`chemparseplot.parse.grammar.orca_text`#

Grammar-oriented extractors for text-heavy ORCA output sections.

Prefer structured backends (OPI) when available. This module covers sections that remain text dumps: final single-point energies and Cartesian geometry blocks. Foundation for VPT2/IR/populations ports from wailord.

Added in version 1.9.9.

Module Contents#

Classes#

`OrcaAtomCoord`	One atom in an ORCA Cartesian (Å) block.
`OrcaTextSummary`	Structured slice of text ORCA output.

Functions#

`_energy_g`
`_cart_g`
`_flatten`
`extract_final_energies_hartree`	All `FINAL SINGLE POINT ENERGY` values in document order.
`extract_cartesian_angstrom_blocks`	Parse every `CARTESIAN COORDINATES (ANGSTROEM)` block via grammar.
`extract_n_atoms`	Best-effort `Number of atoms` from ORCA text (last occurrence).
`parse_orca_text_summary`	Summarize final energies and last Cartesian geometry from ORCA text.
`parse_orca_text_file`	Read an ORCA `.out` and return :class:`OrcaTextSummary`.

Data#

`_ENERGY_LINE_GRAMMAR_SRC`
`_CART_BLOCK_GRAMMAR_SRC`
`_energy_grammar`
`_cart_grammar`
`_ENERGY_LINE_RE`
`_CART_BLOCK_RE`
`_N_ATOMS_RE`

API#

chemparseplot.parse.grammar.orca_text._ENERGY_LINE_GRAMMAR_SRC = <Multiline-String>#

chemparseplot.parse.grammar.orca_text._CART_BLOCK_GRAMMAR_SRC = <Multiline-String>#

chemparseplot.parse.grammar.orca_text._energy_grammar: Any | None#: None

chemparseplot.parse.grammar.orca_text._cart_grammar: Any | None#: None

chemparseplot.parse.grammar.orca_text._ENERGY_LINE_RE#: ‘compile(…)’

chemparseplot.parse.grammar.orca_text._CART_BLOCK_RE#: ‘compile(…)’

chemparseplot.parse.grammar.orca_text._N_ATOMS_RE#: ‘compile(…)’

chemparseplot.parse.grammar.orca_text._energy_g() → Any[source]#

chemparseplot.parse.grammar.orca_text._cart_g() → Any[source]#

chemparseplot.parse.grammar.orca_text._flatten(xs: Any) → list[Any][source]#

class chemparseplot.parse.grammar.orca_text.OrcaAtomCoord[source]#

One atom in an ORCA Cartesian (Å) block.

symbol: str#: None

x: float#: None

y: float#: None

z: float#: None

class chemparseplot.parse.grammar.orca_text.OrcaTextSummary[source]#

Structured slice of text ORCA output.

energies_hartree: tuple[float, ...]#: None

last_geometry: tuple[chemparseplot.parse.grammar.orca_text.OrcaAtomCoord, ...]#: None

n_atoms: int | None#: None

property final_energy_hartree: float | None#

property final_energy: Any#: Last final single-point energy as a pint Quantity (hartree).

chemparseplot.parse.grammar.orca_text.extract_final_energies_hartree(text: str) → list[float][source]#

All FINAL SINGLE POINT ENERGY values in document order.

Candidate lines are selected with a line scan; each is validated and extracted with a parsimonious line grammar.

chemparseplot.parse.grammar.orca_text.extract_cartesian_angstrom_blocks(text: str) → list[list[chemparseplot.parse.grammar.orca_text.OrcaAtomCoord]][source]#: Parse every CARTESIAN COORDINATES (ANGSTROEM) block via grammar.

chemparseplot.parse.grammar.orca_text.extract_n_atoms(text: str) → int | None[source]#: Best-effort Number of atoms from ORCA text (last occurrence).

chemparseplot.parse.grammar.orca_text.parse_orca_text_summary(text: str) → chemparseplot.parse.grammar.orca_text.OrcaTextSummary[source]#: Summarize final energies and last Cartesian geometry from ORCA text.

chemparseplot.parse.grammar.orca_text.parse_orca_text_file(path: str | pathlib.Path) → chemparseplot.parse.grammar.orca_text.OrcaTextSummary[source]#: Read an ORCA .out and return :class:OrcaTextSummary.

chemparseplot.parse.grammar.orca_text#