|
|
09c0de9054
|
Parallelism and static
|
2018-10-10 10:28:05 +02:00 |
|
|
|
f8bda54c75
|
Fixed MPI
|
2018-09-09 12:20:33 +02:00 |
|
|
|
5753d340c8
|
Restored convert_to_cartesian in resultsFile
|
2018-07-03 16:22:07 +02:00 |
|
|
|
5a9b3a3f51
|
Fixed GAMESS interface
|
2018-07-03 15:37:05 +02:00 |
|
|
|
1f8e09e93f
|
FIxed GAMESS interface
|
2018-07-03 14:46:02 +02:00 |
|
|
|
a10f439468
|
Fixed pseudos with GAMESS interface
|
2018-07-02 18:29:16 +02:00 |
|
|
|
7f1099f80f
|
Merge branch 'LCPQ-master'
|
2018-06-25 12:41:22 +02:00 |
|
|
|
7be923f801
|
Davidson N_states_diag incrementing
|
2018-05-30 13:46:48 +02:00 |
|
|
|
de1791f9d6
|
Find_pi_space updated
|
2018-05-25 14:47:05 +02:00 |
|
|
|
dbe2e997f9
|
qp_set_frozen_core is deactivated with pseudos
|
2018-05-25 14:18:53 +02:00 |
|
|
|
7e0c5b609f
|
Python2
|
2018-05-15 11:06:16 +02:00 |
|
|
|
1311fd72bd
|
Changes for OCaml zmq-5.0
|
2018-05-09 11:31:32 +02:00 |
|
|
|
db72510ce4
|
Python2
|
2018-05-02 19:52:23 +02:00 |
|
|
|
600c82c021
|
python2
|
2018-04-30 18:43:32 +02:00 |
|
Anthony Scemama
|
61e65babd3
|
Fix for #227 (#228)
* Fixes #223
* Upgrade to OCaml 4.06 and Core 0.10
* Fixes #223 (#226) (#61)
* Fixed qp_edit
|
2018-01-22 02:45:17 +01:00 |
|
|
|
cee0b40463
|
Fixed qp_edit
|
2018-01-22 01:46:46 +01:00 |
|
|
|
35708de944
|
Upgrade to OCaml 4.06 and Core 0.10
|
2018-01-22 01:20:06 +01:00 |
|
|
|
b88a0eac78
|
Removed output variables
|
2018-01-05 14:38:32 +00:00 |
|
|
|
28afcc8c59
|
Fixes #211
|
2017-12-19 09:59:46 +01:00 |
|
|
|
407abf5d77
|
Added character tables
|
2017-12-15 19:24:18 +01:00 |
|
|
|
2472e63bd5
|
Removed parallelism in old selection
|
2017-12-08 10:48:09 +01:00 |
|
|
|
c476aa1159
|
MPI with I/O
|
2017-11-28 14:20:17 +01:00 |
|
|
|
1a5a4d5ff2
|
Introduced MPI for EZFIO accesses
|
2017-11-28 01:05:28 +01:00 |
|
|
|
db87e1d3c4
|
Removed GPI2
|
2017-11-27 12:05:51 +01:00 |
|
|
|
e111130454
|
MPI broadcast works
|
2017-11-23 12:17:47 +01:00 |
|
|
|
c63d4255d7
|
Added exrtapolation
|
2017-11-21 15:40:04 +01:00 |
|
|
|
026383b429
|
Fixed symlinks
|
2017-10-09 09:46:46 +02:00 |
|
|
|
08460ab6a4
|
Merge branch 'master' into develop
Conflicts:
.travis.yml
src/AO_Basis/aos.irp.f
|
2017-09-26 17:33:13 +02:00 |
|
|
|
f3501a2eda
|
Added qp_find_pi_space.ml
|
2017-09-19 18:59:32 +02:00 |
|
|
|
54c4a6ed7b
|
Typos
|
2017-09-01 14:42:54 +02:00 |
|
|
|
f2cb73f006
|
Increased integrals cache to 128 MOs
|
2017-08-20 12:27:08 +02:00 |
|
|
|
3764b2b45d
|
Strating to remove Core
|
2017-08-18 19:43:52 +02:00 |
|
|
|
631ef5b54c
|
Fixed GPI2
|
2017-08-15 17:56:23 +02:00 |
|
|
|
c44a660a97
|
Fixed pseudo in gamess file
|
2017-07-24 16:26:01 +02:00 |
|
|
|
872ce460ab
|
Added support for GPI2
|
2017-07-21 03:34:07 +02:00 |
|
|
|
bbb2c925b8
|
Typo
|
2017-07-11 07:18:59 +02:00 |
|
|
|
14158742bf
|
Review
|
2017-06-19 09:42:52 +02:00 |
|
|
|
e986a3cd44
|
Introduced mo_class in EZFIO
|
2017-06-13 12:20:55 +02:00 |
|
|
|
20e7a23ef7
|
Fixed pseudos
|
2017-05-24 15:24:51 +02:00 |
|
TApplencourt
|
414aa32463
|
Add Read / Write for Nuclear Repulsion (usefull for PBC)
|
2017-05-08 16:27:29 +00:00 |
|
|
|
98f3692f4c
|
Merged scemama-master
|
2017-04-20 19:18:16 +02:00 |
|
Anthony Scemama
|
a2750bb55c
|
Revert "merge with main branch"
|
2017-04-20 08:48:06 +02:00 |
|
Emmanuel Giner
|
34ae353740
|
Merge pull request #186 from eginer/master
merge with main branch
|
2017-04-17 12:40:12 +02:00 |
|
Emmanuel Giner
|
03c50ebd2f
|
merged with toto
|
2017-04-13 16:27:08 +02:00 |
|
|
|
06efe7ca16
|
Added -state option to qp_edit
|
2017-04-12 14:46:12 +02:00 |
|
|
|
51cff0d890
|
Truncate wave function with -ndet flag of qp_edit
|
2017-04-12 13:15:44 +02:00 |
|
|
|
4715857b07
|
Pseudo is read from resultsFile
|
2017-04-11 16:47:16 +02:00 |
|
Thomas Applencourt
|
a2eff07f97
|
Fix #185 (Graphviz API / Python 2.6)
|
2017-04-05 12:07:23 -05:00 |
|
Emmanuel Giner
|
f188250b24
|
merged files
|
2017-03-20 16:34:57 +01:00 |
|
Thomas Applencourt
|
b725005c43
|
Remove irpf90.make in dependency
|
2017-01-26 07:59:28 -06:00 |
|
