90 Commits

Author	SHA1	Message	Date
Anthony Scemama	ceb4ef8d08	Updated tests	2016-02-04 13:53:57 +01:00
Anthony Scemama	434c1d1e61	Updated tests in Spherical AOs	2016-01-27 00:50:45 +01:00
Anthony Scemama	6361e1bf9c	Merge thomas	2016-01-26 15:05:46 +01:00
Anthony Scemama	8a5585c4be	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	2016-01-26 14:43:09 +01:00
Anthony Scemama	1bbb2d3e3d	Repaired tests	2016-01-26 00:26:27 +01:00
Anthony Scemama	6281d6b658	Added basis sets as text files.	2016-01-25 23:38:07 +01:00
TApplencourt	70aeadfe54	Fancy	2016-01-15 10:59:21 +01:00
TApplencourt	9147569122	Chance qp.bats for new basis set usage	2016-01-15 10:56:34 +01:00
Anthony Scemama	c2ae5bf131	Renamed test in tests	2016-01-14 17:12:37 +01:00
Anthony Scemama	391c7b3362	source quantum_package.rc in travis	2016-01-14 17:03:55 +01:00
Thomas Applencourt	62595e5f25	Remove NEEDCHILDREN,inlcude and lib dir And move unit_test	2015-06-04 10:53:43 +02:00
Thomas Applencourt	a602ffd86b	Modify ref value to good one	2015-06-03 18:55:29 +02:00
Thomas Applencourt	e99034d3f9	Try to merge...	2015-06-03 14:03:11 +02:00
Thomas Applencourt	8bf723dcfc	Mega cleaning.	2015-06-02 18:17:59 +02:00
Anthony Scemama	e66e38e12a	Set precision to 5.e-7 in Travis	2015-05-28 14:05:13 +02:00
Anthony Scemama	e4942942eb	Repaired Travis	2015-05-28 13:18:34 +02:00
Anthony Scemama	2138113a95	Updated unit tests for travis	2015-05-21 13:22:29 +02:00
Thomas Applencourt	4ce217a354	n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance	2015-05-12 15:14:54 +02:00
Thomas Applencourt	f88da17631	Update the test	2015-05-12 12:08:18 +02:00
Anthony Scemama	e438d8582b	Removed Output module	2015-05-11 19:41:56 +02:00
Thomas Applencourt	0f26522eed	Restore unit test	2015-05-05 15:41:10 +02:00
Thomas Applencourt	69c872333b	>50% acceleration of int.f90	2015-05-05 15:25:15 +02:00
Thomas Applencourt	a8eaf1cfb4	Add indent	2015-05-05 14:22:38 +02:00
Thomas Applencourt	db8f905b98	Integration with the new code	2015-05-05 13:39:11 +02:00
Thomas Applencourt	ec26b457b3	Change SO2 for HBO in unitest (test need to be fast)	2015-05-05 10:33:22 +02:00
Thomas Applencourt	ad3d6317b2	Add Pseudo Unit Test for SO2	2015-05-05 10:28:04 +02:00
Anthony Scemama	3b30e4fa4a	Fixed PATH error	2015-05-04 19:44:09 +02:00
Thomas Applencourt	e5096621f2	Fix set_pseudo_integrals_do_pseudo = False in test	2015-05-02 13:29:57 +02:00
Thomas Applencourt	d71be0bb7c	Add qp_convert_from_output to test	2015-04-16 11:34:26 +02:00
Thomas Applencourt	780b0276ee	Amelioration of unit test	2015-04-01 14:56:52 +02:00
Thomas Applencourt	88db8c9ae6	Add new type Disk_access (Read Write None)	2015-04-01 14:14:01 +02:00
Thomas Applencourt	00be8bc06a	precision for unit test set to 5.e-8	2015-03-31 13:41:20 +02:00
Thomas Applencourt	0a8d393dbc	BiInt => Bielec_integrals	2015-03-31 10:51:11 +02:00
Thomas Applencourt	c484b9cf93	Set parameter in unit_test.py	2015-03-30 11:57:42 +02:00
Thomas Applencourt	757b785f30	Fix unit_test	2015-03-30 11:47:56 +02:00
Thomas Applencourt	125e7d4c8f	Add doc and global varialbe in unit_test	2015-03-30 10:37:11 +02:00
Thomas Applencourt	aa7bfdc46d	Beter unit test	2015-03-30 10:15:35 +02:00
Thomas Applencourt	d9e6c9f708	First try of unit test	2015-03-27 19:04:08 +01:00
Manu	c6cc9716fb	add Ethylen_input_gamess.zip	2015-03-23 11:20:43 +01:00
Manu	31dc7cc641	add create_excitations.irp.f	2015-03-18 11:38:55 +01:00