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SOF-8005: add RESTART to the NWChem total-energy context provider #413

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Merged
VsevolodX merged 5 commits into from
Aug 27, 2026
Merged

SOF-8005: add RESTART to the NWChem total-energy context provider #413

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07df672
SOF-8005: add RESTART to the NWChem total-energy context provider
VsevolodX Aug 13, 2026
8334016
Merge remote-tracking branch 'origin/dev' into feature/SOF-8005
VsevolodX Aug 14, 2026
7937305
Merge origin/dev into feature/SOF-8005 [release]
VsevolodX Aug 21, 2026
31589c8
Merge origin/dev into feature/SOF-8005
VsevolodX Aug 26, 2026
918f87c
Publish WIP tarball for web-app [release]
VsevolodX Aug 26, 2026
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4 changes: 4 additions & 0 deletions schema/context_providers_directory/by_application/nwchem_total_energy_context_provider.json
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Original file line number Diff line number Diff line change
Expand Up @@ -49,6 +49,10 @@
"CARTESIAN": {
"type": "boolean",
"description": "Whether atomic positions are expressed in cartesian coordinates."
},
"RESTART": {
"type": "boolean",
"description": "Whether to continue from the RTDB of a previous run in the same working directory, taking its geometry, instead of declaring one. Optional: absent means no restart."
}
},
"required": [
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2 changes: 1 addition & 1 deletion src/py/mat3ra/esse/data/schemas.py
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6 changes: 5 additions & 1 deletion ...models/context_providers_directory/by_application/nwchem_total_energy_context_provider.py
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Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@

from __future__ import annotations

from typing import Literal
from typing import Literal, Optional

from pydantic import BaseModel

Expand Down Expand Up @@ -54,3 +54,7 @@ class NWChemTotalEnergyContextProviderSchema(BaseModel):
"""
Whether atomic positions are expressed in cartesian coordinates.
"""
RESTART: Optional[bool] = None
"""
Whether to continue from the RTDB of a previous run in the same working directory, taking its geometry, instead of declaring one. Optional: absent means no restart.
"""
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