LCPQ/EMSL_Basis_Set_Exchange_Local
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121 Commits 2 Branches 1 Tag 40 MiB
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121 Commits

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Author SHA1 Message Date
TApplencourt
f121c51b14 Add dump, remove db 2016-01-15 10:09:24 +01:00
Thomas Applencourt
e8609fbd6a Add all the transition metal 2015-07-24 10:34:30 +02:00
Thomas Applencourt
f209aa9fc0 Add CU 2015-07-24 10:15:27 +02:00
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
c9cc04340a Now pseudo is in a gamess format 2015-04-10 15:50:44 +02:00
Thomas Applencourt
1601d1905b Merge branch 'master' of github.com:TApplencourt/EMSL_Basis_Set_Exchange_Local 2015-04-10 14:48:31 +02:00
Thomas Applencourt
27ec49df01 Now pseudo is in a gamess format 2015-04-10 14:48:22 +02:00
Thomas Applencourt
4b335fbd08 Update gamess.py for python 2.6 format 2015-03-27 20:04:45 +01:00
Thomas Applencourt
2ee9982571 Merge branch 'master' of github.com:TApplencourt/EMSL_Basis_Set_Exchange_Local 2015-03-26 19:37:39 +01:00
Thomas Applencourt
08220ea2f5 Finish python 2.6 support 2015-03-26 19:37:30 +01:00
Thomas Applencourt
a6e969e446 Finish python 2.6 support 2015-03-26 19:36:52 +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
5623eb94b0 Fix some compatibily issue 2015-03-24 13:43:51 +01:00
Thomas Applencourt
2848bb22e0 Add cpdz 2015-03-23 19:35:36 +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
46c1c46691 Docopt indent 2015-03-18 13:32:13 +01:00
Thomas Applencourt
a88ec584d8 Good default path 2015-03-18 13:30:28 +01:00
Thomas Applencourt
bf32b939f4 maj README.md 2015-03-18 13:27:09 +01:00
Thomas Applencourt
cfb4759273 Doc 2015-03-17 18:03:03 +01:00
Thomas Applencourt
6d84205ef2 Merge branch 'master' of github.com:TApplencourt/EMSL_Basis_Set_Exchange_Local 2015-03-17 17:32:45 +01:00
Thomas Applencourt
1ba363922b Update README.md 2015-03-17 17:43:54 +01:00
Thomas Applencourt
7d146f0e8a Adding parser... 2015-03-17 17:32:37 +01:00
Thomas Applencourt
d1f0515ebb Beter readme 2015-03-17 17:28:31 +01:00
Thomas Applencourt
789c8d1039 New name format for db 2015-03-17 16:11:59 +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