70 Commits

Author	SHA1	Message	Date
TApplencourt	f121c51b14	Add dump, remove db	2016-01-15 10:09:24 +01:00
Thomas Applencourt	35ac8bcdb6	Delete a ' in cond_sql_or doc	2015-04-29 18:18:28 +02:00
Thomas Applencourt	2027cabe98	Add os.path.join when needed thx to @berguis	2015-04-29 17:43:56 +02:00
Thomas Applencourt	4b335fbd08	Update gamess.py for python 2.6 format	2015-03-27 20:04:45 +01:00
Thomas Applencourt	08220ea2f5	Finish python 2.6 support	2015-03-26 19:37:30 +01:00
Thomas Applencourt	f1ca1c2dfb	Add ordered_dict recipe for python 2.6 support	2015-03-26 19:32:26 +01:00
Thomas Applencourt	a313b3e243	Case insensitif for get_basis_data	2015-03-25 19:57:52 +01:00
Thomas Applencourt	ce66ab2a93	Last line	2015-03-25 16:07:06 +01:00
Thomas Applencourt	0ef6afb2a6	Fix number ele	2015-03-25 16:03:57 +01:00
Thomas Applencourt	b7b1436067	Typo	2015-03-24 13:59:59 +01:00
Thomas Applencourt	3735ff8199	Make a warning	2015-03-24 13:56:46 +01:00
Thomas Applencourt	7ce8bfcbca	Delete check_validation	2015-03-23 15:37:55 +01:00
Thomas Applencourt	4660f56711	Remove main in EMSL_LOCAL	2015-03-23 15:24:35 +01:00
Thomas Applencourt	db5695b4bf	Static method from list_format	2015-03-23 15:12:23 +01:00
Thomas Applencourt	9a70c61df8	abspoath for EMSL_DUMP	2015-03-23 15:05:24 +01:00
Thomas Applencourt	ba894264d4	Minor doc	2015-03-23 14:56:12 +01:00
Thomas Applencourt	0e7af4546e	Add db/Pseudo for Burkatzki, Filippi and Dolg data	2015-03-23 10:49:09 +01:00
Thomas Applencourt	85590ee477	Fix ~ in db path	2015-03-18 15:29:03 +01:00
Thomas Applencourt	cf6314f405	Debug set to false	2015-03-18 13:33:54 +01:00
Thomas Applencourt	cfb4759273	Doc	2015-03-17 18:03:03 +01:00
Thomas Applencourt	7d146f0e8a	Adding parser...	2015-03-17 17:32:37 +01:00
Thomas Applencourt	496ef739b3	Little optimisation	2015-03-17 16:11:01 +01:00
Thomas Applencourt	baebe0de19	Change organisation	2015-03-17 15:39:51 +01:00
Thomas Applencourt	0af5cb6fa1	Add gaussian 94 support	2015-03-17 15:03:38 +01:00
Thomas Applencourt	68d5349857	Treat L	2015-03-17 14:31:40 +01:00
Thomas Applencourt	2c6a77cbf8	Add check_validity.py	2015-03-17 14:30:19 +01:00
Thomas Applencourt	29f7adaa3f	Add dict for testing	2015-03-16 19:24:39 +01:00
Thomas Applencourt	ec0fc43bf8	Add format in db	2015-03-16 19:10:55 +01:00
Thomas Applencourt	84a7bc70f7	Add format	2015-03-16 17:59:54 +01:00
Thomas Applencourt	da966e6c3c	Add format	2015-03-16 16:54:00 +01:00
Thomas Applencourt	a7dba23654	pep 8	2015-03-16 15:48:02 +01:00
Thomas Applencourt	a773c4ed06	Need format un get_basis_data now. For test ! Need cleaning.	2015-03-16 15:46:27 +01:00
Thomas Applencourt	b6503406f8	Debug / Typo / Split parser in new parser.py	2015-03-16 14:35:25 +01:00
Thomas Applencourt	4f8c21368e	pep 8	2015-03-16 09:22:15 +01:00
Thomas Applencourt	2245fc2a0f	Doc	2015-03-14 23:05:00 +01:00
Thomas Applencourt	4ec899d1f1	Fix () in filter for list_basis	2015-03-12 14:28:02 +01:00
Thomas Applencourt	d84ff1e538	Consitency for the naming convention	2015-03-12 14:16:49 +01:00
Thomas Applencourt	a8c430d669	Add --check for checking the output	2015-03-12 14:04:42 +01:00
Thomas Applencourt	18bc6bf347	Cleaning, Pep 8	2015-03-12 10:50:42 +01:00
Thomas Applencourt	5c2e20af96	Fix string_to_nb_mo	2015-03-12 09:53:52 +01:00
Thomas Applencourt	b5471ae36d	Remove L traitement	2015-03-12 09:49:06 +01:00
Thomas Applencourt	0267d41e4f	pep8	2015-03-11 10:37:15 +01:00
Thomas Applencourt	8a756a465a	Topologie, Doc, and glob	2015-03-11 10:32:44 +01:00
Thomas Applencourt	70553f1779	Suport of --average_number_mo	2015-03-10 19:30:11 +01:00
Thomas Applencourt	57c4ac024d	No debug print...	2015-03-10 09:09:11 +01:00
Thomas Applencourt	284c697fab	Fix #8 Same coef in L for S and P issue	2015-03-10 09:03:22 +01:00
Thomas Applencourt	05553ec132	And number of line	2015-02-27 14:32:09 +01:00
Thomas Applencourt	1729a48591	Add rought estimation of number of basis	2015-02-27 11:52:25 +01:00
Thomas Applencourt	377297deb7	try except else	2015-01-26 09:00:53 +01:00
Thomas Applencourt	7c6812f258	New design for basis set	2015-01-20 14:20:06 +01:00