Trainset Handler Engine Utility
ReaxFF training set definition (TRAINSET) handler.
This module provides a handler for parsing ReaxFF TRAINSET-style files, which define reference data, weights, and targets used during force-field parameter optimization.
TRAINSET files are sectioned and heterogeneous by design, containing distinct blocks for charges, heats of formation, geometries, cell parameters, and energies.
Usage context
- ReaxFF parsing: Read ReaxFF text outputs into normalized tabular structures.
- Workflow ingestion: Provide canonical handler interfaces used by adapters/workflows.
- Diagnostics/export: Preserve parsed metadata for reporting and downstream conversion.
Class: TrainsetHandler
Bases: BaseHandler
Parser for ReaxFF training set definition files (TRAINSET).
This class parses TRAINSET files and exposes their contents as section-specific tables, one per training target category.
Parsed Data
Summary table
The main dataframe() is intentionally empty.
TRAINSET files do not have a single global tabular representation.
Section tables
Returned via metadata()["tables"] or convenience accessors,
with one table per section:
- ``CHARGE``:
Charge fitting targets, with columns:
["section", "iden", "weight", "atom", "lit",
"inline_comment", "group_comment"]
- ``HEATFO``:
Heats of formation targets, with columns:
["section", "iden", "weight", "lit",
"inline_comment", "group_comment"]
- ``GEOMETRY``:
Geometry-related targets (bond, angle, torsion, RMSG), with columns:
["section", "iden", "weight", "at1", "at2", "at3", "at4",
"lit", "inline_comment", "group_comment"]
(atom index columns are optional depending on the entry type)
- ``CELL_PARAMETERS``:
Cell and lattice targets, with columns:
["section", "iden", "weight", "type", "lit",
"inline_comment", "group_comment"]
- ``ENERGY``:
Composite energy expressions, with dynamically generated columns:
["section", "weight",
"op1", "id1", "n1",
"op2", "id2", "n2", ...,
"lit", "inline_comment"]
Metadata
Returned by metadata(), containing:
{
"sections": list[str], # present section names
"tables": dict[str, DataFrame] # section → parsed table
}
Notes
- Consecutive
#comment lines are grouped and stored asgroup_commentusing" /// "as a separator. - Inline comments following
!are preserved verbatim. - Sections appearing multiple times are concatenated automatically.
- This handler is not frame-based;
n_frames()always returns 0.