nomad-FAIR merge requestshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests2023-07-20T13:09:04Zhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1419Resolve "Processing issue"2023-07-20T13:09:04ZLauri HimanenResolve "Processing issue"Closes #1611Closes #1611Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1374Updated GULP parser.2023-06-22T12:35:30ZLauri HimanenUpdated GULP parser.Closes #1575Closes #1575Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1370Removed MOFStructures parser.2023-06-22T07:19:00ZLauri HimanenRemoved MOFStructures parser.Closes #1572Closes #1572Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1342Fix bad unrolling in exciting APW basis set2023-06-09T17:12:11ZNathan DaelmanFix bad unrolling in exciting APW basis setNathan DaelmanNathan Daelmanhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1340Native tier fhi2023-06-07T09:36:39ZNathan DaelmanNative tier fhiApplies the new feature added in 2a64416b0d78260c352034b0a76b5fa728645d4c and ad5533e7f16e7ba8100e68c2ca8139f248a4d23cApplies the new feature added in 2a64416b0d78260c352034b0a76b5fa728645d4c and ad5533e7f16e7ba8100e68c2ca8139f248a4d23cNathan DaelmanNathan Daelmanhttps://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/1106Adjust asap parser matching spec2023-02-21T12:59:36ZAlvin Noe LadinesAdjust asap parser matching specCloses #1348Closes #1348Alvin Noe LadinesAlvin Noe Ladineshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1097Refactor phonopy parser #13202023-02-16T07:46:24ZAlvin Noe LadinesRefactor phonopy parser #1320Closes #1320Closes #1320Alvin Noe LadinesAlvin Noe Ladineshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1038Add solid_dmft parser2023-01-26T13:41:13ZJose PizarroAdd solid_dmft parserI summarize the changes as follows:
- Some Greens Functions quantities now have an extra dimension for multi-site calculations.
- I added the Quasiparticle Weights quantity (important to know how correlated a material is).
- I added a p...I summarize the changes as follows:
- Some Greens Functions quantities now have an extra dimension for multi-site calculations.
- I added the Quasiparticle Weights quantity (important to know how correlated a material is).
- I added a projection_matrix quantity, in case the hopping_matrix is not output by the code.
@ladinesa can you check whether the change in `nomad/parsing/parser.py` makes any sense? I was having troubles defining two possible options for the dictionary. In here, I defined `__has_all_keys` and an extra possible key for the program name. One of them hence being true is enough to asign the parser to the corresponding code (this is to still maintain old calculations that do not have 'program_name' on them).
Closes #1264Jose PizarroJose Pizarrohttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1289Draft: Resolve "Running nomad-oasis on the root path"2023-12-20T10:48:42ZAdam FeketeDraft: Resolve "Running nomad-oasis on the root path"Closes #1357Closes #1357Adam FeketeAdam Feketehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1112Draft: Resolve "Running nomad-oasis on the root path"2023-12-20T10:44:27ZAdam FeketeDraft: Resolve "Running nomad-oasis on the root path"Closes #1357Closes #1357https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1105Resolve ".volumes folder structure is missing from nomad-oasis.zip"2023-02-21T12:53:14ZAdam FeketeResolve ".volumes folder structure is missing from nomad-oasis.zip"Closes #1350Closes #1350Adam FeketeAdam Feketehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/220OASIS synchronisation that allows users to push uploads from an OASIS to the ...2020-12-15T13:26:11ZMarkus ScheidgenOASIS synchronisation that allows users to push uploads from an OASIS to the central NOMAD via GUI and API.Fixes #391Fixes #391Markus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1492Draft: Added a config option in nomad.yaml to support custom user folder name...2024-02-01T09:49:56ZSherjeel ShabihDraft: Added a config option in nomad.yaml to support custom user folder names for Northhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1124Draft: Refactor nomad config management by using pydantic models2023-12-20T10:59:53ZAdam FeketeDraft: Refactor nomad config management by using pydantic modelsCloses #1353
- [x] using pydantic model `BaseSettings`
- [x] make sure that the dictionaries will be merged and all other type will be overwritten
- [x] ~~make sure that config is a singleton object~~
- [x] make sure that we are loadi...Closes #1353
- [x] using pydantic model `BaseSettings`
- [x] make sure that the dictionaries will be merged and all other type will be overwritten
- [x] ~~make sure that config is a singleton object~~
- [x] make sure that we are loading the settings in the right order :
- values from \_\_init\_\_
- env vars
- nomad.yaml (from NOMAD_CONFIG OR from cwd (OR from the project folder)?)
- all the default values
- [x] update docs about the usage of double underscore for env vars (`NOMAD__MONGO__HOST`)
- [x] update testsAdam FeketeAdam Feketehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1114Resolve "North fiji tool crashing at stratup"2023-02-23T11:08:03ZAdam FeketeResolve "North fiji tool crashing at stratup"Closes #1358Closes #1358Adam FeketeAdam Feketehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1103Resolve "NORTH: the updated tool image has not been updated on the deployment"2023-02-21T12:53:55ZAdam FeketeResolve "NORTH: the updated tool image has not been updated on the deployment"Closes #1347Closes #1347Adam FeketeAdam Feketehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1563Add kmc method name2023-12-14T11:33:38ZNathan DaelmanAdd kmc method nameAdd `kMC` to the `results.method.method_name` enumeration, as a response to a user's request over at the [MatSci forum](https://matsci.org/t/adding-kmc-to-available-methods/52074).Add `kMC` to the `results.method.method_name` enumeration, as a response to a user's request over at the [MatSci forum](https://matsci.org/t/adding-kmc-to-available-methods/52074).Nathan DaelmanNathan Daelmanhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1266Improved searchability of systems2023-05-09T07:49:06ZLauri HimanenImproved searchability of systemsAdded atomic_fraction, mass_fraction to topologies, improved system_relation, exposed more topology quantities for search.
Closes #1474Added atomic_fraction, mass_fraction to topologies, improved system_relation, exposed more topology quantities for search.
Closes #1474Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1260Add pseudopotential section2023-05-10T14:07:42ZNathan DaelmanAdd pseudopotential sectionExtend the description of pseudopotentials by adding a dedicated subsection.
Preserve `pseudopotential_name` for parser compatibility.
Populate new section from the VASP parser.Extend the description of pseudopotentials by adding a dedicated subsection.
Preserve `pseudopotential_name` for parser compatibility.
Populate new section from the VASP parser.Nathan DaelmanNathan Daelman