Refactoring NOMAD into NOMAD plugins
We want to move functionality from the core NOMAD code into plugins. This includes most domain specific parsers, schemas, and normalizers. In the future this repository will only hold the code for the nomad-lab
Python package. The pipelines that integration test and build complex NOMAD distributions will be externalized into a dedicated nomad-distribution repository. The new revised GUI will also be managed in a separate repository. All plugins will be managed in separate repositories.
This issue tracks the overall progress of this endevour and smaller related issues can refer back to here.
Related (old) issues:
- Simulations dynamically handled by ASE (#289 (closed))
- FHIAIMS: No frames reported for a frame_sequence (#293 (closed))
- Parser re-compile "submatchers" all the time (#307 (closed))
- Empty CASTEP band structures (#440 (closed))
- Empty FHI-aims band structures (#441 (closed))
- Optimize parser matching (#604 (closed))
- failure in DOS normalizer (#612 (closed))
- FHI-AIMS: missing frame references (#359 (closed))
- FHI-aims band structure alignment (#446 (closed))
- EXCITING: Issue with method settings (#283 (closed))
- Hardfork and reprocessing (#594 (closed))
- Crystal parser relaxations are not parsed (#878 (closed))
- Incomplete SCC in VASP geometry optimization (#506 (closed))
- Capturing simple molecule + surface systems in the topology (#911 (closed))
- Libxc mapping errors (#865 (closed))
- Incomplete capture of SCAN functional (#876 (closed))
- Incosistent use of integrated DOS values (#928 (closed))
- OpenKIM database (#547 (closed))
- Fitting GAP from NOMAD (Oasis) (#1002 (closed))
- FHI-aims parser xc-functional unavailable (#1668 (closed))
- Add an operator to Measurement and Process of BaseSections (#1660 (closed))
- Bad geometry convergence extraction (#1487 (closed))
- DMFT final homogenization (#1677)
- Final improvement of special points matching (#1451 (closed))
- Area C documentation page (#1662)
- resolve bandstructure and brillouin zone references from other uploads (#1667 (closed))
- Add MBPP-DMFT parser (#1703)
- Quantity as Analysis Inputs (#1729)
- Basesections Should Populate Results Topology Section (#1659)
- Provide support for transport calculation workflow (#1727)
- Refactor normalizing workflow tests (#1710 (closed))
- Reorganization of computational project plugins (#1744)
- not shown quantities in read only overview page (#1745 (closed))
- PDOS schema and parsing (#1605)
- Restructure parser plug ins (#1536)
- Adding SPRKKR parser (#1773)
- Making mass fraction compatible with calculations (#1797)
- Making mass fraction compatible with calculations (#1798)
- allow searching reaction energy and formula from workflow entries (#1796)
- MOF Schema (#1767)
- Comparison between theory and ARPES (#1782)
- Add description for core-hole systems (#1371)
- Visualize Fermi Surface (#1770)
- Separating the plugin's options from the nomad.yaml file (#1805 (closed))
- Integrate SESSA software for XPS simulations (#1808)
- Harmonize electron count with charge (#1807)
- Plugin links and descriptions not loaded into defintion sections (#1775)
- Circular import from parser plugin into schema plugin (#1820)
- XRD Hackathon (#1674)
- Plugin Parsing Dependencies (#1784 (closed))
- Full refactoring of run into data (#1728)
- Possible improvements on python packaging (#1186 (closed))
- Improve the release process (#1261 (closed))
- System links and ASE atoms for results section (#1074 (closed))
- Parsing Hubbard parameters (#884 (closed))
- Connect system and calculation when non-matching lengths (#1289 (closed))
- Plugin mechanism (#1008 (closed))
- Clean XC Functional Names (#1314 (closed))
- Formula rendering improvement (#1272 (closed))
- Strukturbericht rendering improvement (#1274 (closed))
- Allow to determine the used normalizers within files that use the archive parser. (#1235 (closed))
- Cleaning the normalizers (#1299 (closed))
- Findable electron density (#1216 (closed))
- QMC metainfo and ALF parser (#1155)
- Jarvis band structure not recognized (#1150 (closed))
- Add support for Hoomd-blue 2023 Mar (#1397 (closed))
- Add support for Hoomd-blue (#1193 (closed))
- Have an ASE parser to support structure files like .cif (#1137 (closed))
- Normalization refactor (#1479 (closed))
- Type mismatch in method normalization (#1486 (closed))
- ELN section for inputting XRD data (#1337 (closed))
- Processing parser issues 2023-05-05 (#1472 (closed))
- Processing parser issues 2023-05-04 (#1467 (closed))
- Improve test coverage for perovskite solar cell database integration and optoelectronic properties. (#958 (closed))
- The Substance class (#1441 (closed))
- Processing parser issues 2023-05-24 (#1516 (closed))
- Processing parser issues 2023-05-12 (corrected) (#1491 (closed))
- Parsing error relativistic data (#854 (closed))
- Parsing hybrid functional parameters (#851 (closed))
- Transport data from exciting in NOMAD (#830 (closed))
- Integrate GIMS (as a NORTH tool) (#1523 (closed))
- Determining axes in low-dimensional systems (#1551 (closed))
- Normalizing k-point symmetry (#1286 (closed))
- Track the symmetry-reduced axes (#1300 (closed))
- Failing substance because of problems with external service (#1596 (closed))
- Giving support for computational BSE and experimental EELS BaSnO3 data (#1553 (closed))
- The dev_python image cannot be used as a replacement for the production image (#1598 (closed))
- Add Area A Tutorial (#1653 (closed))
- Improve python test process (#1499 (closed))
- Metadata for new matches found during reprocessing (#1538 (closed))
- Add deprecation chip (#1555 (closed))
- FHI aims basis set missing elements (#1576 (closed))
- Parallel Test Execution and Refactoring Python Tests (#1580 (closed))
- Deprecate or extend metadata.domain (#1630 (closed))
- Metainfo entries for Machine Learning models, workflows and output (#1038 (closed))
- Make SampleId an MSection (#1402 (closed))
- APM normalizer (#1614 (closed))
- Type of to extended sections (#1609 (closed))