8b959ec696
Moved bats files and added qp_test. Need to change travis
2018-12-21 16:34:04 +01:00
3e78803d61
Added qp_plugins list -q
2018-12-21 15:19:28 +01:00
d7856dcaa7
Added repository to qp_plugins create
2018-12-21 15:13:33 +01:00
a7df8e6014
Fixed qp_plugins
2018-12-21 15:05:27 +01:00
69f98a8160
qp_plugins improved
2018-12-21 12:47:50 +01:00
485dcb83b0
qp_plugins works
2018-12-21 11:41:28 +01:00
3194178dd2
Removed uppercases in filenames
2018-12-18 16:52:15 +01:00
218f808554
Env variables in build.ninja
2018-12-14 10:23:59 +01:00
8eed3cc30f
Check memory
2018-12-13 16:54:28 +01:00
Thomas Applencourt
0cfef83090
Fix a few things ( #76 )
...
* Check if EZFIO is installed when sourcing qp.rc. Maybe need to be done elsewhere
* Better message for f77zmq
* Add better error message for Opam (tell people to install ocaml)
* Better message for Opam location
* Ezfio.sh is not an executable
* Fix qp_modul install with the new pluging hierachy
* Port back the LIB fixe
* Add bats install script for test (How travis was working?)
* Update travis
* Fix important output problem
* Update configure
* Update quantum_package.rc.default
2018-12-09 17:49:26 +01:00
8f294a6b80
More verbose ZMQ errors
2018-11-28 11:03:10 +01:00
e598cd1488
Added qp_srun and qp_mpirun
2018-11-27 00:04:34 +01:00
d7f7b8ca52
Modified qp_export_as_tgz
2018-11-26 23:05:14 +01:00
Anthony Scemama
8f89e3d239
Nocurl ( #75 )
...
* Documentation
* Improved qp_set_frozen_core
* Changed all ishft
* New install script OK
* Variable level shift in HF
2018-11-20 11:33:07 +01:00
bf68146dc5
make_binary.sh
2018-10-29 16:36:09 +01:00
9f756a51bd
make_static
2018-10-29 16:29:40 +01:00
7a0a14854a
Modified build_static
2018-10-24 18:36:39 +02:00
cadb6a74dc
Minor change in static
2018-10-24 12:14:49 +02:00
ff37982d15
A lot of cleaning
2018-10-19 17:08:38 +02:00
5b6067ea2f
Cleaning plugins
2018-10-19 11:32:58 +02:00
996bb68684
Conlict with python decorator package
2018-10-18 11:16:52 +02:00
bfa9fa8637
Cleaned one-electron integrals
2018-10-17 18:51:41 +02:00
665ece19e5
Merge branch 'master' of github.com:scemama/quantum_package
2018-10-15 11:20:27 +02:00
3a23f4933e
FCIdump module updated from @eginer
2018-10-15 11:18:45 +02:00
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
Thomas Applencourt
6185049a20
Merge branch 'master' into master
2017-01-19 16:10:32 -06:00
Thomas Applencourt
f69d458ab6
Update module_handler.py
2017-01-19 16:03:57 -06:00
Emmanuel Giner
8c6bb03a23
Fixed the perturbation with psi_ref instead of psi_det
2016-11-25 23:07:45 +01:00
Thomas Applencourt
16f43222f2
Update qp_convert_output_to_ezfio.py
2016-11-17 10:47:43 -06:00
Thomas Applencourt
2dc3eea92b
Update qp_convert_output_to_ezfio.py
2016-11-17 10:32:36 -06:00
TApplencourt
90418ec728
Working pseudo
2016-11-08 15:29:35 -06:00
TApplencourt
be6cef694c
Add pseudo to qp_convert
2016-11-08 11:40:55 -06:00
af2780860e
Removed s2_eig -> Bug
2016-11-04 23:44:14 +01:00
a3e2292b8e
Merge with Dr. Giner
2016-11-02 21:46:12 +01:00
c2ccbad730
Repaired broken tests
2016-10-06 17:00:20 +02:00
c5501ef1f9
Include S^2 inside davidson
2016-09-27 15:55:38 +02:00
a30a00bab9
Moved n_states_diag
2016-09-25 23:28:25 +02:00
18ff53e063
Improved diagonalization
2016-09-23 14:23:03 +02:00
9c50e4de2e
Optimized ninja
2016-09-23 10:01:26 +02:00
5e7d914f4d
Added -q to qp_set_frozen_core
2016-09-09 19:31:30 +02:00
Emmanuel Giner
6ebeae0a10
MRPT2 new with separated classes
2016-08-30 18:10:44 +02:00
42a5b96b0d
Added Energy to qp_run
2016-07-28 18:53:24 +02:00
Anthony Scemama
1bb1575da2
Merge pull request #167 from scemama/master
...
OpenMP Bug corrected
2016-06-06 23:30:11 +02:00
28cac78c05
Removed critical regions
2016-06-06 11:23:04 +02:00
f00f11830e
Upgraded ZeroMQ
2016-06-06 10:56:28 +02:00
c551af4de6
Merge branch 'master' of github.com:scemama/quantum_package
2016-06-06 09:32:44 +02:00
61daec6ee6
Removed all libint stuff
2016-06-03 11:12:41 +02:00
3781ca757e
Introduces full_ci_dressed
2016-05-30 00:29:37 +02:00
fbd2b11fc9
Introduce PT2 by generator in ZMQ
2016-05-29 23:24:18 +02:00
67fd40626d
Merge branch 'master' of https://github.com/scemama/quantum_package
...
Conflicts:
config/ifort.cfg
plugins/FOBOCI/H_apply_dressed_autonom.irp.f
2016-05-13 10:25:50 +02:00
330de7b32f
H with pseudo doesnt segfault
2016-05-10 18:38:54 +02:00
