LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-26 14:23:43 +01:00
Code Issues Releases Wiki Activity
2,442 Commits 6 Branches 5 Tags 93 MiB
c45c393983
Commit Graph

2442 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
Anthony Scemama
270f81e5f1 Merge pull request #16 from LCPQ/master 
merge master lcpq repo
 2015-07-01 19:16:42 +02:00
Anthony Scemama
65400fc876 Merge pull request #86 from TApplencourt/master 
Corect cleaning module
 2015-07-01 19:15:31 +02:00
Anthony Scemama
7dcc82c223 Merge branch 'master' of github.com:scemama/quantum_package 2015-06-30 10:46:53 +02:00
Anthony Scemama
b3996d7b4d Minor changes 2015-06-30 10:46:50 +02:00
Anthony Scemama
5d32549325 Merge pull request #15 from LCPQ/master 
Merge with Manu
 2015-06-30 10:44:43 +02:00
Thomas Applencourt
9a1f83d1b8 Simplify qp_create_ninja and beter debug in module_handler 2015-06-30 10:34:28 +02:00
Thomas Applencourt
22c5bea198 Fix cleaning module bug 2015-06-30 10:10:38 +02:00
Thomas Applencourt
9b100effcd Merge pull request #22 from LCPQ/master 
Merge with manu
 2015-06-30 10:00:31 +02:00
Thomas Applencourt
772ee63e6f Merge pull request #85 from eginer/master 
Fixed some bugs
Well Play @eginer  !
 2015-06-29 12:26:28 +02:00
Manu
65466718b0 Fixed bug in NEEDED_... Molden 2015-06-29 11:45:54 +02:00
Emmanuel Giner
b2617ea7fd Merge pull request #1 from LCPQ/master 
Update before merge
 2015-06-29 11:19:39 +02:00
Manu
e89191d815 pouet 2015-06-29 11:15:47 +02:00
Manu
89f5d5db44 fixed bug in generate_h_apply.py for the select_max(i_generators) 2015-06-29 11:13:00 +02:00
Manu
ee81a80368 Beginning the merge with qp old 2015-06-29 10:35:29 +02:00
Thomas Applencourt
e883bae24e Merge pull request #84 from TApplencourt/master 
Remove last shell script and update .gitignore
 2015-06-25 18:39:04 +02:00
Thomas Applencourt
39aca82195 Modify gitignore 2015-06-25 16:52:08 +02:00
Thomas Applencourt
84178ec68c Maj doc for CID 2015-06-25 10:34:53 +02:00
Thomas Applencourt
bc6784c92a Orthograph in qp_install 2015-06-25 10:22:19 +02:00
Thomas Applencourt
ff8746c269 Fix bug with 2 provider for mo_label 2015-06-25 10:20:36 +02:00
Thomas Applencourt
fb1114b84d Fix bug for character*(68) 2015-06-24 17:23:49 +02:00
Thomas Applencourt
8b52142e91 Merge pull request #83 from TApplencourt/master 
Install sv7 clean
 2015-06-24 13:39:30 +02:00
Thomas Applencourt
17526b3d53 Fix tag in readme 2015-06-24 12:25:19 +02:00
Thomas Applencourt
5b708a5225 Update install irp 2015-06-24 11:58:21 +02:00
Thomas Applencourt
6cf02c1616 Cleaning qp_ninja 2015-06-24 11:38:33 +02:00
Thomas Applencourt
95c7861cbc Fix #82 2015-06-24 11:34:03 +02:00
Thomas Applencourt
b815828f38 Merge 2015-06-24 10:52:32 +02:00
Thomas Applencourt
4205e42820 Fix maj tree 2015-06-24 10:51:49 +02:00
Thomas Applencourt
90bec251cb Rename module AOs MOs into {}_Basis 2015-06-24 10:32:12 +02:00
Thomas Applencourt
2c5773dcf2 Merge pull request #80 from TApplencourt/master 
Can install on sv7
 2015-06-24 09:38:39 +02:00
Thomas Applencourt
7660b955e9 Restor Full_CI tree 2015-06-24 09:37:38 +02:00
Thomas Applencourt
ac37c2dab8 Workaround for IRP bug 2015-06-24 09:02:22 +02:00
Thomas Applencourt
82d74710bd Cleaning module_handler 2015-06-23 18:46:09 +02:00
Thomas Applencourt
8accde8b19 Cleaning module_handler 2015-06-23 18:43:56 +02:00
Thomas Applencourt
9dc586364d Remove file 2015-06-23 18:00:03 +02:00
Thomas Applencourt
aeac23b6f4 Bash to call irpf90 -v 2015-06-23 16:04:37 +02:00
Thomas Applencourt
c85a288605 Working 2015-06-23 16:01:44 +02:00
Thomas Applencourt
6d4c22a2b0 check irp version... 2015-06-23 15:23:45 +02:00
Thomas Applencourt
b3676c43d0 OK 2015-06-23 14:19:54 +02:00
Thomas Applencourt
45054db18e Remove ezfio_config 2015-06-23 14:07:03 +02:00
Thomas Applencourt
a0407bf89f And remove ancestor 2015-06-23 10:04:59 +02:00
Thomas Applencourt
1b53c55a1c Merge pull request #21 from LCPQ/master 
Cleaning
 2015-06-22 11:35:54 +02:00
Thomas Applencourt
76823bf788 Merge pull request #79 from scemama/master 
qp_install cleaning
 2015-06-22 11:20:10 +02:00
Anthony Scemama
0cae555dc1 Cleaned aux_basis bug 2015-06-22 10:44:18 +02:00
Anthony Scemama
9d3d9f45b9 qp_install uninstall 2015-06-22 10:37:17 +02:00
Anthony Scemama
b0515ac93e qp_root tmp directory 2015-06-22 10:22:00 +02:00
Anthony Scemama
8d5cb6dcad Error message 2015-06-22 10:04:22 +02:00
Anthony Scemama
01aeaffaf1 Merge branch 'master' of github.com:scemama/quantum_package 
Conflicts:
	scripts/compilation/qp_create_ninja.py
 2015-06-22 09:43:48 +02:00
Anthony Scemama
50efbb349f Reduce stack size 2015-06-22 09:41:31 +02:00
Anthony Scemama
cc1d5140dd Merge pull request #14 from LCPQ/master 
Merge qp_install
 2015-06-22 09:41:11 +02:00
Anthony Scemama
9548cf14d4 Work on QMC=Chem interface 2015-06-21 23:08:18 +02:00