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mirror of https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local synced 2024-06-01 10:55:24 +02:00
Commit Graph

45 Commits

Author SHA1 Message Date
TApplencourt
f121c51b14 Add dump, remove db 2016-01-15 10:09:24 +01:00
Thomas Applencourt
2027cabe98 Add os.path.join when needed thx to @berguis 2015-04-29 17:43:56 +02:00
Thomas Applencourt
08220ea2f5 Finish python 2.6 support 2015-03-26 19:37:30 +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
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
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
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
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
da966e6c3c Add format 2015-03-16 16:54:00 +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
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
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
b5471ae36d Remove L traitement 2015-03-12 09:49:06 +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
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