67e71e5931
Removed dead code
2018-12-18 15:45:40 +01:00
dea9dc9c36
Doc
2018-12-18 09:57:58 +01:00
988d99a242
Fixed QP_MAXMEM
2018-12-14 10:50:30 +01:00
0a48b4fc36
Install fails because of bug in opam installer
2018-12-14 10:29:49 +01:00
218f808554
Env variables in build.ninja
2018-12-14 10:23:59 +01:00
8f5b89f122
configure
2018-12-14 10:16:13 +01:00
07e70a9e7c
configure
2018-12-14 10:01:10 +01:00
d9fbf39038
Bug in IRPF90 when program is in a comment
2018-12-14 09:41:36 +01:00
fe33840e18
Forgot memory.irp.f
2018-12-14 09:37:28 +01:00
69c6361cd7
Fixed configure
2018-12-14 09:35:43 +01:00
5edb9bc087
Check memory in Davidson
2018-12-13 17:11:07 +01:00
c70cd43bcc
Check memory in Davidson
2018-12-13 17:05:03 +01:00
8eed3cc30f
Check memory
2018-12-13 16:54:28 +01:00
a9edb4907e
Merge branch 'master' of github.com:scemama/quantum_package
2018-12-13 10:26:08 +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
04f1389cb1
Logo
2018-12-05 09:34:55 +01:00
586a4e550f
Bibliography
2018-12-05 09:24:45 +01:00
01ae19deec
Version 2.0
2018-12-05 09:15:32 +01:00
1838a3160e
Introduced remove_duplicates again
2018-12-01 01:18:00 +01:00
ee35e7f619
Removed test
2018-12-01 00:58:34 +01:00
34ba5d4fd4
Fixed Segfault
2018-12-01 00:55:39 +01:00
b9d7611af4
Expected s2
2018-11-30 19:04:57 +01:00
21d05dc9eb
Minor change
2018-11-30 09:52:36 +01:00
e16c015b4b
Fixed tests
2018-11-29 00:13:31 +01:00
06da1680a3
Better S2 selection
2018-11-28 23:47:43 +01:00
82bcffa364
Fixed non-converging davidson
2018-11-28 22:35:00 +01:00
8ee025602e
Limit number of selected dets
2018-11-28 16:50:16 +01:00
8f294a6b80
More verbose ZMQ errors
2018-11-28 11:03:10 +01:00
b6adf449a4
gitignore
2018-11-28 09:50:39 +01:00
05aee6b8a8
Merge branch 'master' of github.com:scemama/quantum_package
2018-11-28 09:36:38 +01:00
abcf5e0c4f
Merge branch 'master' of github.com:scemama/quantum_package
2018-11-28 09:37:33 +01:00
8186c4d93f
gitignore
2018-11-28 09:37:27 +01:00
b280940974
Updated davidson
2018-11-27 14:01:06 +01:00
1f0dcab9b7
s2_eig
2018-11-27 00:17:53 +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
2929828ae3
Working on doc
2018-11-26 13:45:32 +01:00
e03930e8b6
auto_generate providers in doc
2018-11-25 14:59:02 +01:00
b8d97dc5a5
Working on doc
2018-11-23 18:01:22 +01:00
1ac2423571
Working on doc
2018-11-23 17:00:51 +01:00
bb7aa8b789
Updated doc
2018-11-23 10:19:36 +01:00
e251c2f147
Fixed SOP
2018-11-22 01:18:17 +01:00
c78fde9523
Fixed SOP
2018-11-21 23:34:17 +01:00
a77093577e
Introduced SOP-PT
2018-11-21 22:54:05 +01:00
63aa16cc53
Fixed qp_run PT2
2018-11-21 21:01:28 +01:00
ec35981925
Better det search key
2018-11-21 15:41:53 +01:00
ec5b3a6863
Accelerated remove_duplicates_in_psi_det
2018-11-21 15:06:14 +01:00
638af5195d
working on remove_duplicates
2018-11-21 14:33:43 +01:00
cb4d11e379
Trying to fix s2
2018-11-21 13:05:54 +01:00
1581ccf70a
Changed default for distributed_davidson
2018-11-21 12:58:20 +01:00
