LCPQ/EMSL_Basis_Set_Exchange_Local
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  • e6528bd5dd Python -> Python2 master Anthony Scemama 2018-07-27 15:14:58 +02:00
  • 2c176d1053 Tabs -> spaces Anthony Scemama 2018-07-27 15:08:50 +02:00
  • 5333a476b4 Merge pull request #10 from TApplencourt/master v1.0 Thomas Applencourt 2016-01-15 16:34:28 +01:00
  • d9ff8fae10 Remove the db TApplencourt 2016-01-15 10:15:45 +01:00
  • f121c51b14 Add dump, remove db TApplencourt 2016-01-15 10:09:24 +01:00
  • 5128ccc58a Merge pull request #9 from TApplencourt/master Thomas Applencourt 2015-07-24 10:35:44 +02:00
  • e8609fbd6a Add all the transition metal Thomas Applencourt 2015-07-24 10:34:30 +02:00
  • d174dedff4 Merge pull request #8 from TApplencourt/master Thomas Applencourt 2015-07-24 10:17:10 +02:00
  • f209aa9fc0 Add CU Thomas Applencourt 2015-07-24 10:15:27 +02:00
  • fe1333152b Merge pull request #7 from TApplencourt/master Thomas Applencourt 2015-05-02 15:06:15 +02:00
  • 35ac8bcdb6 Delete a ' in cond_sql_or doc Thomas Applencourt 2015-04-29 18:18:28 +02:00
  • 2027cabe98 Add os.path.join when needed thx to @berguis Thomas Applencourt 2015-04-29 17:43:56 +02:00
  • c9cc04340a Now pseudo is in a gamess format Thomas Applencourt 2015-04-10 15:23:09 +02:00
  • 1601d1905b Merge branch 'master' of github.com:TApplencourt/EMSL_Basis_Set_Exchange_Local Thomas Applencourt 2015-04-10 14:48:31 +02:00
  • 27ec49df01 Now pseudo is in a gamess format Thomas Applencourt 2015-04-10 14:48:22 +02:00
  • 829678546c Merge pull request #6 from TApplencourt/master Anthony Scemama 2015-03-27 23:55:24 +01:00
  • 4b335fbd08 Update gamess.py for python 2.6 format Thomas Applencourt 2015-03-27 20:04:45 +01:00
  • be4496df91 Merge pull request #5 from TApplencourt/master Anthony Scemama 2015-03-26 23:14:21 +01:00
  • 2ee9982571 Merge branch 'master' of github.com:TApplencourt/EMSL_Basis_Set_Exchange_Local Thomas Applencourt 2015-03-26 19:37:39 +01:00
  • 08220ea2f5 Finish python 2.6 support Thomas Applencourt 2015-03-26 19:36:52 +01:00
  • a6e969e446 Finish python 2.6 support Thomas Applencourt 2015-03-26 19:36:52 +01:00
  • f1ca1c2dfb Add ordered_dict recipe for python 2.6 support Thomas Applencourt 2015-03-26 19:32:26 +01:00
  • b6432b4eff Merge pull request #4 from TApplencourt/master Anthony Scemama 2015-03-25 21:07:10 +01:00
  • a313b3e243 Case insensitif for get_basis_data Thomas Applencourt 2015-03-25 19:57:52 +01:00
  • ce66ab2a93 Last line Thomas Applencourt 2015-03-25 16:07:06 +01:00
  • 0ef6afb2a6 Fix number ele Thomas Applencourt 2015-03-25 16:03:57 +01:00
  • b7b1436067 Typo Thomas Applencourt 2015-03-24 13:59:59 +01:00
  • 3735ff8199 Make a warning Thomas Applencourt 2015-03-24 13:56:46 +01:00
  • 5623eb94b0 Fix some compatibily issue Thomas Applencourt 2015-03-24 13:43:51 +01:00
  • 2848bb22e0 Add cpdz Thomas Applencourt 2015-03-23 19:35:36 +01:00
  • 7ce8bfcbca Delete check_validation Thomas Applencourt 2015-03-23 15:37:55 +01:00
  • 4660f56711 Remove main in EMSL_LOCAL Thomas Applencourt 2015-03-23 15:24:35 +01:00
  • db5695b4bf Static method from list_format Thomas Applencourt 2015-03-23 15:12:23 +01:00
  • 9a70c61df8 abspoath for EMSL_DUMP Thomas Applencourt 2015-03-23 15:05:24 +01:00
  • ba894264d4 Minor doc Thomas Applencourt 2015-03-23 14:56:12 +01:00
  • 0e7af4546e Add db/Pseudo for Burkatzki, Filippi and Dolg data Thomas Applencourt 2015-03-23 10:49:09 +01:00
  • 839391ffe7 Merge pull request #3 from TApplencourt/master Anthony Scemama 2015-03-18 17:54:44 +01:00
  • 85590ee477 Fix ~ in db path Thomas Applencourt 2015-03-18 15:29:03 +01:00
  • cf6314f405 Debug set to false Thomas Applencourt 2015-03-18 13:33:54 +01:00
  • 46c1c46691 Docopt indent Thomas Applencourt 2015-03-18 13:32:13 +01:00
  • a88ec584d8 Good default path Thomas Applencourt 2015-03-18 13:30:28 +01:00
  • bf32b939f4 maj README.md Thomas Applencourt 2015-03-18 13:27:09 +01:00
  • cfb4759273 Doc Thomas Applencourt 2015-03-17 18:03:03 +01:00
  • 6d84205ef2 Merge branch 'master' of github.com:TApplencourt/EMSL_Basis_Set_Exchange_Local Thomas Applencourt 2015-03-17 17:32:45 +01:00
  • 1ba363922b Update README.md Thomas Applencourt 2015-03-17 17:43:54 +01:00
  • 7d146f0e8a Adding parser... Thomas Applencourt 2015-03-17 17:32:37 +01:00
  • d1f0515ebb Beter readme Thomas Applencourt 2015-03-17 17:28:31 +01:00
  • 789c8d1039 New name format for db Thomas Applencourt 2015-03-17 16:11:59 +01:00
  • 496ef739b3 Little optimisation Thomas Applencourt 2015-03-17 16:11:01 +01:00
  • baebe0de19 Change organisation Thomas Applencourt 2015-03-17 15:39:51 +01:00
  • 0af5cb6fa1 Add gaussian 94 support Thomas Applencourt 2015-03-17 15:03:38 +01:00
  • 68d5349857 Treat L Thomas Applencourt 2015-03-17 14:31:40 +01:00
  • 2c6a77cbf8 Add check_validity.py Thomas Applencourt 2015-03-17 14:30:19 +01:00
  • 29f7adaa3f Add dict for testing Thomas Applencourt 2015-03-16 19:24:39 +01:00
  • ec0fc43bf8 Add format in db Thomas Applencourt 2015-03-16 19:10:55 +01:00
  • 84a7bc70f7 Add format Thomas Applencourt 2015-03-16 17:59:54 +01:00
  • da966e6c3c Add format Thomas Applencourt 2015-03-16 16:54:00 +01:00
  • a7dba23654 pep 8 Thomas Applencourt 2015-03-16 15:47:44 +01:00
  • a773c4ed06 Need format un get_basis_data now. For test ! Need cleaning. Thomas Applencourt 2015-03-16 15:46:27 +01:00
  • b6503406f8 Debug / Typo / Split parser in new parser.py Thomas Applencourt 2015-03-16 14:35:25 +01:00
  • 4f8c21368e pep 8 Thomas Applencourt 2015-03-16 09:22:15 +01:00
  • 2245fc2a0f Doc Thomas Applencourt 2015-03-14 23:05:00 +01:00
  • f5464a0f25 pep8 Thomas Applencourt 2015-03-12 14:30:43 +01:00
  • 762eeb521e Add standar list_basis format aka - 'name' (mo) || des Thomas Applencourt 2015-03-12 14:29:31 +01:00
  • 4ec899d1f1 Fix () in filter for list_basis Thomas Applencourt 2015-03-12 14:28:02 +01:00
  • d84ff1e538 Consitency for the naming convention Thomas Applencourt 2015-03-12 14:16:49 +01:00
  • a8c430d669 Add --check for checking the output Thomas Applencourt 2015-03-12 14:04:42 +01:00
  • 18bc6bf347 Cleaning, Pep 8 Thomas Applencourt 2015-03-12 10:50:42 +01:00
  • 5c2e20af96 Fix string_to_nb_mo Thomas Applencourt 2015-03-12 09:53:52 +01:00
  • b5471ae36d Remove L traitement Thomas Applencourt 2015-03-12 09:49:06 +01:00
  • 0267d41e4f pep8 Thomas Applencourt 2015-03-11 10:37:15 +01:00
  • 532621736c Typo Thomas Applencourt 2015-03-11 10:36:05 +01:00
  • 8a756a465a Topologie, Doc, and glob Thomas Applencourt 2015-03-11 10:32:44 +01:00
  • 70553f1779 Suport of --average_number_mo Thomas Applencourt 2015-03-10 19:30:11 +01:00
  • 57c4ac024d No debug print... Thomas Applencourt 2015-03-10 09:09:11 +01:00
  • 284c697fab Fix #8 Same coef in L for S and P issue Thomas Applencourt 2015-03-10 09:03:22 +01:00
  • 05553ec132 And number of line Thomas Applencourt 2015-02-27 14:32:09 +01:00
  • 1729a48591 Add rought estimation of number of basis Thomas Applencourt 2015-02-27 11:52:25 +01:00
  • 377297deb7 try except else Thomas Applencourt 2015-01-26 09:00:53 +01:00
  • ad2a00cfb9 Example of use Thomas Applencourt 2015-01-20 14:24:44 +01:00
  • 7c6812f258 New design for basis set Thomas Applencourt 2015-01-20 14:20:06 +01:00
  • d9fdab2469 Beter ergonomy Thomas Applencourt 2015-01-16 16:51:56 +01:00
  • dc52d30fac Check db in many way Thomas Applencourt 2015-01-16 09:38:12 +01:00
  • be9c65f77d Merge pull request #7 from scemama/master Thomas Applencourt 2015-01-16 08:23:15 +01:00
  • 26ea3373b6 Corrects issue #6 Anthony Scemama 2015-01-15 23:19:40 +01:00
  • 13b8c56766 Merge pull request #1 from TApplencourt/master Anthony Scemama 2015-01-15 22:56:23 +01:00
  • 680a26e575 Update README.md Thomas Applencourt 2015-01-13 10:09:57 +01:00
  • 502d3dd77e Update README.md Thomas Applencourt 2015-01-13 10:07:13 +01:00
  • d9aa10f258 Update README.md Thomas Applencourt 2015-01-13 10:01:33 +01:00
  • ed3765d4b0 Update README.md Thomas Applencourt 2015-01-12 20:52:01 +01:00
  • addfdbdf31 Update README.md Anthony Scemama 2015-01-12 16:35:11 +01:00
  • 845d9d6f6c Update README.md Thomas Applencourt 2015-01-12 16:01:52 +01:00
  • 50216ccaf2 Reput pip install request Thomas Applencourt 2015-01-12 14:22:13 +01:00
  • 038b89645d Merge pull request #5 from scemama/master Thomas Applencourt 2015-01-12 14:21:39 +01:00
  • 4caf917c36 Simplified try/except with docopt Anthony Scemama 2015-01-12 12:22:18 +01:00
  • edca17607b Add elets_abrev Thomas Applencourt 2015-01-09 17:29:59 +01:00
  • 80c69ae88a New db working Thomas Applencourt 2015-01-09 16:32:40 +01:00
  • cf1e3768d7 New db Thomas Applencourt 2015-01-09 15:44:03 +01:00
  • 5314b7b204 Bug cause by a = b = [] Thomas Applencourt 2015-01-09 14:26:54 +01:00
  • 01d5928155 Working (maybe) L convertion Thomas Applencourt 2015-01-09 14:01:27 +01:00