| # Pipeline |
|
|
| Run in order, each with the work directory as the first argument |
| (`build_fixed.py WORK OUT`). Paths to the upstream HF snapshot and the MP S3 |
| manifests are hard-coded at the top of the scripts. `mpclient.py` reads `MP_API_KEY` |
| from a `.env` file. |
|
|
| 1. `load_meta.py`: per-row metadata from upstream `compatible_pbe`. |
| 2. `join.py`: joins in the MLIP energies of `LeMat-Bulk-MLIP-Hull-All`. |
| 3. `dl_collections.py`: the MP thermo `GGA_GGA+U` collection. Its unsorted core pull is |
| superseded by step 4. |
| 4. `dl_core.py`: MP material docs for the LeMat MP ids. |
| 5. `dl_tasks.py`: task metadata for every GGA/GGA+U static and relaxation. |
| 6. `dl_aliases.py`: LeMat ids MP has merged into other materials, mapped to their |
| parent material. |
| 7. `identify.py`: the upstream source task per row, MP's current task, and the |
| provenance group. |
| 8. `s3_extract.py`: candidate tasks' full outputs from `s3://materialsproject-parsed`. |
| 9. `review_rows.py`: full upstream rows under review. |
| 10. `decide.py`: geometry matching and the replace/keep rules. |
| 11. `label_geo.py`: StructureMatcher labels for whole-structure replacements. |
| 12. `check_contacts.py`: shortest-bond sanity check on every replacement. |
| 13. `s3_steps.py`: last-ionic-step forces/stress for replacement tasks whose output |
| fields are empty. Reads `need_steps.txt`, the new task ids of replaced rows with |
| empty forces. |
| 14. `build_fixed.py`: writes the shards and `audit/changes.parquet`. It also fills |
| upstream-empty forces/stress from `scripts/recover_mp_forces.py`'s |
| `cache/mp_forces_recovery/runs/full/results.parquet`. Removals come only |
| from `removal_causes.py`, each with its evidence, plus MP-deprecated materials with |
| measured non-standard-POTCAR offsets. |
| |
| The evidence for the calculation defects comes from two scripts: |
| - `traj_find.py`: Alexandria relaxation trajectories from `LeMaterial/LeMat-Traj`. |
| - `siblings.py`: identical-structure duplicates across MP, Alexandria and OQMD. |
|
|
| Alexandria's Bader charges come from its OPTIMADE API, and the MP task documents |
| from S3. |
|
|
