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1,287 Commits 6 Branches 5 Tags 93 MiB
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38 Commits

Author SHA1 Message Date
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