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mirror of https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local synced 2024-07-27 13:17:34 +02:00
Commit Graph

122 Commits

Author SHA1 Message Date
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
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
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