nomad-FAIR merge requestshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests2024-03-27T10:51:00Zhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1755Draft: Constrain group name: unique, url-safe, not 'all'2024-03-27T10:51:00ZSascha KlawohnDraft: Constrain group name: unique, url-safe, not 'all'> In preparation for upcoming feature extensions to
> the group model, we constrain the group_name to be
> a unique, url-safe string. Additionally, 'all' is
> reserved to prevent confusion.
This MR add a constraint to the mongo document...> In preparation for upcoming feature extensions to
> the group model, we constrain the group_name to be
> a unique, url-safe string. Additionally, 'all' is
> reserved to prevent confusion.
This MR add a constraint to the mongo document UserGroup. This seems to lead to errors as the old, non-unique index seems to persist and have a name conflict with the new one.Sascha KlawohnSascha Klawohnhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1723temporary fix for removing github nomad from requirements.txt2024-03-12T15:00:11ZAhmed Ilyastemporary fix for removing github nomad from requirements.txtAhmed IlyasAhmed Ilyashttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1713Fixes from review comments2024-03-11T08:07:21ZAlvin Noe LadinesFixes from review commentsSome fixes to address @jrudz review.Some fixes to address @jrudz review.Alvin Noe LadinesAlvin Noe Ladineshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1705Draft: Resolve "CP2K parser failure"2024-03-05T11:19:33ZNathan DaelmanDraft: Resolve "CP2K parser failure"- Update `CP2K` parser with header patch
- Update `Phonopy` parser with non-canonical hexagonal cell patch
Closes #1919- Update `CP2K` parser with header patch
- Update `Phonopy` parser with non-canonical hexagonal cell patch
Closes #1919Nathan DaelmanNathan Daelmanhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1701Implement a rate limit in archive query2024-03-07T14:39:06ZTheodore ChangImplement a rate limit in archive queryTheodore ChangTheodore Changhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1700Draft: Updates pynxtools with updated dependencies for the ASE package2024-03-18T08:38:30ZSherjeel ShabihDraft: Updates pynxtools with updated dependencies for the ASE packageThis is to check if it atleast installs and compiles fine.This is to check if it atleast installs and compiles fine.Sherjeel ShabihSherjeel Shabihhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1642Horizontal scaling with one worker per replica2024-01-22T21:07:53ZTheodore ChangHorizontal scaling with one worker per replicahttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1630Added gitlab ci tags to use cloud cicd runner.2024-02-12T10:44:06ZMarkus ScheidgenAdded gitlab ci tags to use cloud cicd runner.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1624Draft: Refactor run.system as a base section2024-01-29T10:46:09ZNathan DaelmanDraft: Refactor run.system as a base sectionhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1623Draft: refactor run.system2024-01-04T11:04:45ZNathan DaelmanDraft: refactor run.systemApply refactoring of `run.system` toApply refactoring of `run.system` tohttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1606autoformatter2023-12-20T17:46:11ZAhmed Ilyasautoformatterhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1604Formatted branch2023-12-20T11:05:22ZAhmed IlyasFormatted branchhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1599Resolve "Include Perovskite Solar Cells Database Plugin"2024-02-09T09:16:02ZYaru WangResolve "Include Perovskite Solar Cells Database Plugin"Closes #1825Closes #1825Yaru WangYaru Wanghttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1566Resolve "Abbreviated author list should only be used for tables"2023-12-07T13:18:01ZAmir GolparvarResolve "Abbreviated author list should only be used for tables"Closes #1799Closes #1799Amir GolparvarAmir Golparvarhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1559Draft: Resolve "Setting ReferenceEditQuantity to None in normalie"2023-11-21T15:40:30ZMohammad NakhaeeDraft: Resolve "Setting ReferenceEditQuantity to None in normalie"Closes #1707Closes #1707https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1554move linting to the build stage2023-12-20T10:36:55ZAhmed Ilyasmove linting to the build stageAhmed IlyasAhmed Ilyashttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1549Updates north submodule2024-01-31T08:11:47ZFlorian DobenerUpdates north submoduleThere was a problem with the example files download, because zenodo changed it's url from `.../record/` to `.../records/` which failed for curl, because it could not follow the redirect.There was a problem with the example files download, because zenodo changed it's url from `.../record/` to `.../records/` which failed for curl, because it could not follow the redirect.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1536Draft: Resolve "MOF App"2023-11-03T11:19:42ZDinga WonankeDraft: Resolve "MOF App"We have built a MOF app by adding quantities to config/model.py, which is a simple layout for exploring MOFs and properties in NOMAD. The app currently
1. displays a periodic table containing all atoms and their number of instances in t...We have built a MOF app by adding quantities to config/model.py, which is a simple layout for exploring MOFs and properties in NOMAD. The app currently
1. displays a periodic table containing all atoms and their number of instances in the MOF subset
2. displays a table illustrating the type of metal SBUs and the number of each present.
3. four histograms displaying
i. pore limiting diameter
ii. largest cavity diameter
iii. accessible surface area
iv. void fractions.
We still need to have a discussion about the following.
1. Whether to create two apps, one for experimental data and the other for computed data or merge everything into a single MOF app.
1. Add scatter plots for preliminary analysis. The main issue is that quantities extracted from the porosity normalisers are stored in topology meanwhile scattered plots can currently be done only on quantities found in data. A plan discussion will be made at some point in the future.Dinga WonankeDinga Wonankehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1529Draft: Replace pylint with ruff pylint2023-11-02T09:27:10ZAhmed IlyasDraft: Replace pylint with ruff pylintAhmed IlyasAhmed Ilyashttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1517Draft: Resolve "Create Entry Dialog lists non EntryData"2024-01-22T16:09:46ZMohammad NakhaeeDraft: Resolve "Create Entry Dialog lists non EntryData"Closes #1752Closes #1752Mohammad NakhaeeMohammad Nakhaee