nomad-FAIR merge requestshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests2020-12-09T14:29:21Zhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/218Fixed several viewer issues2020-12-09T14:29:21ZLauri HimanenFixed several viewer issuesFixed problem with metainfo section names (e.g. `section_system` vs `System`) causing the viewers to not appear, fixed issue with automatic sizing of BrillouinZoneViewer, added support for k-point paths with missing segment labels.Fixed problem with metainfo section names (e.g. `section_system` vs `System`) causing the viewers to not appear, fixed issue with automatic sizing of BrillouinZoneViewer, added support for k-point paths with missing segment labels.Markus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/219Fixed issues in Encyclopedia API, fixed Encyclopedia GUI build2020-12-11T10:15:15ZLauri HimanenFixed issues in Encyclopedia API, fixed Encyclopedia GUI buildFixes #453, #452 and fixes an issue in the GUI build (the static GUI assets were not copied to static/encyclopedia in Dockerfile).Fixes #453, #452 and fixes an issue in the GUI build (the static GUI assets were not copied to static/encyclopedia in Dockerfile).Markus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/221Doc fix and additional options for nomad oasis conf2020-12-14T07:36:13ZJames KermodeDoc fix and additional options for nomad oasis conf- fix small typo in developer docs
- add an extra services.https_upload option to the nomad.conf file
- add a --server/--no-server to `nomad admin ops nginx-conf` to allow skipping of writing the outer `server {}` block.
- avoid exceptio...- fix small typo in developer docs
- add an extra services.https_upload option to the nomad.conf file
- add a --server/--no-server to `nomad admin ops nginx-conf` to allow skipping of writing the outer `server {}` block.
- avoid exception if `normalize.springer_db_path` is None.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/222Added more datetime formats. Fixed definitions for categories of categories.2020-12-14T12:16:48ZMarkus ScheidgenAdded more datetime formats. Fixed definitions for categories of categories.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/223Various metainfo related fixes.2020-12-14T13:32:39ZMarkus ScheidgenVarious metainfo related fixes.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/224Changed set None to become an unset operation in the metainfo. #4552020-12-15T09:49:39ZMarkus ScheidgenChanged set None to become an unset operation in the metainfo. #455https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/225Minor bugfixes2020-12-15T12:59:25ZMarkus ScheidgenMinor bugfixeshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/220OASIS synchronisation that allows users to push uploads from an OASIS to the ...2020-12-15T13:26:11ZMarkus ScheidgenOASIS synchronisation that allows users to push uploads from an OASIS to the central NOMAD via GUI and API.Fixes #391Fixes #391Markus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/226New Crystal parser2020-12-16T15:44:16ZLauri HimanenNew Crystal parserCompletely rewrote the Crystal parser using the new parser-framework. Added more comprehensive unit tests directly to the parser repository using pytest. Tested with 1200+ calculations from production.
Also added/improved the following...Completely rewrote the Crystal parser using the new parser-framework. Added more comprehensive unit tests directly to the parser repository using pytest. Tested with 1200+ calculations from production.
Also added/improved the following:
- Geometry optimization
- Band structures
- Density of states
- Improved functional detection with fallback options
- Fixed issues with periodic boundary detection
- More reliable reading of input structure that takes into account supercell generation and substitutions
- Handling of "ghost" atoms
- Added support for atomic numbers in the NAT format.
- Improved layout for parser-specific metainfo.
I added a few new convenience methods to `nomad.atomutils`, and slightly increased the `parser_matching_size` in `config.py`.Markus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/228Added python package release to gitlab pypi registry. Refactored deploy and r...2020-12-16T16:14:05ZMarkus ScheidgenAdded python package release to gitlab pypi registry. Refactored deploy and release.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/227Removed version fix from scikit-learn.2020-12-16T18:04:44ZMarkus ScheidgenRemoved version fix from scikit-learn.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/229Added basic test framework. New navigation menu.2020-12-18T16:42:20ZMarkus ScheidgenAdded basic test framework. New navigation menu.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/230Wien2k fixes #4452021-01-06T07:48:25ZMarkus ScheidgenWien2k fixes #445https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/231Gui refactor2021-01-07T08:00:12ZMarkus ScheidgenGui refactorhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/232Optimade fixes #4502021-01-07T08:01:20ZMarkus ScheidgenOptimade fixes #450https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/233v0.9.8 - Merge for release2021-01-07T13:56:17ZMarkus Scheidgenv0.9.8 - Merge for releasehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/234Fix submodule sync issues. #4642021-01-08T13:49:54ZMarkus ScheidgenFix submodule sync issues. #464https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/235Updated parser metadata for ATK.2021-01-08T13:50:47ZMarkus ScheidgenUpdated parser metadata for ATK.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/236Added an API page to the GUI.2021-01-08T13:51:31ZMarkus ScheidgenAdded an API page to the GUI.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/238Add dcat API for stream project.2021-01-11T09:45:16ZMarkus ScheidgenAdd dcat API for stream project.