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Author	SHA1	Message	Date
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	c484b9cf93	Set parameter in unit_test.py	2015-03-30 11:57:42 +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	1cb8a7bdd9	Remove	2015-03-30 10:48:52 +02:00
Thomas Applencourt	94b0209b01	I guess with Input_full_ci is beter...	2015-03-30 10:38:13 +02:00
Thomas Applencourt	125e7d4c8f	Add doc and global varialbe in unit_test	2015-03-30 10:37:11 +02:00
Thomas Applencourt	aa7bfdc46d	Beter unit test	2015-03-30 10:15:35 +02:00
Thomas Applencourt	6bdbe6a78c	Cleaning ei_handler.py	2015-03-30 09:45:00 +02:00
Thomas Applencourt	d9e6c9f708	First try of unit test	2015-03-27 19:04:08 +01:00
Thomas Applencourt	d76f3683e1	Fixed ocaml generator	2015-03-27 18:15:23 +01:00
Anthony Scemama	e7f0704365	Merge pull request #44 from scemama/master ... Fix IRPF90 variable	2015-03-27 18:14:15 +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	5f84af566c	Fix veryclean in QPROOT	2015-03-27 16:16:28 +01:00
Thomas Applencourt	fe93782666	ei_handler write Input_full_ci.ml	2015-03-27 16:12:47 +01:00
Anthony Scemama	3284b9d645	Added spindeterminants EZFIO routines	2015-03-27 13:38:44 +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	71c7f14cbb	Merge pull request #43 from scemama/master ... Building corrected	2015-03-27 09:34:49 +01:00
Anthony Scemama	8bafaeb60f	Corrected 929420c71f	2015-03-27 09:06:50 +01:00
Anthony Scemama	929420c71f	Corrected #33	2015-03-27 08:43:11 +01:00
Anthony Scemama	aa40caf9c5	Merge pull request #42 from scemama/master ... Corrected Segfault with ifort	2015-03-27 00:02:52 +01:00
Anthony Scemama	7679af0061	Improved Hartree-Fock convergence	2015-03-26 23:57:17 +01:00
Anthony Scemama	056675fdf3	Fixed executables list in data	2015-03-26 23:53:33 +01:00
Anthony Scemama	ad3a1792a5	Corrected SegFault with ifort	2015-03-26 23:38:40 +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	e620921ba0	Add *.mod and *.p in gitignore	2015-03-26 20:34:02 +01:00
Thomas Applencourt	f55e5cf88f	with the default_file is beter	2015-03-26 20:32:59 +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	b72f6a813c	Add python 2.6 in travis	2015-03-26 19:04:19 +01:00
Thomas Applencourt	94e06e2a5b	Ocaml default on multiple files	2015-03-26 18:24:40 +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