LCPQ/EMSL_Basis_Set_Exchange_Local
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58 Commits 2 Branches 1 Tag 40 MiB
57c4ac024d
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26 Commits

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
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
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
44bf2f0384 Clean up and save option 2015-01-08 16:12:15 +01:00
Thomas Applencourt
cf5ffd34ee List basis give now the description 2014-11-24 12:22:31 +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
17f3b0b500 Gestion of duplicate Name and Error when dowload 2014-11-19 11:47:55 +01:00
Thomas Applencourt
6347860b10 PEP 8 format 2014-11-12 18:12:07 +01:00
Anthony Scemama
196515591e Parallel 2014-11-12 16:29:11 +01:00
Anthony Scemama
b6a02bcd20 Changed options 2014-11-12 15:35:31 +01:00
Anthony Scemama
581677574f COLLATE in sqlite3 2014-11-12 15:34:43 +01:00
Thomas Applencourt
53aaf0cb71 Version 0.1 2014-11-12 14:30:26 +01:00