Emmanuel Giner
|
2127503405
|
added tests for all_1h_1p
|
2016-02-16 12:34:04 +01:00 |
|
|
|
647d4ad6de
|
Corrected bug with sperical guess
|
2016-02-04 23:33:40 +01:00 |
|
|
|
ceb4ef8d08
|
Updated tests
|
2016-02-04 13:53:57 +01:00 |
|
|
|
434c1d1e61
|
Updated tests in Spherical AOs
|
2016-01-27 00:50:45 +01:00 |
|
|
|
6361e1bf9c
|
Merge thomas
|
2016-01-26 15:05:46 +01:00 |
|
|
|
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 |
|
|
|
1bbb2d3e3d
|
Repaired tests
|
2016-01-26 00:26:27 +01:00 |
|
|
|
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 |
|
|
|
c2ae5bf131
|
Renamed test in tests
|
2016-01-14 17:12:37 +01:00 |
|
|
|
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 |
|
|
|
e66e38e12a
|
Set precision to 5.e-7 in Travis
|
2015-05-28 14:05:13 +02:00 |
|
|
|
e4942942eb
|
Repaired Travis
|
2015-05-28 13:18:34 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
