164 Commits

Author	SHA1	Message	Date
Thomas Applencourt	323da5e449	Get IRP from LCPQ	2015-04-13 13:21:58 +02:00
Thomas Applencourt	e740bfa8bc	Fixing .gitignore	2015-04-13 13:19:54 +02:00
Thomas Applencourt	5947026af0	Fix update_README.py	2015-04-13 10:55:48 +02:00
Thomas Applencourt	4cd77e1ec8	HOT FIX for the bug	2015-04-13 10:23:03 +02:00
Thomas Applencourt	92ce14a9b0	true -> True for the convention	2015-04-13 09:51:36 +02:00
Thomas Applencourt	db30bb8ec4	ezfio_v1_to_v2.py	2015-04-13 09:41:33 +02:00
Anthony Scemama	7d7626df53	Cleaning	2015-04-10 19:32:35 +02:00
Thomas Applencourt	6958490a02	Merge	2015-04-10 18:10:03 +02:00
Thomas Applencourt	1abca0aa68	Trying to merge	2015-04-10 18:05:47 +02:00
Anthony Scemama	102bbb0b4f	Lots of minor fixes	2015-04-09 21:46:28 +02:00
Anthony Scemama	dcd9310033	Solved problem with lowercases	2015-04-07 10:50:37 +02:00
Anthony Scemama	9b2324ae51	Solved problem with lowercases	2015-04-07 10:17:38 +02:00
Anthony Scemama	fe3c2bb875	Minor changes	2015-04-03 14:26:14 +02:00
Thomas Applencourt	2a58db3f77	Fix conflicts	2015-04-02 15:03:30 +02:00
Thomas Applencourt	11c0013992	Autobuild qp_edit.ml	2015-04-02 14:46:24 +02:00
Anthony Scemama	2204bc4aba	Corrected CAS-SD bug	2015-04-02 11:40:16 +02:00
Thomas Applencourt	295579b7d9	Add docopt for a beter ei_handler.py cli	2015-04-02 10:28:44 +02:00
Thomas Applencourt	88db8c9ae6	Add new type Disk_access (Read Write None)	2015-04-01 14:14:01 +02:00
Thomas Applencourt	ba805c3d8e	'=' is not alowed in EZFIO.cfg. Ocaml bug	2015-03-31 11:41:07 +02:00
Thomas Applencourt	2c0480fcd8	Ocaml generator need l_ezfio_name and not l_provider	2015-03-31 11:14:45 +02:00
Thomas Applencourt	0a8d393dbc	BiInt => Bielec_integrals	2015-03-31 10:51:11 +02:00
Thomas Applencourt	ac7490635a	Add EZFIO.cfg to ezfio_generate_ocaml	2015-03-30 17:36:39 +02:00
Thomas Applencourt	4c3803f383	Add mo_guess into EZFIO.cfg	2015-03-30 16:50:27 +02:00
Thomas Applencourt	96d69921ff	Beter doc for ei_handler	2015-03-30 14:56:00 +02:00
Thomas Applencourt	580d2a26df	Merge branch 'master' of github.com:TApplencourt/quantum_package	2015-03-30 11:59:36 +02:00
Thomas Applencourt	ed0aaefbea	Merge pull request #3 from LCPQ/master ... Merge	2015-03-30 12:13:02 +02:00
Thomas Applencourt	757b785f30	Fix unit_test	2015-03-30 11:47:56 +02:00
Thomas Applencourt	d458696fcb	Add convert_ezfio.sh	2015-03-30 11:21:34 +02:00
Thomas Applencourt	53f473cfae	Add EZFIO.cfg to Hartree_fock	2015-03-30 11:17:09 +02:00
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
Anthony Scemama	6e4523524b	Fixed IRPF90 environment variable	2015-03-27 09:45:37 +01:00
Anthony Scemama	056675fdf3	Fixed executables list in data	2015-03-26 23:53:33 +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