160 Commits

Author	SHA1	Message	Date
Thomas Applencourt	5962aff7ee	mend ... Beter automisation for put_pseudo_in_ezfio.py	2015-04-10 16:51:46 +02:00
Thomas Applencourt	409660b0c6	mend ... Beter automisation for put_pseudo_in_ezfio.py	2015-04-10 16:20:28 +02:00
Thomas Applencourt	96fed344ef	Beter automisation for put_pseudo_in_ezfio.py	2015-04-10 16:08:06 +02:00
Thomas Applencourt	c1d69942c0	working bug ugly pot_ao_ints	2015-04-10 16:02:21 +02:00
Thomas Applencourt	0ebbe6f820	Working put_pseudo_in_ezfio	2015-04-10 14:43:03 +02:00
Thomas Applencourt	1cb79a58a4	Realy ugly (need to use create_ez and set alpha and beta), but working	2015-04-10 09:43:28 +02:00
Thomas Applencourt	64ea60c727	Working Local	2015-04-07 16:59:42 +02:00
Thomas Applencourt	37e049ea1a	Add ezfio support	2015-04-03 18:44:08 +02:00
Thomas Applencourt	e5c2d5ee65	add michel routine	2015-04-03 13:34:27 +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
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