 |
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Thomas Applencourt
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ad3d6317b2
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Add Pseudo Unit Test for SO2
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2015-05-05 10:28:04 +02:00 |
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3b30e4fa4a
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Fixed PATH error
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2015-05-04 19:44:09 +02:00 |
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Thomas Applencourt
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e5096621f2
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Fix set_pseudo_integrals_do_pseudo = False in test
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2015-05-02 13:29:57 +02:00 |
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Thomas Applencourt
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d71be0bb7c
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Add qp_convert_from_output to test
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2015-04-16 11:34:26 +02:00 |
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Thomas Applencourt
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780b0276ee
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Amelioration of unit test
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2015-04-01 14:56:52 +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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00be8bc06a
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precision for unit test set to 5.e-8
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2015-03-31 13:41:20 +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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c484b9cf93
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Set parameter in unit_test.py
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2015-03-30 11:57:42 +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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125e7d4c8f
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Add doc and global varialbe in unit_test
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2015-03-30 10:37:11 +02:00 |
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Thomas Applencourt
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aa7bfdc46d
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Beter unit test
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2015-03-30 10:15:35 +02:00 |
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Thomas Applencourt
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d9e6c9f708
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First try of unit test
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2015-03-27 19:04:08 +01:00 |
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Manu
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c6cc9716fb
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add Ethylen_input_gamess.zip
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2015-03-23 11:20:43 +01:00 |
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Manu
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31dc7cc641
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add create_excitations.irp.f
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2015-03-18 11:38:55 +01:00 |
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