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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 21:03:56 +01:00
Commit Graph

133 Commits

Author SHA1 Message Date
Thomas Applencourt
6bdbe6a78c Cleaning ei_handler.py 2015-03-30 09:45:00 +02:00
Thomas Applencourt
d76f3683e1 Fixed ocaml generator 2015-03-27 18:15:23 +01:00
Thomas Applencourt
ba190353e8 ei_handler now handle ezfio_default 2015-03-27 17:25:57 +01:00
Thomas Applencourt
b281ab1248 Input need a default, not output ! 2015-03-27 16:56:35 +01:00
Thomas Applencourt
fe93782666 ei_handler write Input_full_ci.ml 2015-03-27 16:12:47 +01:00
Thomas Applencourt
5845768b31 Cleaning ezfio_generate_ocaml 2015-03-27 11:20:22 +01:00
Thomas Applencourt
7db2751cdb Add directory for ezfio_interface, first apparition of ezfio_generate_ocaml 2015-03-27 10:44:39 +01:00
Thomas Applencourt
04514b5b4f First try for read snipet 2015-03-26 22:07:44 +01:00
Thomas Applencourt
55580d8eb6 Doc in ezfio_interace.py 2015-03-26 21:10:09 +01:00
Thomas Applencourt
b2f3e32e3c Behing AGILE : Remove a non using opt 2015-03-26 20:45:51 +01:00
Thomas Applencourt
9d27774df1 Cleaning of ezfio_generate_provider.py 2015-03-26 20:26:20 +01:00
Thomas Applencourt
3c368023e9 Modif ezfio_default for reflection the new change in default. Add ezfio_generate_provider who is the new version of the program 2015-03-26 20:04:05 +01:00
Thomas Applencourt
7e1c45bedd Now ezfio_interface.py work in Python 2.6 2015-03-26 19:27:46 +01:00
Thomas Applencourt
1a2a61edbc Spaces 2015-03-26 17:04:57 +01:00
Thomas Applencourt
91ac5cc2a8 Add pickle to ezfio_interface.py 2015-03-26 14:50:19 +01:00
Thomas Applencourt
69490976fd Doc and typo 2015-03-26 14:35:09 +01:00
Thomas Applencourt
8ffdd3bc4f provider.irp.f90 only read value in ezfio. Is value is not set, just exit 2015-03-26 14:28:32 +01:00
Thomas Applencourt
22bae15794 PEP 8 in ezfio_with_default and typo 2015-03-26 12:52:07 +01:00
Thomas Applencourt
246cc66936 Typo and remove print 2015-03-26 12:27:53 +01:00
Thomas Applencourt
01a7a9c345 Cleaning, Need to add EZFIO creation support 2015-03-26 12:02:58 +01:00
Thomas Applencourt
83de660f9a Merge EZFIO.cfg with master 2015-03-26 10:12:35 +01:00
Thomas Applencourt
cd518019ab Amazing fancy ezfio_interface_config 2015-03-26 10:01:02 +01:00
Thomas Applencourt
d3d2430c74 Create SIZE in ezfio_interface 2015-03-26 09:24:58 +01:00
Thomas Applencourt
a7da480d66 Cleanning ezfio_interface.py and SIZE keyword support 2015-03-26 09:10:28 +01:00
abff0f0c44 Fixed static build with gfortran 2015-03-26 02:16:12 +01:00
a500848a8b Improved Ocaml makefile 2015-03-26 01:35:50 +01:00
c7765043fe Improved setup 2015-03-26 01:17:37 +01:00
951538a01d Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
	scripts/ezfio_interface.py
	scripts/install_ocaml.sh
2015-03-26 01:02:12 +01:00
6b2496d0ed Lots of cleaning in scripts and Makefiles 2015-03-26 00:33:45 +01:00
Manu
72eb7905bb add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it 2015-03-25 22:41:49 +01:00
Thomas Applencourt
a92d8fe9b9 Fix a.out (it was in install_zlib.sh) 2015-03-25 17:03:28 +01:00
Thomas Applencourt
00aa5b3cf5 Remove opam_installer.sh after installing 2015-03-25 16:28:37 +01:00
Thomas Applencourt
7332f5c655 INPORTANT
Add interface : output or interface : input in EZFIO.cfg
Update INSTALL.md
Clean ezfio_interface.py
2015-03-25 15:27:35 +01:00
Manu
07f47915e8 Merge branch 'master' of https://github.com/LCPQ/quantum_package 2015-03-25 12:10:50 +01:00
Manu
29143cbe0a Fixed bugs of DDCI 2015-03-25 12:06:50 +01:00
c8258a48bd Upgrade irpf90 2015-03-25 11:42:15 +01:00
a6367d4b57 Introduce ezfio_interface.py and EZFIO.cfg in Full_CI 2015-03-24 19:52:01 +01:00
c073338486 Changed Ocaml Installer 2015-03-24 17:08:41 +01:00
59045f3f73 Merge branch 'master' of github.com:LCPQ/quantum_package 2015-03-20 11:35:45 +01:00
a094629601 Added Huckel guess and fixed compatibility with new EMSL 2015-03-20 11:34:24 +01:00
Manu
3f001ce4cf corrected DDCI 2015-03-20 10:58:24 +01:00
5c957cf1f2 Merged eginer-master 2015-03-19 21:14:52 +01:00
6c7d94f403 Modification for new EMSL API (>=0.8.1) 2015-03-18 15:17:50 +01:00
Manu
f5315414b0 Merge branch 'master' of https://github.com/LCPQ/quantum_package 2015-03-18 11:35:39 +01:00
Manu
6a6c197b9a updated NEEDED_MODULES in src repository 2015-03-18 11:35:16 +01:00
3515cf953b Better estimated PT2 2015-03-16 18:30:38 +01:00
3529950720 qp_set_frozen_core.py accepts 0 core MOs 2015-02-23 14:26:07 +01:00
acbe7599ba Removed useless SOFT_TOUCH 2015-01-29 21:31:51 +01:00
62bdc4948a Added qp_set_frozen_core.py 2015-01-23 17:32:31 +01:00
42dacb1405 Removed input_cis.ml 2015-01-19 16:41:21 +01:00