Add NEB schemas #1123
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Add NEB schemas #1123
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #1123 +/- ##
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- Coverage 90.42% 72.59% -17.84%
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Files 147 77 -70
Lines 14448 5101 -9347
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- Hits 13065 3703 -9362
- Misses 1383 1398 +15 ☔ View full report in Codecov by Sentry. |
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Adding support for parsing NEB calculations and eventually ApproxNEB calculations. These are still VASP calculations, but have a directory structure which is not parseable by TaskDoc (at least meaningfully). The structure is:
./{INCAR, KPOINTS, POTCAR}
./00/POSCAR
./01/{vasprun.xml, OSZICAR, OUTCAR, CHGCAR, ... }
./02/{vasprun.xml, OSZICAR, OUTCAR, CHGCAR, ... }
...
./0N/POSCAR
Approx / NEB calculations are needed for battery cathode and alloy diffusivity calculations. These schemas will be needed for atomate2 workflows. Once Approx / NEB flows are added to atomate2, we should have full parity with atomate. This will also make it easier to host data from these calculations
Supports parsing NEB calculations (only relaxes images) and NEB + endpoints (three total calculations, two relaxes + one NEB)
Possibly worth adding run / task / calc types? Since this requires a separate doc model, maybe we should avoid this?