| 9060e9e | Andrea Cepellotti | 30 October 2014, 09:40:50 UTC | Copythight change | 30 October 2014, 09:40:50 UTC |
| f2f562d | Andrea Cepellotti | 30 October 2014, 06:57:36 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop | 30 October 2014, 06:57:36 UTC |
| 5f2d2f2 | Andrea Cepellotti | 30 October 2014, 06:55:23 UTC | Implemented verdi run together with a first version of autogrouping. Verdi run will load the same modules of verdi shell. Verdi run will automatically autogroup every node is created within it, ni groups of a specific type. Some more work has to be done to make the autogrouping better available to the user. | 30 October 2014, 06:55:23 UTC |
| 8de512f | Giovanni Pizzi | 29 October 2014, 23:19:38 UTC | Set the correct license file and headers. | 29 October 2014, 23:19:38 UTC |
| b9ede22 | Giovanni Pizzi | 29 October 2014, 20:57:40 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop | 29 October 2014, 20:57:40 UTC |
| 4b5c340 | Giovanni Pizzi | 29 October 2014, 20:57:27 UTC | Two bugfixes | 29 October 2014, 20:57:27 UTC |
| ed63799 | Andrius Merkys | 29 October 2014, 17:39:14 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop | 29 October 2014, 17:39:14 UTC |
| 1ff9892 | Andrius Merkys | 29 October 2014, 17:38:26 UTC | Adding common output parser for scripts from 'cod-tools'. | 29 October 2014, 17:38:26 UTC |
| f52e307 | Andrius Merkys | 29 October 2014, 14:46:41 UTC | Fixing identation in the Developer code plugin tutorial. | 29 October 2014, 14:46:41 UTC |
| 094ca1c | Andrius Merkys | 29 October 2014, 14:07:47 UTC | Adding standard error file to the list of retrieved files. | 29 October 2014, 14:07:47 UTC |
| 6a355bf | Andrius Merkys | 29 October 2014, 13:59:07 UTC | Developing an input plugin for scripts from 'cod-tools' package. | 29 October 2014, 13:59:07 UTC |
| 9f8408c | Andrius Merkys | 29 October 2014, 10:36:36 UTC | Implementing generation of AiiDA StructureData from CIF files in CifData class. | 29 October 2014, 10:36:36 UTC |
| e5049a8 | Andrius Merkys | 29 October 2014, 09:51:24 UTC | Resetting parsed CIF data after changing the CIF file for CifFileData class. Adding a test case. | 29 October 2014, 09:51:24 UTC |
| 16fc622 | Giovanni Pizzi | 28 October 2014, 14:28:04 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop | 28 October 2014, 14:28:04 UTC |
| cd516f5 | Giovanni Pizzi | 28 October 2014, 14:27:10 UTC | Handling (i.e., silently ignoring) Broken pipe IOErrors in cat/outputcat/inputcat when e.g. piping the result to less and then closing 'less' before reading the whole file. | 28 October 2014, 14:27:10 UTC |
| dc60bc8 | Giovanni Pizzi | 28 October 2014, 09:59:56 UTC | Added 'verdi calculation inputcat|outputcat|inputls|outputls' and updated guide. | 28 October 2014, 09:59:56 UTC |
| f7d3609 | Andrius Merkys | 27 October 2014, 13:27:59 UTC | Fixing a bug in validation of CifData object. | 27 October 2014, 13:27:59 UTC |
| 57764ac | Andrius Merkys | 27 October 2014, 13:19:21 UTC | Adding function get_supported_keywords() to DbImporter base class. | 27 October 2014, 13:19:21 UTC |
| 4e660e9 | Andrius Merkys | 27 October 2014, 13:14:19 UTC | Beautifying code as suggested by pylint. | 27 October 2014, 13:14:19 UTC |
| b1189cd | Andrius Merkys | 27 October 2014, 13:11:52 UTC | Describing COD-specific search keywords in DbImporter base class. | 27 October 2014, 13:11:52 UTC |
| da78ea3 | Giovanni Pizzi | 27 October 2014, 10:36:58 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop | 27 October 2014, 10:36:58 UTC |
| d38fe5b | Andrius Merkys | 27 October 2014, 10:04:02 UTC | Adding a test case to test the CIF parsing using PyCifRW. | 27 October 2014, 10:04:02 UTC |
| 68bf5c3 | Giovanni Pizzi | 24 October 2014, 15:00:55 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop | 24 October 2014, 15:00:55 UTC |
| 2fd2568 | Giovanni Pizzi | 24 October 2014, 14:59:47 UTC | First version of 'verdi node repo ls|cat', see #106 | 24 October 2014, 14:59:47 UTC |
| c6eb9af | Andrius Merkys | 24 October 2014, 14:47:49 UTC | Adding code to CifData class for parsing the CIF file using PyCifRW. | 24 October 2014, 14:47:49 UTC |
| 2abd43a | Nicolas Mounet | 23 October 2014, 14:53:59 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop | 23 October 2014, 14:53:59 UTC |
| 008543c | Andrius Merkys | 23 October 2014, 09:32:34 UTC | Adding class CifData along with associated test case. | 23 October 2014, 09:32:34 UTC |
| 05ef858 | Nicolas Mounet | 23 October 2014, 07:28:22 UTC | Changed logic in labeling of restart calculations (QE & ph plugins), to avoid very long labels | 23 October 2014, 07:28:22 UTC |
| a6ca44f | Nicolas Mounet | 23 October 2014, 06:39:51 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop Conflicts: aiida/parsers/plugins/quantumespresso/pw.py | 23 October 2014, 06:39:51 UTC |
| 2812b14 | Giovanni Pizzi | 22 October 2014, 14:24:51 UTC | Added chmod of ~/.aiida to 0700. Fixes #29. Minor fixes to the documentation. Hidden a few commands (completioncommand, completion, listparams) from TAB completion and from the list of commands printed by verdi. | 22 October 2014, 14:24:51 UTC |
| 3336de4 | Giovanni Pizzi | 22 October 2014, 13:56:59 UTC | Renamed/removed functions in aiida.tools that were too specific or not production ready. The only thing removed from the repository, icsd.py, is now in the helpers_aiida repo. Fixes #103 | 22 October 2014, 13:56:59 UTC |
| bf6f738 | Giovanni Pizzi | 22 October 2014, 12:49:00 UTC | Renamed DB->Db (capitalization) + exposed the DbImporterFactory to aiida.tools | 22 October 2014, 12:49:00 UTC |
| c6f80e7 | Giovanni Pizzi | 22 October 2014, 12:45:54 UTC | Changed class names for dbimporter to allow automatic plugin load. | 22 October 2014, 12:45:54 UTC |
| 6311e89 | Giovanni Pizzi | 22 October 2014, 12:30:17 UTC | Adding the base classes for the dbimporters (to import data from ICSD, COD or other sources) | 22 October 2014, 12:30:17 UTC |
| 7ef2893 | Andrea Cepellotti | 22 October 2014, 12:04:46 UTC | Some of the message to understand command line parameters were not clear | 22 October 2014, 12:04:46 UTC |
| 65555d7 | Andrea Cepellotti | 22 October 2014, 12:01:56 UTC | Implemented the parsing of bands for a magnetic calculation of QE: two bandsdata will be created. | 22 October 2014, 12:01:56 UTC |
| 4d58402 | Giovanni Pizzi | 22 October 2014, 11:00:54 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop | 22 October 2014, 11:00:54 UTC |
| 9c0cbc1 | Giovanni Pizzi | 22 October 2014, 11:00:20 UTC | Added 'verdi computer test' to check if the computer is properly configured. Fixes #20. | 22 October 2014, 11:00:20 UTC |
| 1838beb | Nicolas Mounet | 22 October 2014, 09:16:09 UTC | Bug fixed in transport plugin, in the glob function adaptation | 22 October 2014, 09:16:09 UTC |
| e17d69e | Giovanni Pizzi | 21 October 2014, 16:13:22 UTC | Written documentation of StructureData; fixes #108 | 21 October 2014, 16:13:22 UTC |
| cdba89f | Giovanni Pizzi | 21 October 2014, 12:59:07 UTC | Bugfix in the automatic generation of kind names if the 'default' name was appearing later than a 'modified' name (e.g. if the first atom had name 'Fe1' and the second atom 'Fe'). Fixes #86. | 21 October 2014, 12:59:07 UTC |
| 8e65b1f | Giovanni Pizzi | 21 October 2014, 12:19:17 UTC | There was an error in the test I just committed | 21 October 2014, 12:19:17 UTC |
| a1ea5c2 | Giovanni Pizzi | 21 October 2014, 12:18:15 UTC | Fix of a qepw test to use append_atom also for multiple species. Failing test referencing issue #86 (still not fixed). | 21 October 2014, 12:18:15 UTC |
| 64c9918 | Giovanni Pizzi | 21 October 2014, 09:30:13 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop | 21 October 2014, 09:30:13 UTC |
| 51e9276 | Giovanni Pizzi | 21 October 2014, 09:29:33 UTC | IMPORTANT! Changed the definition of atomic masses using the data from NIST. This references issue #86. | 21 October 2014, 09:29:33 UTC |
| 684b9b7 | Andrea Cepellotti | 20 October 2014, 17:44:50 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop | 20 October 2014, 17:44:50 UTC |
| c60c242 | Andrea Cepellotti | 20 October 2014, 17:43:35 UTC | Implemented the support for patterns in the retrieve_file_list. Also, now it is possible to decide the name for the retrieved file, to be different from the remote name. Bands can now be supported (probably they work already, but need a check and an example). Fixes issue #90. | 20 October 2014, 17:43:35 UTC |
| 75e4d9c | Giovanni Pizzi | 20 October 2014, 17:26:54 UTC | Now it is possible to specify the values in the QE plugin for multiple species using a dictionary, so it is independent of the order in which AiiDA writes them in the input file (solves #85). Changed the way in which pseudos are read (their linknames), especially if multiple species use the same UPF node to avoid to have multiple links between the very same two nodes (now the linkname is pseudo_Fe1_Fe2 if it references to both Fe1 and Fe2). Solves #96. Also solves #83. Moreover, fixed tests and checks for creation of new links to get an error message already while in cache if two links are made between the two very same nodes. Fixed also a small issue with the in-memory tests of sqlite. | 20 October 2014, 17:26:54 UTC |
| 0332334 | Giovanni Pizzi | 20 October 2014, 14:19:04 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop | 20 October 2014, 14:19:04 UTC |
| 1dcac17 | Giovanni Pizzi | 20 October 2014, 14:18:43 UTC | Renamed del_attr and set_attr to _del_attr and _set_attr | 20 October 2014, 14:18:43 UTC |
| 445c745 | Andrea Cepellotti | 20 October 2014, 13:06:52 UTC | Added a general description of the verdi commands. Fixes issue 89. | 20 October 2014, 13:06:52 UTC |
| 9dc267e | Andrea Cepellotti | 17 October 2014, 17:00:52 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop | 17 October 2014, 17:00:52 UTC |
| dcd0811 | Andrea Cepellotti | 17 October 2014, 16:57:51 UTC | Merge after small conflict. Added the verdi comment. It is now possible to show, add, update and remove the comments of a node. The remove of a comment is restricted to the user proprietary of the comment itself (although on the verdi shell he could do it). Fixes issue #87. | 17 October 2014, 16:57:51 UTC |
| 93d0dc8 | Giovanni Pizzi | 17 October 2014, 15:43:11 UTC | I comment the default_field queue_name (see #51) in CalcInfo, as it is never used. Possible that other fields are not used, either... | 17 October 2014, 15:43:11 UTC |
| 27bc791 | Giovanni Pizzi | 17 October 2014, 15:13:42 UTC | Missing fixes in the renaming. Solves #92. I also verified that everything works for the schema version check also before the database is created. | 17 October 2014, 15:13:42 UTC |
| de7f85b | Giovanni Pizzi | 17 October 2014, 15:04:20 UTC | Renamed all load_django to load_env | 17 October 2014, 15:04:20 UTC |
| fe0e85d | Giovanni Pizzi | 17 October 2014, 14:55:22 UTC | Added the functions to check the schema version in the DbSetting table, and possibly stop if there is a version mismatch. Also moved load_django to load_dbenv(). Will rename everything in the next commit. | 17 October 2014, 14:55:22 UTC |
| 4922561 | Giovanni Pizzi | 17 October 2014, 14:14:59 UTC | Better documentation for methods to set global AiiDA properties. | 17 October 2014, 14:14:59 UTC |
| d9e9555 | Giovanni Pizzi | 17 October 2014, 13:12:15 UTC | Added instructions on how to merge with the main fork. | 17 October 2014, 13:12:15 UTC |
| bd687ed | Giovanni Pizzi | 17 October 2014, 12:55:38 UTC | Merged aiida_team/aiida into develop | 17 October 2014, 12:55:38 UTC |
| 5213e68 | Giovanni Pizzi | 17 October 2014, 12:52:47 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop | 17 October 2014, 12:52:47 UTC |
| 4d76792 | Andrea Cepellotti | 17 October 2014, 12:44:39 UTC | Deleted the node._add_link_to() method. Now only _add_link_from can be used. Solves issue 68. | 17 October 2014, 12:44:39 UTC |
| 14523df | Giovanni Pizzi | 17 October 2014, 10:02:13 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop | 17 October 2014, 10:02:13 UTC |
| 41462c0 | Giovanni Pizzi | 17 October 2014, 10:01:18 UTC | Added guide for developers of new tests (solves #97) | 17 October 2014, 10:01:18 UTC |
| c1be197 | Andrea Cepellotti | 16 October 2014, 19:34:31 UTC | Implemented a verdi code update, in order to change some of the fields of an already installed code. It is not possible however to change scripts, executable names and computer. Fixed also a bug in Code: the __str__ method was not working for the case of local codes. | 16 October 2014, 19:34:31 UTC |
| 053c6da | Andrea Cepellotti | 16 October 2014, 19:33:23 UTC | Added the properties of a node: has_children and has_parents. If the transitive closure for the current node is not empty, I set the variables to false or true | 16 October 2014, 19:33:23 UTC |
| 4a7505e | Nicolas Mounet | 16 October 2014, 14:20:07 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop | 16 October 2014, 14:20:07 UTC |
| 27eb938 | Nicolas Mounet | 16 October 2014, 14:19:47 UTC | Minor fixes in documentation (pseudo_tutorial and computerandcodes) | 16 October 2014, 14:19:47 UTC |
| 7031a1a | Andrea Cepellotti | 16 October 2014, 11:45:38 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop | 16 October 2014, 11:45:38 UTC |
| 0f5a290 | Andrea Cepellotti | 16 October 2014, 11:44:35 UTC | Corrected the method .out of Node. Now working in case of multiple outputs | 16 October 2014, 11:44:35 UTC |
| c586e58 | Giovanni Pizzi | 16 October 2014, 11:14:55 UTC | Merged in epfl_theos/epfl_aiida (pull request #31) Documentation added | 16 October 2014, 11:14:55 UTC |
| e8e7ca7 | Giovanni Pizzi | 16 October 2014, 11:13:20 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop | 16 October 2014, 11:13:20 UTC |
| 95ed686 | Giovanni Pizzi | 16 October 2014, 11:12:04 UTC | Fixed a bug in the tab completion of verdi subcommands. Added the guidelines for the developers and the GIT cheatsheet (fixes #99) | 16 October 2014, 11:12:04 UTC |
| e587d60 | Nicolas Mounet | 15 October 2014, 10:05:22 UTC | Merge branch 'develop' of bitbucket.org:epfl_theos/epfl_aiida into develop | 15 October 2014, 10:05:22 UTC |
| fefa97b | Nicolas Mounet | 15 October 2014, 10:04:11 UTC | Minor fix in example workflows wf_demo and wf_XTiO3 (. replaced by _ in keys of results) | 15 October 2014, 10:04:11 UTC |
| e712b01 | Andrea Cepellotti | 15 October 2014, 09:48:05 UTC | Merged in epfl_theos/epfl_aiida/develop (pull request #30) Added licence reference to Python for the glob functions. | 15 October 2014, 09:48:05 UTC |
| 309e6c1 | Giovanni Pizzi | 15 October 2014, 09:40:10 UTC | Added reference to Python license where needed, as required by Bosch and by Python license | 15 October 2014, 09:40:10 UTC |
| d86c14a | Nicolas Mounet | 14 October 2014, 16:16:20 UTC | Merged aiida_team/aiida into master | 14 October 2014, 16:16:20 UTC |
| b6a6f66 | Andrea Cepellotti | 14 October 2014, 16:14:13 UTC | Merged in epfl_theos/epfl_aiida (pull request #29) Most recent developments and bugfixes from EPFL | 14 October 2014, 16:14:13 UTC |
| 06420d0 | Nicolas Mounet | 14 October 2014, 14:45:54 UTC | File was committed in the wrong branch. | 14 October 2014, 14:45:54 UTC |
| 7e79046 | Nicolas Mounet | 10 October 2014, 09:35:09 UTC | Fixed a bug in pw parsing when parsing stress tensor in the case of a magnetic calculation; added corresponding test in examples/submission | 10 October 2014, 09:35:09 UTC |
| 3e208b6 | Nicolas Mounet | 09 October 2014, 13:35:03 UTC | Moved ry_si and bohr_si constants to parsers.plugins.quantumespresso.constants.py (instead of raw_parser_pw.py) | 09 October 2014, 13:35:03 UTC |
| 21f35cf | Nicolas Mounet | 08 October 2014, 15:30:25 UTC | added a comment to test_pw_restart (with vc-relax, restart needs wf_collect = False to work) | 08 October 2014, 15:30:25 UTC |
| c450960 | Nicolas Mounet | 08 October 2014, 15:00:24 UTC | Merge branch 'master' of bitbucket.org:epfl_theos/epfl_aiida | 08 October 2014, 15:00:24 UTC |
| f0350b7 | Nicolas Mounet | 08 October 2014, 14:59:40 UTC | Added tests for pw vc-relax and pw restart | 08 October 2014, 14:59:40 UTC |
| 862e6c3 | Andrea Cepellotti | 07 October 2014, 13:55:40 UTC | Other two packages are breaking back-compatibility, I restrict the version of django. | 07 October 2014, 13:55:40 UTC |
| e6d811c | Andrea Cepellotti | 07 October 2014, 10:47:15 UTC | Requirement for django are stricter than expected. | 07 October 2014, 10:47:15 UTC |
| fbb1dab | Nicolas Mounet | 02 October 2014, 15:10:13 UTC | Added a check in pw parser (should not parse bands if xml file not found); added bands calculation case in test_pw.py (commented) | 02 October 2014, 15:10:13 UTC |
| 9cf884a | Andrea Cepellotti | 02 October 2014, 14:19:10 UTC | Corrected a bug in pw plugin, introduced after renaming of functions. An underscore was missing around | 02 October 2014, 14:19:10 UTC |
| 95b69c9 | Andrea Cepellotti | 02 October 2014, 14:04:35 UTC | Merge branch 'master' of bitbucket.org:epfl_theos/epfl_aiida | 02 October 2014, 14:04:35 UTC |
| 96d3541 | Andrea Cepellotti | 02 October 2014, 14:03:30 UTC | Modified input pw plugin in order to set the weights to 1 by default, if no weight is found. (Useful when doing a band plot, dangerous when doing a total energy calculation) | 02 October 2014, 14:03:30 UTC |
| 4008b67 | Nicolas Mounet | 30 September 2014, 12:57:31 UTC | Minor layout change in the display of verdi workflow list | 30 September 2014, 12:57:31 UTC |
| f6db2a0 | Andrea Cepellotti | 30 September 2014, 09:25:28 UTC | Correction of minor bug of structure.export function, format was not correctly handled | 30 September 2014, 09:25:28 UTC |
| ad36d78 | Andrea Cepellotti | 29 September 2014, 16:57:48 UTC | Minor bug in "verdi data structure show" introduced after renaming of the function in structuredata. | 29 September 2014, 16:57:48 UTC |
| 7fabb81 | Nicolas Mounet | 25 September 2014, 15:10:44 UTC | Minor fixes for layout, error messages and comments, in kpoints.py, structure.py and matdyn calculation plugin | 25 September 2014, 15:10:44 UTC |
| 7dc9fc3 | Nicolas Mounet | 25 September 2014, 14:52:24 UTC | Revert "Merge branch 'minor_fixes'" This reverts commit 54e5932d595b70a7ac061094ea319c899d60a8ce, reversing changes made to dcdec060d808909944be72ce11fc519c462ee16b. | 25 September 2014, 14:52:24 UTC |
| beb4a83 | Nicolas Mounet | 25 September 2014, 08:15:51 UTC | Merge branch 'minor_fixes' | 25 September 2014, 08:15:51 UTC |
| 45da76c | Nicolas Mounet | 25 September 2014, 08:09:20 UTC | Minor fixes for layout, error messages and comments, in kpoints.py, structure.py and matdyn calculation plugin | 25 September 2014, 08:09:20 UTC |
| 5de90a1 | Nicolas Mounet | 25 September 2014, 07:57:09 UTC | Merge branch 'workflow_list_fix' into workflow_phonon | 25 September 2014, 07:57:09 UTC |
| dc47348 | Nicolas Mounet | 25 September 2014, 07:54:36 UTC | Merge branch 'workflow_list_fix' | 25 September 2014, 07:54:36 UTC |
