Anthony Scemama
c7894e3419
Toto ( #84 )
...
* minor changes in README.rst of many src files
* added ROHF_b2.gms.out
* modified some scripts
* modified README.rst
* modifs in docs/intro
* added qp_e_conv_fci
* changed the doc
* added some README.rst
* modifs in docs
* introduced the sgn grids
* added 21.rsks.bats
2019-01-02 21:48:54 +01:00
3974f18dcd
Added many test files
2018-12-28 16:09:36 +01:00
Emmanuel Giner
55eb3a8301
modified some scripts
2018-12-28 15:08:07 +01:00
Emmanuel Giner
6e0a411d6b
added ROHF_b2.gms.out
2018-12-28 15:08:07 +01:00
Emmanuel Giner
8ce4d462c8
minor changes in README.rst of many src files
2018-12-28 15:08:07 +01:00
aa48b24f0d
Moved qp_plugins
2018-12-28 15:06:27 +01:00
e4b1f333dc
Updated tests
2018-12-25 10:55:40 +01:00
3b2a2f66ca
plugins file in docs
2018-12-25 10:32:28 +01:00
414df84781
Installation of external plugin works
2018-12-21 18:35:56 +01:00
e9e768877d
Cleaning scripts
2018-12-21 18:00:47 +01:00
7409eefcc6
Fixed gitignore
2018-12-21 17:39:45 +01:00
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
