LCPQ/EMSL_Basis_Set_Exchange_Local
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133 Commits 2 Branches 1 Tag 40 MiB
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133 Commits

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Author SHA1 Message Date
Anthony Scemama
e6528bd5dd Python -> Python2 2018-07-27 15:14:58 +02:00
Anthony Scemama
2c176d1053 Tabs -> spaces 2018-07-27 15:08:50 +02:00
Thomas Applencourt
5333a476b4 Merge pull request #10 from TApplencourt/master 
Support dump db
 2016-01-15 16:34:28 +01:00
TApplencourt
d9ff8fae10 Remove the db 2016-01-15 10:15:45 +01:00
TApplencourt
f121c51b14 Add dump, remove db 2016-01-15 10:09:24 +01:00
Thomas Applencourt
5128ccc58a Merge pull request #9 from TApplencourt/master 
Add all the transition metal
 2015-07-24 10:35:44 +02:00
Thomas Applencourt
e8609fbd6a Add all the transition metal 2015-07-24 10:34:30 +02:00
Thomas Applencourt
d174dedff4 Merge pull request #8 from TApplencourt/master 
Add CU
 2015-07-24 10:17:10 +02:00
Thomas Applencourt
f209aa9fc0 Add CU 2015-07-24 10:15:27 +02:00
Thomas Applencourt
fe1333152b Merge pull request #7 from TApplencourt/master 
Add Pseudo
 2015-05-02 15:06:15 +02:00
Thomas Applencourt
35ac8bcdb6 Delete a ' in cond_sql_or doc 2015-04-29 18:18:28 +02:00
Thomas Applencourt
2027cabe98 Add os.path.join when needed thx to @berguis 2015-04-29 17:43:56 +02:00
Thomas Applencourt
c9cc04340a Now pseudo is in a gamess format 2015-04-10 15:50:44 +02:00
Thomas Applencourt
1601d1905b Merge branch 'master' of github.com:TApplencourt/EMSL_Basis_Set_Exchange_Local 2015-04-10 14:48:31 +02:00
Thomas Applencourt
27ec49df01 Now pseudo is in a gamess format 2015-04-10 14:48:22 +02:00
Anthony Scemama
829678546c Merge pull request #6 from TApplencourt/master 
Update gamess.py for python 2.6 format
 2015-03-27 23:55:24 +01:00
Thomas Applencourt
4b335fbd08 Update gamess.py for python 2.6 format 2015-03-27 20:04:45 +01:00
Anthony Scemama
be4496df91 Merge pull request #5 from TApplencourt/master 
Add Support of python 2.6...
 2015-03-26 23:14:21 +01:00
Thomas Applencourt
2ee9982571 Merge branch 'master' of github.com:TApplencourt/EMSL_Basis_Set_Exchange_Local 2015-03-26 19:37:39 +01:00
Thomas Applencourt
08220ea2f5 Finish python 2.6 support 2015-03-26 19:37:30 +01:00
Thomas Applencourt
a6e969e446 Finish python 2.6 support 2015-03-26 19:36:52 +01:00
Thomas Applencourt
f1ca1c2dfb Add ordered_dict recipe for python 2.6 support 2015-03-26 19:32:26 +01:00
Anthony Scemama
b6432b4eff Merge pull request #4 from TApplencourt/master 
Restor many ele ; and Case Insentivity for basis in get_basis_data
 2015-03-25 21:07:10 +01:00
Thomas Applencourt
a313b3e243 Case insensitif for get_basis_data 2015-03-25 19:57:52 +01:00
Thomas Applencourt
ce66ab2a93 Last line 2015-03-25 16:07:06 +01:00
Thomas Applencourt
0ef6afb2a6 Fix number ele 2015-03-25 16:03:57 +01:00
Thomas Applencourt
b7b1436067 Typo 2015-03-24 13:59:59 +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
2848bb22e0 Add cpdz 2015-03-23 19:35:36 +01:00
Thomas Applencourt
7ce8bfcbca Delete check_validation 2015-03-23 15:37:55 +01:00
Thomas Applencourt
4660f56711 Remove main in EMSL_LOCAL 2015-03-23 15:24:35 +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
ba894264d4 Minor doc 2015-03-23 14:56:12 +01:00
Thomas Applencourt
0e7af4546e Add db/Pseudo for Burkatzki, Filippi and Dolg data 2015-03-23 10:49:09 +01:00
Anthony Scemama
839391ffe7 Merge pull request #3 from TApplencourt/master 
Major change  ! Read descritpion
 2015-03-18 17:54:44 +01:00
Thomas Applencourt
85590ee477 Fix ~ in db path 2015-03-18 15:29:03 +01:00
Thomas Applencourt
cf6314f405 Debug set to false 2015-03-18 13:33:54 +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
bf32b939f4 maj README.md 2015-03-18 13:27:09 +01:00
Thomas Applencourt
cfb4759273 Doc 2015-03-17 18:03:03 +01:00
Thomas Applencourt
6d84205ef2 Merge branch 'master' of github.com:TApplencourt/EMSL_Basis_Set_Exchange_Local 2015-03-17 17:32:45 +01:00
Thomas Applencourt
1ba363922b Update README.md 2015-03-17 17:43:54 +01:00
Thomas Applencourt
7d146f0e8a Adding parser... 2015-03-17 17:32:37 +01:00
Thomas Applencourt
d1f0515ebb Beter readme 2015-03-17 17:28:31 +01:00
Thomas Applencourt
789c8d1039 New name format for db 2015-03-17 16:11:59 +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