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mirror of https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local synced 2024-11-09 07:33:45 +01:00
Commit Graph

23 Commits

Author SHA1 Message Date
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
284c697fab Fix #8 Same coef in L for S and P issue 2015-03-10 09:03:22 +01:00
Thomas Applencourt
1729a48591 Add rought estimation of number of basis 2015-02-27 11:52:25 +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
26ea3373b6 Corrects issue #6 2015-01-15 23:19:40 +01:00
4caf917c36 Simplified try/except with docopt 2015-01-12 12:22:18 +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
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
426f847bf3 New Working db 2014-12-11 10:30:40 +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
2e3c5bac09 Add setup.py 2014-11-19 17:14:37 +01:00
Thomas Applencourt
17f3b0b500 Gestion of duplicate Name and Error when dowload 2014-11-19 11:47:55 +01:00
b6a02bcd20 Changed options 2014-11-12 15:35:31 +01:00
Thomas Applencourt
53aaf0cb71 Version 0.1 2014-11-12 14:30:26 +01:00