nomad-FAIR merge requestshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests2023-05-11T13:06:18Zhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1218Resolve "Warning when deleting uploads or entries that are referenced"2023-05-11T13:06:18ZMohammad NakhaeeResolve "Warning when deleting uploads or entries that are referenced"Closes #1383Closes #1383Mohammad NakhaeeMohammad Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1216Resolve "Make "available_properties" into a derived value."2023-04-12T12:59:16ZLauri HimanenResolve "Make "available_properties" into a derived value."Closes #1422Closes #1422Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1215Resolve "Display Section Label as reference instead of filename"2023-05-23T12:32:39ZMohammad NakhaeeResolve "Display Section Label as reference instead of filename"Closes #1367Closes #1367Mohammad NakhaeeMohammad Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1214Resolve "Failing GUI test"2023-04-12T08:39:05ZLauri HimanenResolve "Failing GUI test"Closes #1421Closes #1421Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1213Fix docs2023-04-12T00:22:56ZTheodore ChangFix docshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1212Some minor doc fix2023-04-08T20:41:36ZTheodore ChangSome minor doc fixhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1211Implement static nodes for workflow visualizer2023-05-03T12:47:53ZAlvin Noe LadinesImplement static nodes for workflow visualizerCloses #1420Closes #1420Alvin Noe LadinesAlvin Noe Ladineshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1210Fixed typos and some language in the plugin docs.2023-04-06T08:56:47ZLauri HimanenFixed typos and some language in the plugin docs.Closes #1418Closes #1418https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1209Resolve "Serialize subsections as dictionaries"2023-05-24T14:14:15ZTheodore ChangResolve "Serialize subsections as dictionaries"Closes #1416Closes #1416Theodore ChangTheodore Changhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1208Frequency and Time meshes2023-04-13T14:49:51ZJose PizarroFrequency and Time meshesAdded FrequencyMesh and TimeMesh inheriting from Mesh to Run.method
Deleted dmft.n_tau and dmft.n_matsubara_freq
Added FrequencyMesh.points in joulesAdded FrequencyMesh and TimeMesh inheriting from Mesh to Run.method
Deleted dmft.n_tau and dmft.n_matsubara_freq
Added FrequencyMesh.points in joulesJose PizarroJose Pizarrohttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1207Updated matid dependency, simplified topology tests, fixed issues is visualiz...2023-04-14T08:56:28ZLauri HimanenUpdated matid dependency, simplified topology tests, fixed issues is visualizing 2D systems with NGL.Updated matid dependency, simplified topology tests, fixed issues is visualizing 2D systems with NGL.
Closes #1177Updated matid dependency, simplified topology tests, fixed issues is visualizing 2D systems with NGL.
Closes #1177https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1206GW and BSE method normalizer2023-04-27T08:32:17ZJose PizarroGW and BSE method normalizerMethod normalization related with #1316.
Main changes:
- Added `ExcitedState` in results. Base class for results.method GW and BSE.
- Added method normalization for BSE and DFT+BSE, as well as generalizing GW and DFT+GW.
List of change...Method normalization related with #1316.
Main changes:
- Added `ExcitedState` in results. Base class for results.method GW and BSE.
- Added method normalization for BSE and DFT+BSE, as well as generalizing GW and DFT+GW.
List of changes:
- Grouping GW and BSE as much as possible into base classes with names `ExcitedState`. This will be further useful when parsing TDDFT calculations.
- `MethodNormalizer` has been changed: new defined abstract class for ElectronicMethod, with the method `to_simulation`. This populates `results.simulation.method` for each specific electronic technique we currently have (DFT, GW/BSE, Projection, DMFT).
- Included BSE FilterMenu for the GUI under GW. This contains both `BSE.type` and `BSE.solver` as well as DFT+BSE and DFT+GW+BSE[^1] metainfo (XC functionals, basis set names, GW Hedin type).
____
[^1]: Thought there is currently not this DFT+GW+BSE workflow being defined or parsed, this is in my TODO list. For now I kept it as a possibility in the metainfo, but will revisit it soon.Jose PizarroJose Pizarrohttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1204Resolve "Extend text parser"2023-04-20T21:19:42ZAlvin Noe LadinesResolve "Extend text parser"Closes #1363Closes #1363Alvin Noe LadinesAlvin Noe Ladineshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1202Fixed mail.cc_adress config is forwarded in helm chart.2023-03-31T18:43:11ZMarkus ScheidgenFixed mail.cc_adress config is forwarded in helm chart.Changelog: FixedChangelog: Fixedhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1201Small update of README and docs before next release.2023-04-01T16:31:37ZMarkus ScheidgenSmall update of README and docs before next release.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1200Resolve "Ordering in upload by mainfile does not work"2023-04-11T05:50:29ZMohammad NakhaeeResolve "Ordering in upload by mainfile does not work"Closes #1361Closes #1361Mohammad NakhaeeMohammad Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1199Rework GW and BSE method2023-04-04T14:08:20ZJose PizarroRework GW and BSE methodThere are several changes affecting GW and BSE.
1. Added `ExcitedStateMethodology` in Method as base class for GW, BSE.
2. Added `Screening` as step to be callable as sub-section in GW and BSE.
3. Fixed some issues with appending and `m...There are several changes affecting GW and BSE.
1. Added `ExcitedStateMethodology` in Method as base class for GW, BSE.
2. Added `Screening` as step to be callable as sub-section in GW and BSE.
3. Fixed some issues with appending and `m_add_sub_section` in workflow.py.
4. Added a condition for adding inputs in `TaskReference` normalizer. This was causing that inputs and outputs were repeated.
With this I will move into the normalizer for BSE and Spectra as explained in #1316.
@ladinesa do you mind reviewing this? It is related with the changes in the parsers. Thanks!Jose PizarroJose Pizarrohttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1198Updated ref to electronicparsers with fix2023-03-28T13:40:31ZJose PizarroUpdated ref to electronicparsers with fixCloses #1411Closes #1411https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1197Resolve "Files can be accidentally overwritten from FileEditQuantity"2023-03-31T08:37:52ZMohammad NakhaeeResolve "Files can be accidentally overwritten from FileEditQuantity"Closes #1382Closes #1382Mohammad NakhaeeMohammad Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1195Changed CI to not automatically deploy prod develop.2023-03-27T14:05:03ZMarkus ScheidgenChanged CI to not automatically deploy prod develop.It is now only deployed if there is also a variable NIGHTLY
set. With this we build and deploy on a nightly schedule
instead of each merge to develop.It is now only deployed if there is also a variable NIGHTLY
set. With this we build and deploy on a nightly schedule
instead of each merge to develop.