 Anthony Scemama
|
0df48e6b15
|
Cleaning
|
2017-11-27 11:28:16 +01:00 |
|
Anthony Scemama
|
8854eeb457
|
Fixed four-idx
|
2017-10-16 22:47:18 +02:00 |
|
Anthony Scemama
|
7db4bf509b
|
Fixed tests
|
2017-10-16 18:28:54 +02:00 |
Thomas Applencourt
|
10dd86c72e
|
Update pseudo.bats
|
2017-07-11 19:50:34 -05:00 |
|
Thomas Applencourt
|
79092e976e
|
Workarroub BLAS-LAPCK error #53 or #51
|
2017-07-11 19:39:18 -05:00 |
|
Thomas Applencourt
|
6858762745
|
Update hf.bats
|
2017-07-11 19:17:51 -05:00 |
|
Anthony Scemama
|
c2cbe390e1
|
Fixed ddcc1a5
|
2017-06-26 20:59:59 +02:00 |
|
Anthony Scemama
|
1d1d680bdd
|
Update Travis
|
2017-06-16 18:28:05 +02:00 |
|
Anthony Scemama
|
2d9b3573b1
|
Inactives deactivated in MRCC
|
2017-04-13 00:47:44 +02:00 |
|
Anthony Scemama
|
60164de0c0
|
Accelerated selection
|
2017-03-30 01:13:27 +02:00 |
|
Anthony Scemama
|
63130aa627
|
Fixed travis
|
2017-02-10 23:46:14 +01:00 |
|
Anthony Scemama
|
8832b28ac9
|
Corrected tests
|
2017-01-04 12:21:29 +01:00 |
|
Anthony Scemama
|
0653c435cd
|
Travis
|
2016-12-19 14:24:43 +01:00 |
|
Anthony Scemama
|
d5eb7a1963
|
Corrected tests
|
2016-12-19 14:13:26 +01:00 |
|
Anthony Scemama
|
2f517fe52c
|
Fixed tests
|
2016-12-13 18:36:50 +01:00 |
|
Anthony Scemama
|
f85d467d79
|
Corrected travis
|
2016-12-13 17:09:10 +01:00 |
|
Anthony Scemama
|
e6db22dfd7
|
Fixed travis
|
2016-12-01 09:46:36 +01:00 |
|
Anthony Scemama
|
222497d6ed
|
Fixed Travis
|
2016-11-30 18:53:13 +01:00 |
|
Anthony Scemama
|
bc1e564f17
|
Fixed Travis
|
2016-11-30 18:07:14 +01:00 |
|
Anthony Scemama
|
278c961c0f
|
Converge MRCC to 1.e-6
|
2016-11-17 23:28:37 +01:00 |
|
Anthony Scemama
|
9a9c5037bb
|
Fixed tests
|
2016-11-14 20:43:42 +01:00 |
|
Anthony Scemama
|
2b6a0b6c65
|
Added travis.cfg
|
2016-11-14 20:07:04 +01:00 |
|
Anthony Scemama
|
2b86f75527
|
Fixed travis tests
|
2016-11-14 19:56:54 +01:00 |
|
Anthony Scemama
|
4bd6cdee23
|
Updated tests
|
2016-11-14 18:55:20 +01:00 |
|
Anthony Scemama
|
8ef4332406
|
Introduced CASSD ZMQ
|
2016-11-14 15:50:28 +01:00 |
|
Anthony Scemama
|
a3e2292b8e
|
Merge with Dr. Giner
|
2016-11-02 21:46:12 +01:00 |
|
Anthony Scemama
|
2b5c93a58a
|
Fixed tests
|
2016-10-07 19:45:25 +02:00 |
|
Anthony Scemama
|
72bff78dba
|
Normalize in input of Davidson
|
2016-09-26 20:34:16 +02:00 |
|
Anthony Scemama
|
9bbf5b398a
|
Repaired tests
|
2016-05-10 23:26:38 +02:00 |
|
Anthony Scemama
|
f0fc7dd39f
|
Fixed tests
|
2016-04-02 00:10:27 +02:00 |
|
Anthony Scemama
|
fcd0b39077
|
Updated tests
|
2016-03-31 16:51:58 +02:00 |
|
Anthony Scemama
|
af3038f995
|
Repaired tests
|
2016-03-31 11:08:24 +02:00 |
|
Anthony Scemama
|
650c67911f
|
Repaired tests
|
2016-03-31 11:05:39 +02:00 |
|
Anthony Scemama
|
2cd7922b81
|
changed lambda mrcc
|
2016-03-31 10:59:46 +02:00 |
|
Anthony Scemama
|
45b3a98e4e
|
Fixed MRCC test
|
2016-03-30 01:21:36 +02:00 |
|
Anthony Scemama
|
20a857c446
|
Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|
Emmanuel Giner
|
2127503405
|
added tests for all_1h_1p
|
2016-02-16 12:34:04 +01:00 |
|
Anthony Scemama
|
647d4ad6de
|
Corrected bug with sperical guess
|
2016-02-04 23:33:40 +01:00 |
|
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 |