Legacy compatibility

vcsmd.compat is an isolated, one-way adapter for historical fixed-format inputs and output directories. Imported data preserves available source fields and provenance. Missing or damaged restart history remains partial and is not represented as an exact native checkpoint.

class vcsmd.compat.LegacyFormatError

Bases: ValueError

Raised when a historical input cannot be represented safely.

class vcsmd.compat.ConversionReport(source, destination, available_data=(), missing_fields=(), malformed_records=(), limitations=(), native_files=(), source_files=(), provenance=<factory>, converted_steps=(), completion_status='complete')

Bases: object

Machine-readable account of a legacy conversion.

source and the paths in native_files/source_files are useful to the application while the conversion is running. Serializing via as_dict() emits only relative names for the report itself, avoiding machine-specific paths in a run folder.

Parameters:

  • source (Path)

  • destination (Path)

  • available_data (tuple[str, ...])

  • missing_fields (tuple[str, ...])

  • malformed_records (tuple[str, ...])

  • limitations (tuple[str, ...])

  • native_files (tuple[Path, ...])

  • source_files (tuple[Path, ...])

  • provenance (Mapping[str, Any])

  • converted_steps (tuple[int, ...])

  • completion_status (str)

source: Path
destination: Path
available_data: tuple[str, ...] = ()
missing_fields: tuple[str, ...] = ()
malformed_records: tuple[str, ...] = ()
limitations: tuple[str, ...] = ()
native_files: tuple[Path, ...] = ()
source_files: tuple[Path, ...] = ()
provenance: Mapping[str, Any]
converted_steps: tuple[int, ...] = ()
completion_status: str = 'complete'
property problems: tuple[str, ...]

Missing data, malformed records, and known reliability limitations.

as_dict()

Return a JSON-safe report with destination-relative file names.

Return type:

dict[str, Any]

vcsmd.compat.parse_legacy_input(text)

Parse one historical inp file into the native configuration dict.

Parameters:

text (str)

Return type:

dict[str, Any]

vcsmd.compat.import_legacy_input(path)

Read a historical input file and return its normalized native mapping.

A c continuation imports geometry from its sibling io file and starts with thermal initialization. A f follow input is refused: its historical state cannot be represented as a complete native checkpoint.

Parameters:

path (Path)

Return type:

dict[str, Any]

vcsmd.compat.split_legacy_examples(text)

Extract complete original examples from an AllInput.txt document.

The returned values preserve the original lines exactly through the final temperature/tolerance/timestep record. Separators and any later dormant tables are excluded. Blocks that do not parse as complete inputs are skipped rather than being presented as runnable configurations.

Parameters:

text (str)

Return type:

dict[int, str]

vcsmd.compat.convert_legacy_run(source, destination)

Convert available historical outputs into native JSON/CSV datasets.

Missing tapes remain missing and malformed rows are listed in the report. In particular, a header-only car file produces a missing trajectory entry; no positions or cell vectors are invented from other observables.

Parameters:

  • source (Path)

  • destination (Path)

Return type:

ConversionReport

The compatibility guide describes recognized historical files, imported CSV schemas, and conversion limitations.