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mirror of https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local synced 2024-10-31 19:23:42 +01:00
Commit Graph

91 Commits

Author SHA1 Message Date
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
Thomas Applencourt
2245fc2a0f Doc 2015-03-14 23:05:00 +01:00
Thomas Applencourt
f5464a0f25 pep8 2015-03-12 14:30:43 +01:00
Thomas Applencourt
762eeb521e Add standar list_basis format aka - 'name' (mo) || des 2015-03-12 14:29:31 +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
532621736c Typo 2015-03-11 10:36:05 +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
ad2a00cfb9 Example of use 2015-01-20 14:24:44 +01:00
Thomas Applencourt
7c6812f258 New design for basis set 2015-01-20 14:20:06 +01:00
Thomas Applencourt
d9fdab2469 Beter ergonomy 2015-01-16 16:51:56 +01:00
Thomas Applencourt
dc52d30fac Check db in many way 2015-01-16 09:38:12 +01:00
Thomas Applencourt
be9c65f77d Merge pull request #7 from scemama/master
Correction to issue #6
2015-01-16 08:23:15 +01:00
26ea3373b6 Corrects issue #6 2015-01-15 23:19:40 +01:00
Anthony Scemama
13b8c56766 Merge pull request #1 from TApplencourt/master
Merge
2015-01-15 22:56:23 +01:00
Thomas Applencourt
680a26e575 Update README.md 2015-01-13 10:09:57 +01:00
Thomas Applencourt
502d3dd77e Update README.md 2015-01-13 10:07:13 +01:00
Thomas Applencourt
d9aa10f258 Update README.md 2015-01-13 10:01:33 +01:00
Thomas Applencourt
ed3765d4b0 Update README.md 2015-01-12 20:52:01 +01:00
Thomas Applencourt
845d9d6f6c Update README.md
Gif !!!
2015-01-12 16:01:52 +01:00