nomad-FAIR merge requestshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests2023-02-11T11:08:05Zhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1077Fix issue #13212023-02-11T11:08:05ZAlvin Noe LadinesFix issue #1321Closes #1321Closes #1321Alvin Noe LadinesAlvin Noe Ladineshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1069Updated electronic parser submodule to the correct version.2023-02-01T10:22:36ZLauri HimanenUpdated electronic parser submodule to the correct version.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1067Reintroduced menu items for program information, renamed xc_functional_type...2023-02-01T08:22:15ZLauri HimanenReintroduced menu items for program information, renamed xc_functional_type...Reintroduced menu items for program information, renamed xc_functional_type and cleaned up the menu items for it.
Closes #1310Reintroduced menu items for program information, renamed xc_functional_type and cleaned up the menu items for it.
Closes #1310https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/776Resolve "Update 3D structure viewer"2023-01-31T16:23:23ZLauri HimanenResolve "Update 3D structure viewer"Added new NGL-based 3D viewer for visualizing large atomistic systems.
Closes #953Added new NGL-based 3D viewer for visualizing large atomistic systems.
Closes #953Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1032Resolve "A dialog to create entry"2023-01-31T14:37:26ZMohammad NakhaeeResolve "A dialog to create entry"Closes #1282Closes #1282Mohammad NakhaeeMohammad Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1064Fixed small issues with the developers setup of nomad2023-01-31T08:07:04ZMarkus ScheidgenFixed small issues with the developers setup of nomadChangelog: FixedChangelog: Fixedhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1031Add k_line_density2023-01-30T10:05:21ZNathan DaelmanAdd k_line_densityAdd `k_mesh` subsection to `results` and equip it with `line_density`, which computes the lowest of all k-points samplings per unit of reciprocal axis (as discussed in #1239).
Closes #1239
Closes #1191Add `k_mesh` subsection to `results` and equip it with `line_density`, which computes the lowest of all k-points samplings per unit of reciprocal axis (as discussed in #1239).
Closes #1239
Closes #1191Nathan DaelmanNathan Daelmanhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1037Resolve "refactoring eln base sections"2023-02-17T07:33:05ZHampus NaesstroemResolve "refactoring eln base sections"Closes #1152 by adding the `Substance` and `Ensemble` classes with their superclass `System` to `nomad.datamodel.metainfo.eln`. In addition the `SampleID` class was modified to get automatically filled by data from the `metadata.main_aut...Closes #1152 by adding the `Substance` and `Ensemble` classes with their superclass `System` to `nomad.datamodel.metainfo.eln`. In addition the `SampleID` class was modified to get automatically filled by data from the `metadata.main_author`. Merge also includes a fix to the GUI for rendering undefined times. Two tests have been added to test the normalizers of the three added classes. The test coverage of nomad/datamodel/metainfo/eln/__init__.py is therefore the same 75 % as before the additions.
EDIT: Implemented new methods in the new `Formula` class and updated the `Substance` class to use these. Ready for review.Hampus NaesstroemHampus Naesstroemhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1019Resolve "Create Archive from reference Quantity is not able to create child c...2023-01-30T09:37:25ZMohammad NakhaeeResolve "Create Archive from reference Quantity is not able to create child classes"Closes #1241Closes #1241Mohammad NakhaeeMohammad Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1063Fixed issue with mixed repeating and non-repeating sections in electronic pro...2023-01-27T14:24:08ZLauri HimanenFixed issue with mixed repeating and non-repeating sections in electronic properties.Closes #1308Closes #1308https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1038Add solid_dmft parser2023-01-26T13:41:13ZJose PizarroAdd solid_dmft parserI summarize the changes as follows:
- Some Greens Functions quantities now have an extra dimension for multi-site calculations.
- I added the Quasiparticle Weights quantity (important to know how correlated a material is).
- I added a p...I summarize the changes as follows:
- Some Greens Functions quantities now have an extra dimension for multi-site calculations.
- I added the Quasiparticle Weights quantity (important to know how correlated a material is).
- I added a projection_matrix quantity, in case the hopping_matrix is not output by the code.
@ladinesa can you check whether the change in `nomad/parsing/parser.py` makes any sense? I was having troubles defining two possible options for the dictionary. In here, I defined `__has_all_keys` and an extra possible key for the program name. One of them hence being true is enough to asign the parser to the corresponding code (this is to still maintain old calculations that do not have 'program_name' on them).
Closes #1264Jose PizarroJose Pizarrohttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1061Resolve "Fix issues in the new GUI layout found using production data"2023-01-26T10:08:44ZLauri HimanenResolve "Fix issues in the new GUI layout found using production data"Closes #1304Closes #1304https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1055Saves the value with defaultDisplayUnit to eln_data.yaml2023-01-25T17:21:37ZFlorian DobenerSaves the value with defaultDisplayUnit to eln_data.yamlhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1059Fixed endless recursion in metainfo browser.2023-02-03T07:55:04ZMarkus ScheidgenFixed endless recursion in metainfo browser.This fixes a GUI crash that appeared when opening the metainfo browser.
Changelog: FixedThis fixes a GUI crash that appeared when opening the metainfo browser.
Changelog: Fixedhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1057Fixed the README batches and changed pipeline to push tags to github.2023-01-25T12:35:16ZMarkus ScheidgenFixed the README batches and changed pipeline to push tags to github.Changelog: FixedChangelog: Fixedhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1056Resolve "Configure Naming of Tab of specific Oasis"2023-01-25T09:03:42ZLauri HimanenResolve "Configure Naming of Tab of specific Oasis"Closes #1301Closes #1301https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1048Fixed issue with optimade filter menu performing premature API calls.2023-01-25T08:45:36ZLauri HimanenFixed issue with optimade filter menu performing premature API calls.Closes #1297Closes #1297https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1047Added automatic push of develop to github.2023-01-25T07:39:29ZMarkus ScheidgenAdded automatic push of develop to github.This will automatically push `develop` commits to the github sister repository. The README now has a simplified project description and explain the relationship between our github and gitlab repositories.This will automatically push `develop` commits to the github sister repository. The README now has a simplified project description and explain the relationship between our github and gitlab repositories.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1050Set suitable worker defaults.2023-01-25T07:37:18ZMarkus ScheidgenSet suitable worker defaults.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1042added atom types to archive_to_universe from method.atom_parameters2023-01-23T11:18:00ZJoseph Rudzinskiadded atom types to archive_to_universe from method.atom_parametersCloses #1288Closes #1288