nomad-FAIR merge requestshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests2023-11-07T11:35:21Zhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1528Resolve "Some tabular parser modifications to make it more flexible"2023-11-07T11:35:21ZAmir GolparvarResolve "Some tabular parser modifications to make it more flexible"Closes #1741Closes #1741Amir GolparvarAmir Golparvarhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1527Resolve "Incorrect unit for geometry optimization final energy difference"2023-11-01T09:52:20ZAlvin Noe LadinesResolve "Incorrect unit for geometry optimization final energy difference"Closes #1762Closes #1762Alvin Noe LadinesAlvin Noe Ladineshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1526Resolve "Add bond list and generalize interactions in gromacs and lammps"2023-11-07T07:35:52ZJoseph RudzinskiResolve "Add bond list and generalize interactions in gromacs and lammps"Closes #1761
@ladinesa See also corresponding PR in atomistic parsersCloses #1761
@ladinesa See also corresponding PR in atomistic parsersJoseph RudzinskiJoseph Rudzinskihttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1525w2dynamics support of Wannier90 config filenames2023-10-30T12:07:45ZJose Pizarrow2dynamics support of Wannier90 config filenamesQuick implementation for w2dynamics parser support of Wannier90 config filenames as specified in the w2dynamics HDF5 mainfile.Quick implementation for w2dynamics parser support of Wannier90 config filenames as specified in the w2dynamics HDF5 mainfile.Jose PizarroJose Pizarrohttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1524Added explanation documentation for processing.2023-11-11T15:01:21ZMarkus ScheidgenAdded explanation documentation for processing.Changelog: AddedChangelog: Addedhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1523Fixed issue with periodic table size not updating.2023-11-01T06:44:39ZLauri HimanenFixed issue with periodic table size not updating.Closes #1757Closes #1757Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1522Resolve "Add Entity History Card"2023-12-21T08:58:31ZJose Marquez PrietoResolve "Add Entity History Card"Closes #1695Closes #1695Jose Marquez PrietoJose Marquez Prietohttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1521Resolve "View Data in the Archive Button in plots does not work"2023-11-08T13:29:13ZMohammad NakhaeeResolve "View Data in the Archive Button in plots does not work"Closes #1748Closes #1748Mohammad NakhaeeMohammad Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1520Fixed issue with unsupported mapping types, added tests for loading plugin...2023-10-26T13:50:22ZLauri HimanenFixed issue with unsupported mapping types, added tests for loading plugin...Fixed issue with unsupported mapping types, added tests for loading plugin values into search quantities.
Closes #1753Fixed issue with unsupported mapping types, added tests for loading plugin values into search quantities.
Closes #1753Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1519Enable recursive listing2023-10-25T19:08:33ZTheodore ChangEnable recursive listingTheodore ChangTheodore Changhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1518Resolve "Not Enough Space for Plotly Title"2023-10-26T11:08:14ZMohammad NakhaeeResolve "Not Enough Space for Plotly Title"Closes #1750Closes #1750Mohammad NakhaeeMohammad Nakhaeehttps://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 Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1516feat: allow querying owned or shared uploads2023-10-25T10:52:19ZAhmed Ilyasfeat: allow querying owned or shared uploadsAhmed IlyasAhmed Ilyashttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1515Fixed issue with copy button not being visible with wide JSON snippets.2023-10-26T06:28:00ZLauri HimanenFixed issue with copy button not being visible with wide JSON snippets.Closes #1749Closes #1749Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1514Graph small fix2023-10-24T20:25:19ZTheodore ChangGraph small fixTheodore ChangTheodore Changhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1513Draft: Resolve "add centimeter and millimeter as custom units in NOMAD GUI"2023-10-24T06:31:05ZJulia SchumannDraft: Resolve "add centimeter and millimeter as custom units in NOMAD GUI"Closes #1743Closes #1743Julia SchumannJulia Schumannhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1512Resolve "Deprecated plot annotation"2023-10-23T16:59:57ZMohammad NakhaeeResolve "Deprecated plot annotation"Closes #1742Closes #1742Mohammad NakhaeeMohammad Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1511Resolve "MOF App"2023-11-03T11:04:26ZDinga WonankeResolve "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 th...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.
2. 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/1510Resolve "Search interface improvements"2023-11-01T06:55:21ZLauri HimanenResolve "Search interface improvements"Closes #1740Closes #1740Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1509Resolve "Wrong url for dataset on the metadata card"2023-10-19T12:54:15ZMarkus ScheidgenResolve "Wrong url for dataset on the metadata card"Closes #1715Closes #1715