nomad-FAIR merge requestshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests2023-05-23T08:35:15Zhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1302Resolve "Make table actions always visible."2023-05-23T08:35:15ZAhmed IlyasResolve "Make table actions always visible."Closes #1504Closes #1504Ahmed IlyasAhmed Ilyashttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1301Resolve "Documentation for third party integration"2023-05-24T10:11:28ZAmir GolparvarResolve "Documentation for third party integration"Closes #1503Closes #1503Amir GolparvarAmir Golparvarhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1300Update parser refs2023-05-22T06:33:42ZAlvin Noe LadinesUpdate parser refsUpdate parser referencesUpdate parser referencesAlvin Noe LadinesAlvin Noe Ladineshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1299Draft: Resolve "Bundle format test and documentation"2023-05-21T23:24:29ZTheodore ChangDraft: Resolve "Bundle format test and documentation"Closes #1498Closes #1498Theodore ChangTheodore Changhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1298Add parser level in interface2023-05-20T09:06:13ZAlvin Noe LadinesAdd parser level in interfaceAdd level to parser interface, set phonopy parser level to 1.Add level to parser interface, set phonopy parser level to 1.Alvin Noe LadinesAlvin Noe Ladineshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1297Resolve "Processing issues with topology and formulas"2023-05-19T14:59:39ZLauri HimanenResolve "Processing issues with topology and formulas"Closes #1501Closes #1501Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1296Various minor fixes2023-05-19T06:39:47ZAlvin Noe LadinesVarious minor fixesFix bug when no nodes are rendered.
Temporary fix for resolution of references following the format /entries/..Fix bug when no nodes are rendered.
Temporary fix for resolution of references following the format /entries/..Alvin Noe LadinesAlvin Noe Ladineshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1295Move ELN Base Sections2023-06-01T07:52:05ZHampus NaesstroemMove ELN Base SectionsMoved base sections from `eln` to `basesections`
Closes #1494Moved base sections from `eln` to `basesections`
Closes #1494Hampus NaesstroemHampus Naesstroemhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1294Resolve "MOF normalizer"2023-06-19T07:55:07ZDinga WonankeResolve "MOF normalizer"Closes #1464
Created a new mofnormalizer
1) Identify whether an input is a MOF
2) Check for the presence of guest molecules and if yes, remove it before computing the properties of the MOFs
3) Compute geometric properties of MOFs such a...Closes #1464
Created a new mofnormalizer
1) Identify whether an input is a MOF
2) Check for the presence of guest molecules and if yes, remove it before computing the properties of the MOFs
3) Compute geometric properties of MOFs such as PLD, LCD, AV, ASA, void fraction and number of channels. This is computed using a probe of radius 1.86 corresponding to the atomic radii of nitrogen and runs for 5000 cycles. In the future, users should be able to use their own properties.
4) Deconstruct the MOF into their unique building units. This include the metal secondary building unit, organic secondary building unit and organic ligandDinga WonankeDinga Wonankehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1292Resolve "Store RFC timestamp seed in mongodb"2023-05-23T15:06:49ZTheodore ChangResolve "Store RFC timestamp seed in mongodb"Closes #1497Closes #1497Theodore ChangTheodore Changhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1291Resolve "Only the main_author should be allowed to remove an upload"2023-05-22T07:34:24ZAhmed IlyasResolve "Only the main_author should be allowed to remove an upload"Closes #1496Closes #1496Ahmed IlyasAhmed Ilyashttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1290Resolve "Issues in exciting and FHI-aims"2023-05-17T10:53:15ZJose PizarroResolve "Issues in exciting and FHI-aims"Closes #1495Closes #1495Jose PizarroJose Pizarrohttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1288Resolve "small typo in the jupyterhub config script"2023-05-17T11:54:03ZAdam FeketeResolve "small typo in the jupyterhub config script"Closes #1492Closes #1492Adam FeketeAdam Feketehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1287Precision sections being generated for workflow entries2023-05-19T09:41:33ZJose PizarroPrecision sections being generated for workflow entriesCloses #1489Closes #1489Jose PizarroJose Pizarrohttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1286new Rg tests for MD workflow2023-05-16T11:16:43ZJoseph Rudzinskinew Rg tests for MD workflowCloses #1490
@ladinesa This should fix your memory issues for the workflow tests for MD. Once you confirm, I will merge and also remove the corresponding issues in the atomistic parser.Closes #1490
@ladinesa This should fix your memory issues for the workflow tests for MD. Once you confirm, I will merge and also remove the corresponding issues in the atomistic parser.Joseph RudzinskiJoseph Rudzinskihttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1285Resolve "Add Tight Binding Studio parser"2023-11-20T11:31:52ZMohammad NakhaeeResolve "Add Tight Binding Studio parser"Closes #1251Closes #1251Mohammad NakhaeeMohammad Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1284Added topology for trivial bulk systems, refactored prototype metainfo,...2023-05-19T09:53:35ZLauri HimanenAdded topology for trivial bulk systems, refactored prototype metainfo,...Added topology for trivial bulk systems, refactored prototype metainfo, modified layout of `MaterialCardTopology`.
Closes #1483, #1455Added topology for trivial bulk systems, refactored prototype metainfo, modified layout of `MaterialCardTopology`.
Closes #1483, #1455Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1283Add native tiers2023-05-23T17:14:09ZNathan DaelmanAdd native tiersAdd the `native_tier` quantity to `run` and `results` as a code-specific, catch-all term denoting the precision.Add the `native_tier` quantity to `run` and `results` as a code-specific, catch-all term denoting the precision.Nathan DaelmanNathan Daelmanhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1282Resolve "Type mismatch in method normalization"2023-05-15T22:50:29ZJose PizarroResolve "Type mismatch in method normalization"Jose PizarroJose Pizarrohttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1281Using config for the NORTH Tools2023-05-17T13:17:45ZAdam FeketeUsing config for the NORTH ToolsCloses #1360Closes #1360Adam FeketeAdam Fekete