LCPQ/EMSL_Basis_Set_Exchange_Local
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Author SHA1 Message Date
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
Anthony Scemama
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
Thomas Applencourt
50216ccaf2 Reput pip install request 2015-01-12 14:22:13 +01:00
Thomas Applencourt
038b89645d Merge pull request #5 from scemama/master 
Simplified try/except with docopt
 2015-01-12 14:21:39 +01:00
Anthony Scemama
4caf917c36 Simplified try/except with docopt 2015-01-12 12:22:18 +01:00
Thomas Applencourt
edca17607b Add elets_abrev 2015-01-09 17:29:59 +01:00
Thomas Applencourt
80c69ae88a New db working 2015-01-09 16:32:40 +01:00
Thomas Applencourt
cf1e3768d7 New db 2015-01-09 15:44:03 +01:00
Thomas Applencourt
5314b7b204 Bug cause by a = b = [] 2015-01-09 14:26:54 +01:00
Thomas Applencourt
01d5928155 Working (maybe) L convertion 2015-01-09 14:01:27 +01:00
Thomas Applencourt
45e0dfb854 Add new without --with_L 2015-01-09 13:17:37 +01:00
Thomas Applencourt
a14d7ffba9 Add Save option 2015-01-08 17:07:53 +01:00
Thomas Applencourt
9abbc80ef0 Minor bug 2015-01-08 16:58:57 +01:00
Thomas Applencourt
44bf2f0384 Clean up and save option 2015-01-08 16:12:15 +01:00
Thomas Applencourt
d66bedc716 Merge branch 'master' of github.com:TApplencourt/EMSL_Basis_Set_Exchange_Local 2014-12-11 10:30:54 +01:00
Thomas Applencourt
426f847bf3 New Working db 2014-12-11 10:30:40 +01:00
Thomas Applencourt
3acceb2639 Merge pull request #2 from gitter-badger/gitter-badge 
Add a Gitter chat badge to README.md
 2014-12-04 15:07:50 +01:00
The Gitter Badger
0b1235b314 Added Gitter badge 2014-12-04 14:07:19 +00:00
Thomas Applencourt
361def234e Merge branch 'master' of github.com:TApplencourt/EMSL_Basis_Set_Exchange_Local 2014-11-24 12:22:43 +01:00
Thomas Applencourt
cf5ffd34ee List basis give now the description 2014-11-24 12:22:31 +01:00
Applencourt
f1b55eacee Update README.md 2014-11-20 16:31:26 +01:00
Thomas Applencourt
45a26ba7e1 Add the gaussian uk contracted databaset 2014-11-20 15:34:46 +01:00
Thomas Applencourt
4cc365d22f Add support of list_basis_available for a set of element 2014-11-20 15:33:26 +01:00
Thomas Applencourt
8aa5904ada Merge branch 'master' of github.com:TApplencourt/EMSL_Basis_Set_Exchange_Local 2014-11-20 11:33:06 +01:00
Thomas Applencourt
b96642a8d9 add durty but working autocompletion 2014-11-20 11:33:00 +01:00
Applencourt
edc3f063ea Update README.md 2014-11-19 17:31:00 +01:00
Thomas Applencourt
2e3c5bac09 Add setup.py 2014-11-19 17:14:37 +01:00
Thomas Applencourt
6048e9a4a5 Merge branch 'master' of github.com:TApplencourt/EMSL_Basis_Set_Exchange_Local 2014-11-19 11:48:05 +01:00
Thomas Applencourt
17f3b0b500 Gestion of duplicate Name and Error when dowload 2014-11-19 11:47:55 +01:00
TApplencourt
1b7d24b675 Update README.md 2014-11-12 18:34:25 +01:00
TApplencourt
9a91ce7f4d Update README.md 2014-11-12 18:28:38 +01:00
Thomas Applencourt
86b8faabe7 Merge branch 'master' of github.com:TApplencourt/EMSL_Basis_Set_Exchange_Local 2014-11-12 18:12:13 +01:00
Thomas Applencourt
6347860b10 PEP 8 format 2014-11-12 18:12:07 +01:00
TApplencourt
602cb62816 Update README.md 2014-11-12 17:41:50 +01:00
TApplencourt
6e84b1c9bc Update README.md 2014-11-12 17:41:20 +01:00