nomad-FAIR merge requestshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests2023-08-02T12:59:42Zhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1426Draft: Resolve "ELN metainfo load problem 2"2023-08-02T12:59:42ZAhmed IlyasDraft: Resolve "ELN metainfo load problem 2"Closes #1644Closes #1644Ahmed IlyasAhmed Ilyashttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1096Draft: Resolve "entry is disappearing after click the save button"2023-02-21T12:26:31ZMohammad NakhaeeDraft: Resolve "entry is disappearing after click the save button"Closes #1340Closes #1340Mohammad NakhaeeMohammad Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/829Draft: Resolve "Error in gromacs parser pruning thermo data"2022-09-19T05:52:00ZJoseph RudzinskiDraft: Resolve "Error in gromacs parser pruning thermo data"Closes #1060
@himanel1 : You have to also merge the corresponding parser branch in atomistic. Wasn't sure if I needed to put in a merge request there as well.Closes #1060
@himanel1 : You have to also merge the corresponding parser branch in atomistic. Wasn't sure if I needed to put in a merge request there as well.Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/953Draft: Resolve "Error in rendering ReferenceEditQuantity"2022-11-18T14:40:40ZMohammad NakhaeeDraft: Resolve "Error in rendering ReferenceEditQuantity"Closes #1149Closes #1149Mohammad NakhaeeMohammad Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/562Draft: Resolve "Example schemas"2022-03-15T14:01:14ZJose Marquez PrietoDraft: Resolve "Example schemas"Closes #746Closes #746Jose Marquez PrietoJose Marquez Prietohttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/406Draft: Resolve "Exception in NOMAD parser when run from the files directory"2021-10-06T14:46:14ZMohammad NakhaeeDraft: Resolve "Exception in NOMAD parser when run from the files directory"Closes #537Closes #537v1.0.0-betaMohammad NakhaeeMohammad Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/855Draft: Resolve "Extended topology tests"2022-09-28T07:19:08ZThea DenellDraft: Resolve "Extended topology tests"Closes #1077Closes #1077Thea DenellThea Denellhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/854Draft: Resolve "Extended topology tests"2022-09-28T07:16:32ZThea DenellDraft: Resolve "Extended topology tests"Closes #1077Closes #1077Thea DenellThea Denellhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/935Draft: Resolve "FHI aims parser out of date"2022-11-09T15:38:23ZJose PizarroDraft: Resolve "FHI aims parser out of date"FHIaims regex for Fermi level now captures difference between older / newer code versions.
Closes #939FHIaims regex for Fermi level now captures difference between older / newer code versions.
Closes #939https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/947Draft: Resolve "GW metainfo and parsing for exciting and FHIaims"2022-11-14T11:01:27ZJose PizarroDraft: Resolve "GW metainfo and parsing for exciting and FHIaims"Closes #1131Closes #1131https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1021Draft: Resolve "HTTP 500 on optimade query"2023-03-20T07:22:46ZMarkus ScheidgenDraft: Resolve "HTTP 500 on optimade query"Closes #1195Closes #1195https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/794Draft: Resolve "Improve on gitlab ci/cd script"2022-08-30T09:18:24ZAdam FeketeDraft: Resolve "Improve on gitlab ci/cd script"Closes #935
- [ ] define environments for `staging` (aka `develop`) similarly to `dev`
- [ ] checking the rules because some of them does not make sense anymore (like: `$CI_COMMIT_REF_NAME =~ /^dev-.*$/`)
- [ ] checking the way how ini...Closes #935
- [ ] define environments for `staging` (aka `develop`) similarly to `dev`
- [ ] checking the rules because some of them does not make sense anymore (like: `$CI_COMMIT_REF_NAME =~ /^dev-.*$/`)
- [ ] checking the way how initialisation of submodules works
- [ ] get rid of docker login waning (`echo $CI_BUILD_TOKEN | docker login --username foo --password-stdin`)
- [ ] cleanup (eg. using `before_script` more often)
- [ ] regularly rebuild the image from scratch to avoid issues like #937 (--no-cache)Adam FeketeAdam Feketehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/838Draft: Resolve "Improve on python setup process"2022-09-26T11:05:22ZAdam FeketeDraft: Resolve "Improve on python setup process"Closes #1048Closes #1048Adam FeketeAdam Feketehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1323Draft: Resolve "improving elabFTW parser"2024-02-08T10:39:41ZAmir GolparvarDraft: Resolve "improving elabFTW parser"Closes #1520Closes #1520Amir GolparvarAmir Golparvarhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/768Draft: Resolve "Improving the handling of numeric datatypes in the metainfo"2022-08-30T08:41:43ZLauri HimanenDraft: Resolve "Improving the handling of numeric datatypes in the metainfo"Closes #965Closes #965Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/868Draft: Resolve "Inherited subsections might break archive browser"2022-10-06T08:22:14ZMarkus ScheidgenDraft: Resolve "Inherited subsections might break archive browser"Closes #1108Closes #1108https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/940Draft: Resolve "Integrating Labfolder"2023-01-24T11:29:02ZAmir GolparvarDraft: Resolve "Integrating Labfolder"https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1022Draft: Resolve "Matching parsers based on h5 (or similar) outputs"2023-01-05T16:36:15ZAlvin Noe LadinesDraft: Resolve "Matching parsers based on h5 (or similar) outputs"Closes #1268Closes #1268Alvin Noe LadinesAlvin Noe Ladineshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/570Draft: Resolve "Material UI"2023-12-21T08:49:47ZLauri HimanenDraft: Resolve "Material UI"Closes #753Closes #753Lauri HimanenLauri Himanenhttps://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 Wonanke