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Output Parsers (parsers.py)

Output parsers for Multiwfn results.

pymultiwfn.analysis.parsers

Output parsers for Multiwfn results.

ClaudeCode-extracted regex patterns from Multiwfn 3.8 manual (6 Jan 2026).

Each parser class inherits from :class:OutputParser and exposes a :meth:parse_for_result classmethod that the :class:MultiwfnResult container calls. parse_for_result dispatches to the appropriate static parsing helpers and returns a flat list[ParsedMultiwfnResult].

AromaticityParser

Bases: OutputParser

Parser for aromaticity analysis output.

Source code in src/pymultiwfn/analysis/parsers.py 
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class AromaticityParser(OutputParser):
    """Parser for aromaticity analysis output."""

    @classmethod
    def _parse_nics_scan_or_none(cls, stdout: str) -> NICSScan | None:
        """Return parsed NICS scan only if it contains data."""
        scan = cls.parse_nics_scan(stdout)
        return scan if scan.distances else None

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        case_map: dict[Menu, list] = {
            Menu.NICS_SCAN: [cls.parse, cls._parse_nics_scan_or_none],
            Menu.NICS_1D_SCAN: [cls.parse, cls._parse_nics_scan_or_none],
        }
        parsers = case_map.get(analysis, [cls.parse])
        return cls._collect(stdout, parsers)

    @staticmethod
    def parse(stdout: str) -> Aromaticity:
        """Extract aromaticity indices."""
        result = Aromaticity()

        patterns: dict[str, str] = {
            "NICS": rf"NICS\s*(?:\(0\))?[=:\s]+({FLOAT_PATTERN})",
            "NICS_1": rf"NICS\s*\(1\)[=:\s]+({FLOAT_PATTERN})",
            "NICS_ZZ": rf"NICS_?ZZ[=:\s]+({FLOAT_PATTERN})",
            "HOMA": rf"HOMA[=:\s]+({FLOAT_PATTERN})",
            "HOMAC": rf"HOMAC[=:\s]+({FLOAT_PATTERN})",
            "HOMER": rf"HOMER[=:\s]+({FLOAT_PATTERN})",
            "Bird": rf"Bird.*?index[=:\s]+({FLOAT_PATTERN})",
            "EN_GEO": rf"EN[_\s]*GEO[=:\s]+({FLOAT_PATTERN})",
            "EN_BLA": rf"EN[_\s]*BLA[=:\s]+({FLOAT_PATTERN})",
        }

        for key, pat in patterns.items():
            if match := re.search(pat, stdout, re.IGNORECASE):
                setattr(result, key, float(match[1]))

        return result

    @staticmethod
    def parse_nics_scan(stdout: str) -> NICSScan:
        """Extract NICS scan profile data."""
        distances: list[float] = []
        values: list[float] = []
        pattern = rf"^\s*({FLOAT_PATTERN})\s+({FLOAT_PATTERN})\s*$"
        in_scan = False
        for line in stdout.split("\n"):
            if "nics" in line.lower() and "scan" in line.lower():
                in_scan = True
                continue
            if in_scan and (match := re.match(pattern, line)):
                distances.append(float(match[1]))
                values.append(float(match[2]))
        return NICSScan(distances=distances, values=values)

parse(stdout) staticmethod

Extract aromaticity indices.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse(stdout: str) -> Aromaticity:
    """Extract aromaticity indices."""
    result = Aromaticity()

    patterns: dict[str, str] = {
        "NICS": rf"NICS\s*(?:\(0\))?[=:\s]+({FLOAT_PATTERN})",
        "NICS_1": rf"NICS\s*\(1\)[=:\s]+({FLOAT_PATTERN})",
        "NICS_ZZ": rf"NICS_?ZZ[=:\s]+({FLOAT_PATTERN})",
        "HOMA": rf"HOMA[=:\s]+({FLOAT_PATTERN})",
        "HOMAC": rf"HOMAC[=:\s]+({FLOAT_PATTERN})",
        "HOMER": rf"HOMER[=:\s]+({FLOAT_PATTERN})",
        "Bird": rf"Bird.*?index[=:\s]+({FLOAT_PATTERN})",
        "EN_GEO": rf"EN[_\s]*GEO[=:\s]+({FLOAT_PATTERN})",
        "EN_BLA": rf"EN[_\s]*BLA[=:\s]+({FLOAT_PATTERN})",
    }

    for key, pat in patterns.items():
        if match := re.search(pat, stdout, re.IGNORECASE):
            setattr(result, key, float(match[1]))

    return result

parse_nics_scan(stdout) staticmethod

Extract NICS scan profile data.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_nics_scan(stdout: str) -> NICSScan:
    """Extract NICS scan profile data."""
    distances: list[float] = []
    values: list[float] = []
    pattern = rf"^\s*({FLOAT_PATTERN})\s+({FLOAT_PATTERN})\s*$"
    in_scan = False
    for line in stdout.split("\n"):
        if "nics" in line.lower() and "scan" in line.lower():
            in_scan = True
            continue
        if in_scan and (match := re.match(pattern, line)):
            distances.append(float(match[1]))
            values.append(float(match[2]))
    return NICSScan(distances=distances, values=values)

BasinParser

Bases: OutputParser

Parser for basin analysis output.

Source code in src/pymultiwfn/analysis/parsers.py 
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class BasinParser(OutputParser):
    """Parser for basin analysis output."""

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        results: list[ParsedMultiwfnResult] = []
        results.extend(cls.parse(stdout))
        results.extend(cls.parse_charges(stdout))
        return results

    @staticmethod
    def parse(stdout: str) -> list[Basin]:
        """Extract basin integration results."""
        basins: list[Basin] = []

        pattern = (
            rf"Basin\s+(\d+).*?(?:attractor.*?atom\s+(\d+)\s*\(([^)]+)\))?"
            rf".*?population[=:\s]+({FLOAT_PATTERN})"
        )
        for match in re.finditer(pattern, stdout, re.IGNORECASE):
            basin = Basin(
                basin_id=int(match[1]),
                population=float(match[4]),
            )
            if match[2]:
                basin.attractor_atom = int(match[2])
                basin.attractor_element = match[3].strip()
            basins.append(basin)

        if not basins:
            simple = rf"^\s*(\d+)\s+([A-Za-z]+)\s+({FLOAT_PATTERN})"
            in_basin = False
            for line in stdout.split("\n"):
                if "basin" in line.lower() and (
                    "population" in line.lower() or "integral" in line.lower()
                ):
                    in_basin = True
                    continue
                if in_basin and (m := re.match(simple, line)):
                    basins.append(
                        Basin(
                            basin_id=int(m[1]),
                            population=float(m[3]),
                            attractor_element=m[2],
                        )
                    )

        return basins

    @staticmethod
    def parse_charges(stdout: str) -> list[Charge]:
        """Extract AIM/Bader charges from basin analysis."""
        pattern = (
            rf"(?:AIM|Bader)\s+charge.*?atom\s+(\d+).*?:\s+({FLOAT_PATTERN})"
        )
        return [
            Charge(atom_id=int(match[1]), charge=float(match[2]))
            for match in re.finditer(pattern, stdout, re.IGNORECASE)
        ]

parse(stdout) staticmethod

Extract basin integration results.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse(stdout: str) -> list[Basin]:
    """Extract basin integration results."""
    basins: list[Basin] = []

    pattern = (
        rf"Basin\s+(\d+).*?(?:attractor.*?atom\s+(\d+)\s*\(([^)]+)\))?"
        rf".*?population[=:\s]+({FLOAT_PATTERN})"
    )
    for match in re.finditer(pattern, stdout, re.IGNORECASE):
        basin = Basin(
            basin_id=int(match[1]),
            population=float(match[4]),
        )
        if match[2]:
            basin.attractor_atom = int(match[2])
            basin.attractor_element = match[3].strip()
        basins.append(basin)

    if not basins:
        simple = rf"^\s*(\d+)\s+([A-Za-z]+)\s+({FLOAT_PATTERN})"
        in_basin = False
        for line in stdout.split("\n"):
            if "basin" in line.lower() and (
                "population" in line.lower() or "integral" in line.lower()
            ):
                in_basin = True
                continue
            if in_basin and (m := re.match(simple, line)):
                basins.append(
                    Basin(
                        basin_id=int(m[1]),
                        population=float(m[3]),
                        attractor_element=m[2],
                    )
                )

    return basins

parse_charges(stdout) staticmethod

Extract AIM/Bader charges from basin analysis.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_charges(stdout: str) -> list[Charge]:
    """Extract AIM/Bader charges from basin analysis."""
    pattern = (
        rf"(?:AIM|Bader)\s+charge.*?atom\s+(\d+).*?:\s+({FLOAT_PATTERN})"
    )
    return [
        Charge(atom_id=int(match[1]), charge=float(match[2]))
        for match in re.finditer(pattern, stdout, re.IGNORECASE)
    ]

BondOrderParser

Bases: OutputParser

Parser for bond orders.

Source code in src/pymultiwfn/analysis/parsers.py 
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class BondOrderParser(OutputParser):
    """Parser for bond orders."""

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        case_map: dict[Menu, list] = {
            Menu.MULTICENTER_BOND_ORDER: [cls.parse_multicenter],
            Menu.MULTICENTER_BOND_ORDER_NAO: [cls.parse_multicenter],
            Menu.MULLIKEN_BOND_ORDER_DECOMPOSE: [cls.parse_decomposition],
            Menu.WIBERG_DECOMPOSITION: [cls.parse_decomposition],
        }
        default = [cls.parse, cls.parse_valence]
        parsers = case_map.get(analysis, default)
        return cls._collect(stdout, parsers)

    @staticmethod
    def parse(stdout: str) -> list[BondOrder]:
        """Extract bond orders from Multiwfn output."""
        bond_orders: list[BondOrder] = []

        pattern1 = (
            rf"#\s*\d+:\s+(\d+)\s*\([^)]+\)\s+(\d+)\s*\([^)]+\)\s+"
            rf"({FLOAT_PATTERN})"
        )
        pattern2 = (
            rf"(\d+)\s*\([^)]+\)\s*-\s*(\d+)\s*\([^)]+\)\s*:\s*"
            rf"({FLOAT_PATTERN})"
        )
        pattern3 = rf"^\s*(\d+)\s*-\s*(\d+)\s+({FLOAT_PATTERN})"
        pattern4 = rf"^\s*(\d+)\s+(\d+)\s+({FLOAT_PATTERN})\s*$"

        for line in stdout.split("\n"):
            match = None
            if (
                (match := re.search(pattern1, line))
                or (match := re.search(pattern2, line))
                or (match := re.match(pattern3, line))
                or (match := re.match(pattern4, line))
            ):
                pass

            if match:
                atom1 = int(match[1])
                atom2 = int(match[2])
                bo = float(match[3])
                if atom1 > atom2:
                    atom1, atom2 = atom2, atom1
                bond_orders.append(
                    BondOrder(atom1_id=atom1, atom2_id=atom2, bond_order=bo)
                )

        return bond_orders

    @staticmethod
    def parse_valence(stdout: str) -> list[Valence]:
        """Extract total valence and free valence for each atom."""
        total_pattern = (
            rf"Total valence of atom\s+(\d+)\s*\([^)]+\)\s*:\s+"
            rf"({FLOAT_PATTERN})"
        )
        free_pattern = (
            rf"Free valence of atom\s+(\d+)\s*\([^)]+\)\s*:\s+"
            rf"({FLOAT_PATTERN})"
        )

        valences: list[Valence] = [
            Valence(
                atom_id=int(match[1]),
                type="total_valence",
                valence=float(match[2]),
            )
            for match in re.finditer(total_pattern, stdout)
        ]
        valences.extend(
            Valence(
                atom_id=int(match[1]),
                type="free_valence",
                valence=float(match[2]),
            )
            for match in re.finditer(free_pattern, stdout)
        )
        return valences

    @staticmethod
    def parse_multicenter(stdout: str) -> list[MultiCenterBondOrder]:
        """Extract multicenter bond order results."""
        results: list[MultiCenterBondOrder] = []
        pattern = (
            rf"Multi-center bond order of atoms\s+([\d\s]+):\s+"
            rf"({FLOAT_PATTERN})"
        )
        for match in re.finditer(pattern, stdout, re.IGNORECASE):
            atoms = [int(x) for x in match[1].split()]
            results.append(
                MultiCenterBondOrder(
                    atom_ids=atoms, bond_order=float(match[2])
                )
            )
        return results

    @staticmethod
    def parse_decomposition(stdout: str) -> list[BondOrderDecomposition]:
        """Extract per-orbital bond order decomposition."""
        pattern = rf"Orbital\s+(\d+)\s*:\s+({FLOAT_PATTERN})"
        return [
            BondOrderDecomposition(
                orbital_id=int(match[1]),
                contribution=float(match[2]),
            )
            for match in re.finditer(pattern, stdout)
        ]

parse(stdout) staticmethod

Extract bond orders from Multiwfn output.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse(stdout: str) -> list[BondOrder]:
    """Extract bond orders from Multiwfn output."""
    bond_orders: list[BondOrder] = []

    pattern1 = (
        rf"#\s*\d+:\s+(\d+)\s*\([^)]+\)\s+(\d+)\s*\([^)]+\)\s+"
        rf"({FLOAT_PATTERN})"
    )
    pattern2 = (
        rf"(\d+)\s*\([^)]+\)\s*-\s*(\d+)\s*\([^)]+\)\s*:\s*"
        rf"({FLOAT_PATTERN})"
    )
    pattern3 = rf"^\s*(\d+)\s*-\s*(\d+)\s+({FLOAT_PATTERN})"
    pattern4 = rf"^\s*(\d+)\s+(\d+)\s+({FLOAT_PATTERN})\s*$"

    for line in stdout.split("\n"):
        match = None
        if (
            (match := re.search(pattern1, line))
            or (match := re.search(pattern2, line))
            or (match := re.match(pattern3, line))
            or (match := re.match(pattern4, line))
        ):
            pass

        if match:
            atom1 = int(match[1])
            atom2 = int(match[2])
            bo = float(match[3])
            if atom1 > atom2:
                atom1, atom2 = atom2, atom1
            bond_orders.append(
                BondOrder(atom1_id=atom1, atom2_id=atom2, bond_order=bo)
            )

    return bond_orders

parse_decomposition(stdout) staticmethod

Extract per-orbital bond order decomposition.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_decomposition(stdout: str) -> list[BondOrderDecomposition]:
    """Extract per-orbital bond order decomposition."""
    pattern = rf"Orbital\s+(\d+)\s*:\s+({FLOAT_PATTERN})"
    return [
        BondOrderDecomposition(
            orbital_id=int(match[1]),
            contribution=float(match[2]),
        )
        for match in re.finditer(pattern, stdout)
    ]

parse_multicenter(stdout) staticmethod

Extract multicenter bond order results.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_multicenter(stdout: str) -> list[MultiCenterBondOrder]:
    """Extract multicenter bond order results."""
    results: list[MultiCenterBondOrder] = []
    pattern = (
        rf"Multi-center bond order of atoms\s+([\d\s]+):\s+"
        rf"({FLOAT_PATTERN})"
    )
    for match in re.finditer(pattern, stdout, re.IGNORECASE):
        atoms = [int(x) for x in match[1].split()]
        results.append(
            MultiCenterBondOrder(
                atom_ids=atoms, bond_order=float(match[2])
            )
        )
    return results

parse_valence(stdout) staticmethod

Extract total valence and free valence for each atom.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_valence(stdout: str) -> list[Valence]:
    """Extract total valence and free valence for each atom."""
    total_pattern = (
        rf"Total valence of atom\s+(\d+)\s*\([^)]+\)\s*:\s+"
        rf"({FLOAT_PATTERN})"
    )
    free_pattern = (
        rf"Free valence of atom\s+(\d+)\s*\([^)]+\)\s*:\s+"
        rf"({FLOAT_PATTERN})"
    )

    valences: list[Valence] = [
        Valence(
            atom_id=int(match[1]),
            type="total_valence",
            valence=float(match[2]),
        )
        for match in re.finditer(total_pattern, stdout)
    ]
    valences.extend(
        Valence(
            atom_id=int(match[1]),
            type="free_valence",
            valence=float(match[2]),
        )
        for match in re.finditer(free_pattern, stdout)
    )
    return valences

CDFTParser

Bases: OutputParser

Parser for conceptual DFT output.

Source code in src/pymultiwfn/analysis/parsers.py 
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class CDFTParser(OutputParser):
    """Parser for conceptual DFT output."""

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        case_map: dict[Menu, list] = {
            Menu.CDFT_ANALYSIS: [
                cls.parse_global_indices,
                cls.parse_condensed_fukui,
                cls.parse_dual_descriptor,
            ],
            Menu.LOCAL_HARDNESS: [cls.parse_global_indices],
            Menu.LOCAL_IONIZATION_ENERGY: [cls.parse_global_indices],
            Menu.CONDENSED_FUKUI: [cls.parse_condensed_fukui],
            Menu.FUKUI_FUNCTION: [cls.parse_condensed_fukui],
            Menu.DUAL_DESCRIPTOR: [cls.parse_dual_descriptor],
        }
        parsers = case_map.get(analysis, [])
        return cls._collect(stdout, parsers)

    @staticmethod
    def parse_global_indices(stdout: str) -> Reactivity:
        """Extract global CDFT indices."""
        indices: dict[str, float] = {}

        patterns: dict[str, str] = {
            "chemical_potential": (
                rf"[Cc]hemical potential.*?[=:\s]+({FLOAT_PATTERN})"
            ),
            "hardness": rf"[Hh]ardness.*?[=:\s]+({FLOAT_PATTERN})",
            "softness": rf"[Ss]oftness.*?[=:\s]+({FLOAT_PATTERN})",
            "electrophilicity": (
                rf"[Ee]lectrophilicity.*?[=:\s]+({FLOAT_PATTERN})"
            ),
            "nucleophilicity": (
                rf"[Nn]ucleophilicity.*?[=:\s]+({FLOAT_PATTERN})"
            ),
            "IP": rf"(?:IP|Ionization potential).*?[=:\s]+({FLOAT_PATTERN})",
            "EA": rf"(?:EA|Electron affinity).*?[=:\s]+({FLOAT_PATTERN})",
        }

        for key, pat in patterns.items():
            if match := re.search(pat, stdout, re.IGNORECASE):
                indices[key] = float(match[1])

        return Reactivity(
            chemical_potential=indices.get("chemical_potential"),
            hardness=indices.get("hardness"),
            softness=indices.get("softness"),
            electrophilicity=indices.get("electrophilicity"),
            nucleophilicity=indices.get("nucleophilicity"),
            ionization_potential=indices.get("IP"),
            electron_affinity=indices.get("EA"),
        )

    @staticmethod
    def parse_condensed_fukui(stdout: str) -> list[CondensedFukui]:
        """Extract condensed Fukui function values per atom."""
        pattern = (
            rf"Atom\s+(\d+)\s*\([^)]+\)\s*:?\s+"
            rf"f\+[=:\s]+({FLOAT_PATTERN})\s+"
            rf"f-[=:\s]+({FLOAT_PATTERN})\s+"
            rf"f0[=:\s]+({FLOAT_PATTERN})"
        )
        fukui_list: list[CondensedFukui] = [
            CondensedFukui(
                atom_id=int(match[1]),
                fukui_plus=float(match[2]),
                fukui_minus=float(match[3]),
                fukui_zero=float(match[4]),
            )
            for match in re.finditer(pattern, stdout)
        ]
        if not fukui_list:
            atoms_dict: dict[int, dict[str, float]] = {}
            for label, key in [
                (r"f\+", "fukui_plus"),
                (r"f-", "fukui_minus"),
                (r"f0", "fukui_zero"),
            ]:
                pat = (
                    rf"Atom\s+(\d+)\s*\([^)]+\)\s*:?\s+"
                    rf"{label}[=:\s]+({FLOAT_PATTERN})"
                )
                for m in re.finditer(pat, stdout):
                    atoms_dict.setdefault(int(m[1]), {})[key] = float(m[2])
            fukui_list = [
                CondensedFukui(atom_id=aid, **props)
                for aid, props in atoms_dict.items()
            ]

        return fukui_list

    @staticmethod
    def parse_dual_descriptor(stdout: str) -> list[DualDescriptor]:
        """Extract condensed dual descriptor per atom."""
        pattern = (
            rf"Atom\s+(\d+)\s*\([^)]+\)\s*:?\s+"
            rf"(?:dual|Delta_?f|f\+\s*-\s*f-)[=:\s]+({FLOAT_PATTERN})"
        )
        return [
            DualDescriptor(atom_id=int(match[1]), value=float(match[2]))
            for match in re.finditer(pattern, stdout, re.IGNORECASE)
        ]

parse_condensed_fukui(stdout) staticmethod

Extract condensed Fukui function values per atom.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_condensed_fukui(stdout: str) -> list[CondensedFukui]:
    """Extract condensed Fukui function values per atom."""
    pattern = (
        rf"Atom\s+(\d+)\s*\([^)]+\)\s*:?\s+"
        rf"f\+[=:\s]+({FLOAT_PATTERN})\s+"
        rf"f-[=:\s]+({FLOAT_PATTERN})\s+"
        rf"f0[=:\s]+({FLOAT_PATTERN})"
    )
    fukui_list: list[CondensedFukui] = [
        CondensedFukui(
            atom_id=int(match[1]),
            fukui_plus=float(match[2]),
            fukui_minus=float(match[3]),
            fukui_zero=float(match[4]),
        )
        for match in re.finditer(pattern, stdout)
    ]
    if not fukui_list:
        atoms_dict: dict[int, dict[str, float]] = {}
        for label, key in [
            (r"f\+", "fukui_plus"),
            (r"f-", "fukui_minus"),
            (r"f0", "fukui_zero"),
        ]:
            pat = (
                rf"Atom\s+(\d+)\s*\([^)]+\)\s*:?\s+"
                rf"{label}[=:\s]+({FLOAT_PATTERN})"
            )
            for m in re.finditer(pat, stdout):
                atoms_dict.setdefault(int(m[1]), {})[key] = float(m[2])
        fukui_list = [
            CondensedFukui(atom_id=aid, **props)
            for aid, props in atoms_dict.items()
        ]

    return fukui_list

parse_dual_descriptor(stdout) staticmethod

Extract condensed dual descriptor per atom.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_dual_descriptor(stdout: str) -> list[DualDescriptor]:
    """Extract condensed dual descriptor per atom."""
    pattern = (
        rf"Atom\s+(\d+)\s*\([^)]+\)\s*:?\s+"
        rf"(?:dual|Delta_?f|f\+\s*-\s*f-)[=:\s]+({FLOAT_PATTERN})"
    )
    return [
        DualDescriptor(atom_id=int(match[1]), value=float(match[2]))
        for match in re.finditer(pattern, stdout, re.IGNORECASE)
    ]

parse_global_indices(stdout) staticmethod

Extract global CDFT indices.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_global_indices(stdout: str) -> Reactivity:
    """Extract global CDFT indices."""
    indices: dict[str, float] = {}

    patterns: dict[str, str] = {
        "chemical_potential": (
            rf"[Cc]hemical potential.*?[=:\s]+({FLOAT_PATTERN})"
        ),
        "hardness": rf"[Hh]ardness.*?[=:\s]+({FLOAT_PATTERN})",
        "softness": rf"[Ss]oftness.*?[=:\s]+({FLOAT_PATTERN})",
        "electrophilicity": (
            rf"[Ee]lectrophilicity.*?[=:\s]+({FLOAT_PATTERN})"
        ),
        "nucleophilicity": (
            rf"[Nn]ucleophilicity.*?[=:\s]+({FLOAT_PATTERN})"
        ),
        "IP": rf"(?:IP|Ionization potential).*?[=:\s]+({FLOAT_PATTERN})",
        "EA": rf"(?:EA|Electron affinity).*?[=:\s]+({FLOAT_PATTERN})",
    }

    for key, pat in patterns.items():
        if match := re.search(pat, stdout, re.IGNORECASE):
            indices[key] = float(match[1])

    return Reactivity(
        chemical_potential=indices.get("chemical_potential"),
        hardness=indices.get("hardness"),
        softness=indices.get("softness"),
        electrophilicity=indices.get("electrophilicity"),
        nucleophilicity=indices.get("nucleophilicity"),
        ionization_potential=indices.get("IP"),
        electron_affinity=indices.get("EA"),
    )

ChargeParser

Bases: OutputParser

Parser for atomic charges.

Handles output from all Menu 7 charge methods including Hirshfeld, VDD, Mulliken, Lowdin, SCPA, Stout-Politzer, Bickelhaupt, Becke, ADCH, CHELPG, MK, AIM, Hirshfeld-I, CM5, EEM, RESP, Gasteiger, MBIS, and DDEC.

Source code in src/pymultiwfn/analysis/parsers.py 
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class ChargeParser(OutputParser):
    """Parser for atomic charges.

    Handles output from all Menu 7 charge methods including Hirshfeld,
    VDD, Mulliken, Lowdin, SCPA, Stout-Politzer, Bickelhaupt, Becke,
    ADCH, CHELPG, MK, AIM, Hirshfeld-I, CM5, EEM, RESP, Gasteiger,
    MBIS, and DDEC.
    """

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        results: list[ParsedMultiwfnResult] = []
        results.extend(cls.parse_charges(stdout))
        if (dipole := cls.parse_dipole(stdout)) is not None:
            results.append(dipole)
        return results

    @staticmethod
    def parse_charges(stdout: str) -> list[Charge]:
        """Extract atomic charges from Multiwfn output."""
        charges: list[Charge] = []

        # Pattern 1: "Hirshfeld charge of atom     1(C ) is  0.03208687"
        pattern1 = (
            rf"charge of atom\s+(\d+)\s*\([A-Za-z]+"
            rf"\s*\)\s+is\s+({FLOAT_PATTERN})"
        )
        # Pattern 2: "Atom    1(C ):     0.03209323" (Final atomic charges)
        pattern2 = rf"Atom\s+(\d+)\s*\([A-Za-z]+\s*\)\s*:\s*({FLOAT_PATTERN})"
        # Pattern 3: "    1(C )   -0.0523" (summary table format)
        pattern3 = rf"^\s*(\d+)\s*\([A-Za-z]+\s*\)\s+({FLOAT_PATTERN})"
        # Pattern 4: "   1  C      -0.052300" (column format)
        pattern4 = rf"^\s*(\d+)\s+[A-Za-z]+\s+({FLOAT_PATTERN})"
        # Pattern 5: "Population of atom  1(C ) :   5.9679" (Mulliken/Lowdin)
        pattern5 = (
            rf"Population of atom\s+(\d+)\s*\([A-Za-z]+\s*\)\s*:\s+"
            rf"({FLOAT_PATTERN})"
        )
        # Pattern 6: "Charge of atom  1(C ) :  0.0321" (generic)
        pattern6 = (
            rf"Charge of atom\s+(\d+)\s*\([A-Za-z]+\s*\)\s*:\s+"
            rf"({FLOAT_PATTERN})"
        )

        in_charge_section = False
        in_final_section = False

        for line in stdout.split("\n"):
            line_lower = line.lower()

            if "final atomic charges" in line_lower:
                in_final_section = True
                in_charge_section = True
                charges.clear()
                continue
            elif "charge" in line_lower or "population" in line_lower:
                in_charge_section = True
                continue
            if match := re.search(pattern1, line, re.IGNORECASE):
                charges.append(
                    Charge(atom_id=int(match[1]), charge=float(match[2]))
                )
                continue

            if match := re.search(pattern5, line):
                if in_charge_section:
                    charges.append(
                        Charge(atom_id=int(match[1]), charge=float(match[2]))
                    )
                continue

            if match := re.search(pattern6, line):
                if in_charge_section:
                    charges.append(
                        Charge(atom_id=int(match[1]), charge=float(match[2]))
                    )
                continue

            if match := re.search(pattern2, line):
                if in_charge_section or in_final_section:
                    charges.append(
                        Charge(atom_id=int(match[1]), charge=float(match[2]))
                    )
                continue

            if in_charge_section and (match := re.match(pattern3, line)):
                charges.append(
                    Charge(atom_id=int(match[1]), charge=float(match[2]))
                )
                continue

            if in_charge_section and (match := re.match(pattern4, line)):
                charges.append(
                    Charge(atom_id=int(match[1]), charge=float(match[2]))
                )
                continue

            if (
                in_final_section
                and charges
                and "calculation took" in line_lower
            ):
                break

        return charges

    @staticmethod
    def parse_dipole(stdout: str) -> Dipole | None:
        """Extract molecular dipole moment from charge output."""
        pattern = (
            rf"Dipole moment.*?X=\s*({FLOAT_PATTERN})\s+"
            rf"Y=\s*({FLOAT_PATTERN})\s+Z=\s*({FLOAT_PATTERN})\s+"
            rf"Tot=\s*({FLOAT_PATTERN})"
        )
        if match := re.search(pattern, stdout, re.IGNORECASE):
            return Dipole(
                x=float(match[1]),
                y=float(match[2]),
                z=float(match[3]),
                total=float(match[4]),
            )
        return None

parse_charges(stdout) staticmethod

Extract atomic charges from Multiwfn output.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_charges(stdout: str) -> list[Charge]:
    """Extract atomic charges from Multiwfn output."""
    charges: list[Charge] = []

    # Pattern 1: "Hirshfeld charge of atom     1(C ) is  0.03208687"
    pattern1 = (
        rf"charge of atom\s+(\d+)\s*\([A-Za-z]+"
        rf"\s*\)\s+is\s+({FLOAT_PATTERN})"
    )
    # Pattern 2: "Atom    1(C ):     0.03209323" (Final atomic charges)
    pattern2 = rf"Atom\s+(\d+)\s*\([A-Za-z]+\s*\)\s*:\s*({FLOAT_PATTERN})"
    # Pattern 3: "    1(C )   -0.0523" (summary table format)
    pattern3 = rf"^\s*(\d+)\s*\([A-Za-z]+\s*\)\s+({FLOAT_PATTERN})"
    # Pattern 4: "   1  C      -0.052300" (column format)
    pattern4 = rf"^\s*(\d+)\s+[A-Za-z]+\s+({FLOAT_PATTERN})"
    # Pattern 5: "Population of atom  1(C ) :   5.9679" (Mulliken/Lowdin)
    pattern5 = (
        rf"Population of atom\s+(\d+)\s*\([A-Za-z]+\s*\)\s*:\s+"
        rf"({FLOAT_PATTERN})"
    )
    # Pattern 6: "Charge of atom  1(C ) :  0.0321" (generic)
    pattern6 = (
        rf"Charge of atom\s+(\d+)\s*\([A-Za-z]+\s*\)\s*:\s+"
        rf"({FLOAT_PATTERN})"
    )

    in_charge_section = False
    in_final_section = False

    for line in stdout.split("\n"):
        line_lower = line.lower()

        if "final atomic charges" in line_lower:
            in_final_section = True
            in_charge_section = True
            charges.clear()
            continue
        elif "charge" in line_lower or "population" in line_lower:
            in_charge_section = True
            continue
        if match := re.search(pattern1, line, re.IGNORECASE):
            charges.append(
                Charge(atom_id=int(match[1]), charge=float(match[2]))
            )
            continue

        if match := re.search(pattern5, line):
            if in_charge_section:
                charges.append(
                    Charge(atom_id=int(match[1]), charge=float(match[2]))
                )
            continue

        if match := re.search(pattern6, line):
            if in_charge_section:
                charges.append(
                    Charge(atom_id=int(match[1]), charge=float(match[2]))
                )
            continue

        if match := re.search(pattern2, line):
            if in_charge_section or in_final_section:
                charges.append(
                    Charge(atom_id=int(match[1]), charge=float(match[2]))
                )
            continue

        if in_charge_section and (match := re.match(pattern3, line)):
            charges.append(
                Charge(atom_id=int(match[1]), charge=float(match[2]))
            )
            continue

        if in_charge_section and (match := re.match(pattern4, line)):
            charges.append(
                Charge(atom_id=int(match[1]), charge=float(match[2]))
            )
            continue

        if (
            in_final_section
            and charges
            and "calculation took" in line_lower
        ):
            break

    return charges

parse_dipole(stdout) staticmethod

Extract molecular dipole moment from charge output.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_dipole(stdout: str) -> Dipole | None:
    """Extract molecular dipole moment from charge output."""
    pattern = (
        rf"Dipole moment.*?X=\s*({FLOAT_PATTERN})\s+"
        rf"Y=\s*({FLOAT_PATTERN})\s+Z=\s*({FLOAT_PATTERN})\s+"
        rf"Tot=\s*({FLOAT_PATTERN})"
    )
    if match := re.search(pattern, stdout, re.IGNORECASE):
        return Dipole(
            x=float(match[1]),
            y=float(match[2]),
            z=float(match[3]),
            total=float(match[4]),
        )
    return None

CriticalPointParser

Bases: OutputParser

Parser for critical point information from topology analysis.

Source code in src/pymultiwfn/analysis/parsers.py 
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class CriticalPointParser(OutputParser):
    """Parser for critical point information from topology analysis."""

    CP_TYPE_NAMES: dict[
        str, Literal["nuclear", "bond", "ring", "cage", "unknown"]
    ] = {
        "(3,-3)": "nuclear",
        "(3,-1)": "bond",
        "(3,+1)": "ring",
        "(3,+3)": "cage",
    }

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        results: list[ParsedMultiwfnResult] = []
        results.extend(cls.parse(stdout))
        results.extend(cls.parse_bond_paths(stdout))
        return results

    @staticmethod
    def parse(stdout: str) -> list[CriticalPoint]:
        """Extract critical point information from topology analysis."""
        cps: list[CriticalPoint] = []

        pattern = r"CP\s+(\d+)\s+\((\d+),([+-]?\d+)\)"
        pos_pattern = (
            rf"Position.*?:\s+({FLOAT_PATTERN})\s+({FLOAT_PATTERN})"
            rf"\s+({FLOAT_PATTERN})"
        )
        rho_pattern = rf"Density of.*?:\s+({FLOAT_PATTERN})"
        lap_pattern = rf"Laplacian.*?:\s+({FLOAT_PATTERN})"
        ell_pattern = rf"Ellipticity.*?:\s+({FLOAT_PATTERN})"

        lines = stdout.split("\n")
        for i, line in enumerate(lines):
            if match := re.search(pattern, line):
                cp_index = int(match[1])
                cp_type = f"({match[2]},{match[3]})"

                position: tuple[float, float, float] | None = None
                rho: float | None = None
                lap: float | None = None
                ell: float | None = None

                for j in range(i, min(i + 10, len(lines))):
                    sub = lines[j]
                    if pos_match := re.search(pos_pattern, sub):
                        position = (
                            float(pos_match[1]),
                            float(pos_match[2]),
                            float(pos_match[3]),
                        )
                    if rho_match := re.search(rho_pattern, sub):
                        rho = float(rho_match[1])
                    if lap_match := re.search(lap_pattern, sub):
                        lap = float(lap_match[1])
                    if ell_match := re.search(ell_pattern, sub):
                        ell = float(ell_match[1])

                if position is not None:
                    cps.append(
                        CriticalPoint(
                            index=cp_index,
                            x=position[0],
                            y=position[1],
                            z=position[2],
                            rho=rho,
                            laplacian=lap,
                            ellipticity=ell,
                            type=CriticalPointParser.CP_TYPE_NAMES.get(
                                cp_type, "unknown"
                            ),
                        )
                    )

        return cps

    @staticmethod
    def parse_bond_paths(stdout: str) -> list[BondPath]:
        """Extract bond path information."""
        pattern = (
            rf"Bond path between atom\s+(\d+).*?and atom\s+(\d+).*?"
            rf"BCP\s+(\d+).*?length\s+({FLOAT_PATTERN})"
        )
        paths: list[BondPath] = [
            BondPath(
                atom1_id=int(match[1]),
                atom2_id=int(match[2]),
                bcp_id=int(match[3]),
                path_length=float(match[4]),
            )
            for match in re.finditer(pattern, stdout, re.IGNORECASE)
        ]
        return paths

parse(stdout) staticmethod

Extract critical point information from topology analysis.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse(stdout: str) -> list[CriticalPoint]:
    """Extract critical point information from topology analysis."""
    cps: list[CriticalPoint] = []

    pattern = r"CP\s+(\d+)\s+\((\d+),([+-]?\d+)\)"
    pos_pattern = (
        rf"Position.*?:\s+({FLOAT_PATTERN})\s+({FLOAT_PATTERN})"
        rf"\s+({FLOAT_PATTERN})"
    )
    rho_pattern = rf"Density of.*?:\s+({FLOAT_PATTERN})"
    lap_pattern = rf"Laplacian.*?:\s+({FLOAT_PATTERN})"
    ell_pattern = rf"Ellipticity.*?:\s+({FLOAT_PATTERN})"

    lines = stdout.split("\n")
    for i, line in enumerate(lines):
        if match := re.search(pattern, line):
            cp_index = int(match[1])
            cp_type = f"({match[2]},{match[3]})"

            position: tuple[float, float, float] | None = None
            rho: float | None = None
            lap: float | None = None
            ell: float | None = None

            for j in range(i, min(i + 10, len(lines))):
                sub = lines[j]
                if pos_match := re.search(pos_pattern, sub):
                    position = (
                        float(pos_match[1]),
                        float(pos_match[2]),
                        float(pos_match[3]),
                    )
                if rho_match := re.search(rho_pattern, sub):
                    rho = float(rho_match[1])
                if lap_match := re.search(lap_pattern, sub):
                    lap = float(lap_match[1])
                if ell_match := re.search(ell_pattern, sub):
                    ell = float(ell_match[1])

            if position is not None:
                cps.append(
                    CriticalPoint(
                        index=cp_index,
                        x=position[0],
                        y=position[1],
                        z=position[2],
                        rho=rho,
                        laplacian=lap,
                        ellipticity=ell,
                        type=CriticalPointParser.CP_TYPE_NAMES.get(
                            cp_type, "unknown"
                        ),
                    )
                )

    return cps

parse_bond_paths(stdout) staticmethod

Extract bond path information.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_bond_paths(stdout: str) -> list[BondPath]:
    """Extract bond path information."""
    pattern = (
        rf"Bond path between atom\s+(\d+).*?and atom\s+(\d+).*?"
        rf"BCP\s+(\d+).*?length\s+({FLOAT_PATTERN})"
    )
    paths: list[BondPath] = [
        BondPath(
            atom1_id=int(match[1]),
            atom2_id=int(match[2]),
            bcp_id=int(match[3]),
            path_length=float(match[4]),
        )
        for match in re.finditer(pattern, stdout, re.IGNORECASE)
    ]
    return paths

CubeParser

Bases: OutputParser

Parser for cube generation and grid processing output.

Source code in src/pymultiwfn/analysis/parsers.py 
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class CubeParser(OutputParser):
    """Parser for cube generation and grid processing output."""

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        cube = cls.parse(stdout)
        return [cube] if cube is not None else []

    @staticmethod
    def parse(stdout: str) -> Cube | None:
        """Extract cube file generation info and grid statistics."""
        stat_patterns: dict[str, str] = {
            "min": rf"[Mm]inimum.*?[=:\s]+({FLOAT_PATTERN})",
            "max": rf"[Mm]aximum.*?[=:\s]+({FLOAT_PATTERN})",
            "mean": rf"[Mm]ean.*?[=:\s]+({FLOAT_PATTERN})",
            "integral": rf"[Ii]ntegral.*?[=:\s]+({FLOAT_PATTERN})",
            "std_dev": rf"[Ss]td.*?dev.*?[=:\s]+({FLOAT_PATTERN})",
        }

        cube: Cube | None = None
        grid_pat = r"Grid dimensions:\s*(\d+)\s*x\s*(\d+)\s*x\s*(\d+)"
        for fname in re.finditer(r"(\S+\.cube)\s+has been generated", stdout):
            if grid := re.search(grid_pat, stdout):
                cube = Cube(
                    file_name=fname[1],
                    x_dim=int(grid[1]),
                    y_dim=int(grid[2]),
                    z_dim=int(grid[3]),
                )
            else:
                cube = Cube(file_name=fname[1])

        if cube is not None:
            for key, pat in stat_patterns.items():
                if match := re.search(pat, stdout):
                    setattr(cube, key, float(match[1]))

        return cube

parse(stdout) staticmethod

Extract cube file generation info and grid statistics.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse(stdout: str) -> Cube | None:
    """Extract cube file generation info and grid statistics."""
    stat_patterns: dict[str, str] = {
        "min": rf"[Mm]inimum.*?[=:\s]+({FLOAT_PATTERN})",
        "max": rf"[Mm]aximum.*?[=:\s]+({FLOAT_PATTERN})",
        "mean": rf"[Mm]ean.*?[=:\s]+({FLOAT_PATTERN})",
        "integral": rf"[Ii]ntegral.*?[=:\s]+({FLOAT_PATTERN})",
        "std_dev": rf"[Ss]td.*?dev.*?[=:\s]+({FLOAT_PATTERN})",
    }

    cube: Cube | None = None
    grid_pat = r"Grid dimensions:\s*(\d+)\s*x\s*(\d+)\s*x\s*(\d+)"
    for fname in re.finditer(r"(\S+\.cube)\s+has been generated", stdout):
        if grid := re.search(grid_pat, stdout):
            cube = Cube(
                file_name=fname[1],
                x_dim=int(grid[1]),
                y_dim=int(grid[2]),
                z_dim=int(grid[3]),
            )
        else:
            cube = Cube(file_name=fname[1])

    if cube is not None:
        for key, pat in stat_patterns.items():
            if match := re.search(pat, stdout):
                setattr(cube, key, float(match[1]))

    return cube

DOSParser

Bases: OutputParser

Parser for density of states output.

Source code in src/pymultiwfn/analysis/parsers.py 
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class DOSParser(OutputParser):
    """Parser for density of states output."""

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        results: list[ParsedMultiwfnResult] = []
        dos = cls.parse(stdout)
        if dos.energies_eV:
            results.append(dos)
        orb_energies = cls.parse_orbital_energies(stdout)
        results.extend(orb_energies)
        return results

    @staticmethod
    def parse(stdout: str) -> DensityOfStates:
        """Extract DOS curve data."""
        energies: list[float] = []
        dos_vals: list[float] = []
        pdos: dict[str, list[float]] = {}

        pattern2 = rf"^\s+({FLOAT_PATTERN})\s+({FLOAT_PATTERN})\s*$"
        pattern_multi = rf"^\s+({FLOAT_PATTERN})((?:\s+{FLOAT_PATTERN})+)\s*$"

        in_data = False
        for line in stdout.split("\n"):
            if "TDOS" in line or "PDOS" in line or "OPDOS" in line:
                in_data = True
                continue
            if not in_data:
                continue

            if match := re.match(pattern_multi, line):
                energy = float(match[1])
                vals = [float(v) for v in match[2].split()]
                energies.append(energy)
                if vals:
                    dos_vals.append(vals[0])
                for k, v in enumerate(vals[1:], start=1):
                    key = f"pdos_{k}"
                    pdos.setdefault(key, []).append(v)
            elif match := re.match(pattern2, line):
                energies.append(float(match[1]))
                dos_vals.append(float(match[2]))

        return DensityOfStates(
            energies_eV=energies,
            dos=dos_vals,
            projected_dos=pdos if pdos else None,
        )

    @staticmethod
    def parse_orbital_energies(stdout: str) -> list[OrbitalEnergy]:
        """Extract orbital energies used in DOS."""
        pattern = rf"(\d+)\s+({FLOAT_PATTERN})\s+eV\s+Occ=\s*({FLOAT_PATTERN})"
        return [
            OrbitalEnergy(
                index=int(match[1]),
                energy_eV=float(match[2]),
                occupation=float(match[3]),
            )
            for match in re.finditer(pattern, stdout)
        ]

parse(stdout) staticmethod

Extract DOS curve data.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse(stdout: str) -> DensityOfStates:
    """Extract DOS curve data."""
    energies: list[float] = []
    dos_vals: list[float] = []
    pdos: dict[str, list[float]] = {}

    pattern2 = rf"^\s+({FLOAT_PATTERN})\s+({FLOAT_PATTERN})\s*$"
    pattern_multi = rf"^\s+({FLOAT_PATTERN})((?:\s+{FLOAT_PATTERN})+)\s*$"

    in_data = False
    for line in stdout.split("\n"):
        if "TDOS" in line or "PDOS" in line or "OPDOS" in line:
            in_data = True
            continue
        if not in_data:
            continue

        if match := re.match(pattern_multi, line):
            energy = float(match[1])
            vals = [float(v) for v in match[2].split()]
            energies.append(energy)
            if vals:
                dos_vals.append(vals[0])
            for k, v in enumerate(vals[1:], start=1):
                key = f"pdos_{k}"
                pdos.setdefault(key, []).append(v)
        elif match := re.match(pattern2, line):
            energies.append(float(match[1]))
            dos_vals.append(float(match[2]))

    return DensityOfStates(
        energies_eV=energies,
        dos=dos_vals,
        projected_dos=pdos if pdos else None,
    )

parse_orbital_energies(stdout) staticmethod

Extract orbital energies used in DOS.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_orbital_energies(stdout: str) -> list[OrbitalEnergy]:
    """Extract orbital energies used in DOS."""
    pattern = rf"(\d+)\s+({FLOAT_PATTERN})\s+eV\s+Occ=\s*({FLOAT_PATTERN})"
    return [
        OrbitalEnergy(
            index=int(match[1]),
            energy_eV=float(match[2]),
            occupation=float(match[3]),
        )
        for match in re.finditer(pattern, stdout)
    ]

EDAParser

Bases: OutputParser

Parser for energy decomposition analysis output.

Source code in src/pymultiwfn/analysis/parsers.py 
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class EDAParser(OutputParser):
    """Parser for energy decomposition analysis output."""

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        case_map: dict[Menu, list] = {
            Menu.DISPERSION_ATOMIC_CONTRIBUTION: [
                cls.parse_dispersion_contributions
            ],
        }
        parsers = case_map.get(analysis, [cls.parse])
        return cls._collect(stdout, parsers)

    @staticmethod
    def parse(stdout: str) -> EnergyDecompositionAnalysis:
        """Extract EDA energy components."""
        components: dict[str, float] = {}

        patterns: dict[str, str] = {
            "electrostatic": rf"[Ee]lectrostatic.*?[=:\s]+({FLOAT_PATTERN})",
            "exchange": rf"[Ee]xchange.*?[=:\s]+({FLOAT_PATTERN})",
            "repulsion": (
                rf"(?:[Rr]epulsion|Pauli).*?[=:\s]+({FLOAT_PATTERN})"
            ),
            "polarization": (
                rf"[Pp]olari[sz]ation.*?[=:\s]+({FLOAT_PATTERN})"
            ),
            "dispersion": rf"[Dd]ispersion.*?[=:\s]+({FLOAT_PATTERN})",
            "orbital_interaction": (
                rf"[Oo]rbital\s+interaction.*?[=:\s]+({FLOAT_PATTERN})"
            ),
            "total_interaction": (
                rf"[Tt]otal\s+interaction.*?[=:\s]+({FLOAT_PATTERN})"
            ),
        }

        for key, pat in patterns.items():
            if match := re.search(pat, stdout):
                components[key] = float(match[1])

        return EnergyDecompositionAnalysis(**components)

    @staticmethod
    def parse_dispersion_contributions(
        stdout: str,
    ) -> list[DispersionContribution]:
        """Extract per-atom dispersion energy contributions."""
        pattern = (
            rf"Atom\s+(\d+).*?(?:dispersion|D[34]).*?[=:\s]+({FLOAT_PATTERN})"
        )
        return [
            DispersionContribution(
                atom_id=int(match[1]), contribution=float(match[2])
            )
            for match in re.finditer(pattern, stdout, re.IGNORECASE)
        ]

parse(stdout) staticmethod

Extract EDA energy components.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse(stdout: str) -> EnergyDecompositionAnalysis:
    """Extract EDA energy components."""
    components: dict[str, float] = {}

    patterns: dict[str, str] = {
        "electrostatic": rf"[Ee]lectrostatic.*?[=:\s]+({FLOAT_PATTERN})",
        "exchange": rf"[Ee]xchange.*?[=:\s]+({FLOAT_PATTERN})",
        "repulsion": (
            rf"(?:[Rr]epulsion|Pauli).*?[=:\s]+({FLOAT_PATTERN})"
        ),
        "polarization": (
            rf"[Pp]olari[sz]ation.*?[=:\s]+({FLOAT_PATTERN})"
        ),
        "dispersion": rf"[Dd]ispersion.*?[=:\s]+({FLOAT_PATTERN})",
        "orbital_interaction": (
            rf"[Oo]rbital\s+interaction.*?[=:\s]+({FLOAT_PATTERN})"
        ),
        "total_interaction": (
            rf"[Tt]otal\s+interaction.*?[=:\s]+({FLOAT_PATTERN})"
        ),
    }

    for key, pat in patterns.items():
        if match := re.search(pat, stdout):
            components[key] = float(match[1])

    return EnergyDecompositionAnalysis(**components)

parse_dispersion_contributions(stdout) staticmethod

Extract per-atom dispersion energy contributions.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_dispersion_contributions(
    stdout: str,
) -> list[DispersionContribution]:
    """Extract per-atom dispersion energy contributions."""
    pattern = (
        rf"Atom\s+(\d+).*?(?:dispersion|D[34]).*?[=:\s]+({FLOAT_PATTERN})"
    )
    return [
        DispersionContribution(
            atom_id=int(match[1]), contribution=float(match[2])
        )
        for match in re.finditer(pattern, stdout, re.IGNORECASE)
    ]

ExcitationParser

Bases: OutputParser

Parser for electron excitation analysis output.

Source code in src/pymultiwfn/analysis/parsers.py 
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class ExcitationParser(OutputParser):
    """Parser for electron excitation analysis output."""

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        default = [
            cls.parse_hole_electron,
            cls.parse_delta_r,
            cls.parse_lambda_index,
        ]
        case_map: dict[Menu, list] = {
            Menu.HOLE_ELECTRON_ANALYSIS: [cls.parse_hole_electron],
            Menu.CHARGE_TRANSFER_ANALYSIS: [cls.parse_charge_transfer],
            Menu.IFCT_ANALYSIS: [cls.parse_charge_transfer],
            Menu.CTS_ANALYSIS: [cls.parse_charge_transfer],
            Menu.DELTA_R_INDEX: [cls.parse_delta_r],
            Menu.LAMBDA_INDEX: [cls.parse_lambda_index],
        }
        parsers = case_map.get(analysis, default)
        return cls._collect(stdout, parsers)

    @staticmethod
    def parse_hole_electron(stdout: str) -> HoleElectron | None:
        """Extract hole-electron analysis descriptors."""
        result: dict[str, Any] = {}

        patterns: dict[str, str] = {
            "D_index": rf"D\s+index[=:\s]+({FLOAT_PATTERN})",
            "Sr": rf"Sr[=:\s]+({FLOAT_PATTERN})",
            "t_index": rf"t\s+index[=:\s]+({FLOAT_PATTERN})",
            "H_index": rf"H\s+index[=:\s]+({FLOAT_PATTERN})",
            "E_index": rf"E\s+index[=:\s]+({FLOAT_PATTERN})",
            "HDI": rf"HDI[=:\s]+({FLOAT_PATTERN})",
            "EDI": rf"EDI[=:\s]+({FLOAT_PATTERN})",
        }

        for key, pat in patterns.items():
            if match := re.search(pat, stdout, re.IGNORECASE):
                result[key] = float(match[1])

        centroid_pat = (
            rf"(hole|electron)\s+centroid.*?"
            rf"({FLOAT_PATTERN})\s+({FLOAT_PATTERN})\s+({FLOAT_PATTERN})"
        )
        centroids: dict[str, tuple[float, float, float]] = {}
        for match in re.finditer(centroid_pat, stdout, re.IGNORECASE):
            key = f"{match[1].lower()}_centroid"
            centroids[key] = (
                float(match[2]),
                float(match[3]),
                float(match[4]),
            )

        required = {
            "H_index",
            "E_index",
            "t_index",
            "EDI",
            "HDI",
            "Sr",
            "D_index",
        }
        if (
            required.issubset(result)
            and "hole_centroid" in centroids
            and "electron_centroid" in centroids
        ):
            return HoleElectron(
                hole_id=result["H_index"],
                electron_id=result["E_index"],
                transition_index=result["t_index"],
                electron_delocalisation_index=result["EDI"],
                hole_delocalisation_index=result["HDI"],
                Sr=result["Sr"],
                d_index=result["D_index"],
                hole_centroid=centroids["hole_centroid"],
                electron_centroid=centroids["electron_centroid"],
            )
        return None

    @staticmethod
    def parse_charge_transfer(stdout: str) -> ChargeTransfer:
        """Extract charge transfer analysis results."""
        ct_distance: float | None = None
        ct_amount: float | None = None

        ct_dist = rf"CT\s+distance[=:\s]+({FLOAT_PATTERN})"
        ct_amt = (
            rf"(?:transferred|CT)\s+(?:charge|amount)[=:\s]+({FLOAT_PATTERN})"
        )

        if match := re.search(ct_dist, stdout, re.IGNORECASE):
            ct_distance = float(match[1])
        if match := re.search(ct_amt, stdout, re.IGNORECASE):
            ct_amount = float(match[1])

        result = ChargeTransfer(
            distance=ct_distance,
            transfer_amount=ct_amount,
        )

        frag_pattern = (
            rf"Fragment\s+(\d+).*?hole[=:\s]+({FLOAT_PATTERN})"
            rf".*?electron[=:\s]+({FLOAT_PATTERN})"
        )
        fragments: list[ChargeTransferFragment] = []
        fragments.extend(
            ChargeTransferFragment(
                fragment_id=int(match[1]),
                hole_contribution=float(match[2]),
                electron_contribution=float(match[3]),
            )
            for match in re.finditer(frag_pattern, stdout, re.IGNORECASE)
        )
        if fragments:
            result.fragments = fragments

        return result

    @staticmethod
    def parse_delta_r(stdout: str) -> list[DeltaR]:
        """Extract Delta_r index for each excited state."""
        pattern = (
            rf"(?:State|Excited state)\s+(\d+).*?"
            rf"Delta_?r[=:\s]+({FLOAT_PATTERN})"
        )
        return [
            DeltaR(state_id=int(match[1]), delta_r=float(match[2]))
            for match in re.finditer(pattern, stdout, re.IGNORECASE)
        ]

    @staticmethod
    def parse_lambda_index(stdout: str) -> list[LambdaIndex]:
        """Extract Lambda diagnostic for each excited state."""
        pattern = (
            rf"(?:State|Excited state)\s+(\d+).*?"
            rf"Lambda[=:\s]+({FLOAT_PATTERN})"
        )
        return [
            LambdaIndex(state_id=int(match[1]), lambda_index=float(match[2]))
            for match in re.finditer(pattern, stdout, re.IGNORECASE)
        ]

parse_charge_transfer(stdout) staticmethod

Extract charge transfer analysis results.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_charge_transfer(stdout: str) -> ChargeTransfer:
    """Extract charge transfer analysis results."""
    ct_distance: float | None = None
    ct_amount: float | None = None

    ct_dist = rf"CT\s+distance[=:\s]+({FLOAT_PATTERN})"
    ct_amt = (
        rf"(?:transferred|CT)\s+(?:charge|amount)[=:\s]+({FLOAT_PATTERN})"
    )

    if match := re.search(ct_dist, stdout, re.IGNORECASE):
        ct_distance = float(match[1])
    if match := re.search(ct_amt, stdout, re.IGNORECASE):
        ct_amount = float(match[1])

    result = ChargeTransfer(
        distance=ct_distance,
        transfer_amount=ct_amount,
    )

    frag_pattern = (
        rf"Fragment\s+(\d+).*?hole[=:\s]+({FLOAT_PATTERN})"
        rf".*?electron[=:\s]+({FLOAT_PATTERN})"
    )
    fragments: list[ChargeTransferFragment] = []
    fragments.extend(
        ChargeTransferFragment(
            fragment_id=int(match[1]),
            hole_contribution=float(match[2]),
            electron_contribution=float(match[3]),
        )
        for match in re.finditer(frag_pattern, stdout, re.IGNORECASE)
    )
    if fragments:
        result.fragments = fragments

    return result

parse_delta_r(stdout) staticmethod

Extract Delta_r index for each excited state.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_delta_r(stdout: str) -> list[DeltaR]:
    """Extract Delta_r index for each excited state."""
    pattern = (
        rf"(?:State|Excited state)\s+(\d+).*?"
        rf"Delta_?r[=:\s]+({FLOAT_PATTERN})"
    )
    return [
        DeltaR(state_id=int(match[1]), delta_r=float(match[2]))
        for match in re.finditer(pattern, stdout, re.IGNORECASE)
    ]

parse_hole_electron(stdout) staticmethod

Extract hole-electron analysis descriptors.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_hole_electron(stdout: str) -> HoleElectron | None:
    """Extract hole-electron analysis descriptors."""
    result: dict[str, Any] = {}

    patterns: dict[str, str] = {
        "D_index": rf"D\s+index[=:\s]+({FLOAT_PATTERN})",
        "Sr": rf"Sr[=:\s]+({FLOAT_PATTERN})",
        "t_index": rf"t\s+index[=:\s]+({FLOAT_PATTERN})",
        "H_index": rf"H\s+index[=:\s]+({FLOAT_PATTERN})",
        "E_index": rf"E\s+index[=:\s]+({FLOAT_PATTERN})",
        "HDI": rf"HDI[=:\s]+({FLOAT_PATTERN})",
        "EDI": rf"EDI[=:\s]+({FLOAT_PATTERN})",
    }

    for key, pat in patterns.items():
        if match := re.search(pat, stdout, re.IGNORECASE):
            result[key] = float(match[1])

    centroid_pat = (
        rf"(hole|electron)\s+centroid.*?"
        rf"({FLOAT_PATTERN})\s+({FLOAT_PATTERN})\s+({FLOAT_PATTERN})"
    )
    centroids: dict[str, tuple[float, float, float]] = {}
    for match in re.finditer(centroid_pat, stdout, re.IGNORECASE):
        key = f"{match[1].lower()}_centroid"
        centroids[key] = (
            float(match[2]),
            float(match[3]),
            float(match[4]),
        )

    required = {
        "H_index",
        "E_index",
        "t_index",
        "EDI",
        "HDI",
        "Sr",
        "D_index",
    }
    if (
        required.issubset(result)
        and "hole_centroid" in centroids
        and "electron_centroid" in centroids
    ):
        return HoleElectron(
            hole_id=result["H_index"],
            electron_id=result["E_index"],
            transition_index=result["t_index"],
            electron_delocalisation_index=result["EDI"],
            hole_delocalisation_index=result["HDI"],
            Sr=result["Sr"],
            d_index=result["D_index"],
            hole_centroid=centroids["hole_centroid"],
            electron_centroid=centroids["electron_centroid"],
        )
    return None

parse_lambda_index(stdout) staticmethod

Extract Lambda diagnostic for each excited state.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_lambda_index(stdout: str) -> list[LambdaIndex]:
    """Extract Lambda diagnostic for each excited state."""
    pattern = (
        rf"(?:State|Excited state)\s+(\d+).*?"
        rf"Lambda[=:\s]+({FLOAT_PATTERN})"
    )
    return [
        LambdaIndex(state_id=int(match[1]), lambda_index=float(match[2]))
        for match in re.finditer(pattern, stdout, re.IGNORECASE)
    ]

FuzzySpaceParser

Bases: OutputParser

Parser for fuzzy atomic space analysis output.

Source code in src/pymultiwfn/analysis/parsers.py 
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class FuzzySpaceParser(OutputParser):
    """Parser for fuzzy atomic space analysis output."""

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        results: list[ParsedMultiwfnResult] = []
        results.extend(cls.parse_atomic_properties(stdout))
        results.extend(cls.parse_delocalization_indices(stdout))
        results.extend(cls.parse_aromaticity_index(stdout))
        return results

    @staticmethod
    def parse_atomic_properties(
        stdout: str,
    ) -> list[FuzzyAtomicProperty]:
        """Extract per-atom integrated properties."""
        atoms: dict[int, dict[str, float]] = {}

        pop_pattern = (
            rf"Atom\s+(\d+)\s*\([^)]+\)\s*:?\s+(?:population|integral)"
            rf"[=:\s]+({FLOAT_PATTERN})"
        )
        for match in re.finditer(pop_pattern, stdout, re.IGNORECASE):
            idx = int(match[1])
            atoms.setdefault(idx, {})["population"] = float(match[2])

        dip_pattern = (
            rf"Atomic dipole of atom\s+(\d+).*?"
            rf"X=\s*({FLOAT_PATTERN})\s+"
            rf"Y=\s*({FLOAT_PATTERN})\s+"
            rf"Z=\s*({FLOAT_PATTERN})"
        )
        for match in re.finditer(dip_pattern, stdout, re.IGNORECASE):
            idx = int(match[1])
            atoms.setdefault(idx, {}).update(
                {
                    "dipole_x": float(match[2]),
                    "dipole_y": float(match[3]),
                    "dipole_z": float(match[4]),
                }
            )

        vol_pattern = rf"Atom\s+(\d+).*?volume[=:\s]+({FLOAT_PATTERN})"
        for match in re.finditer(vol_pattern, stdout, re.IGNORECASE):
            idx = int(match[1])
            atoms.setdefault(idx, {})["volume"] = float(match[2])

        return [
            FuzzyAtomicProperty(atom_id=atom_id, **props)
            for atom_id, props in atoms.items()
        ]

    @staticmethod
    def parse_delocalization_indices(
        stdout: str,
    ) -> list[DelocalizationIndex]:
        """Extract delocalization indices."""
        indices: list[DelocalizationIndex] = []

        di_pattern = (
            rf"Delocalization index.*?atom\s+(\d+).*?atom\s+(\d+)"
            rf".*?:\s+({FLOAT_PATTERN})"
        )

        for match in re.finditer(di_pattern, stdout, re.IGNORECASE):
            a1, a2 = int(match[1]), int(match[2])
            if a1 > a2:
                a1, a2 = a2, a1
            indices.append(
                DelocalizationIndex(
                    atom1_id=a1, atom2_id=a2, index=float(match[3])
                )
            )

        return indices

    @staticmethod
    def parse_aromaticity_index(stdout: str) -> list[AromaticityIndex]:
        """Extract aromaticity indices (PDI, FLU, FLU-pi, MCI, ITA)."""
        result: list[AromaticityIndex] = []

        index_patterns: dict[str, str] = {
            "PDI": rf"PDI[=:\s]+({FLOAT_PATTERN})",
            "FLU": rf"FLU[=:\s]+({FLOAT_PATTERN})",
            "FLU_pi": rf"FLU.*?pi[=:\s]+({FLOAT_PATTERN})",
            "MCI": rf"MCI[=:\s]+({FLOAT_PATTERN})",
            "Iring": rf"Iring[=:\s]+({FLOAT_PATTERN})",
            "ITA": rf"ITA[=:\s]+({FLOAT_PATTERN})",
            "PLR": rf"PLR[=:\s]+({FLOAT_PATTERN})",
        }

        for name, pat in index_patterns.items():
            if match := re.search(pat, stdout, re.IGNORECASE):
                result.append(
                    AromaticityIndex(index_name=name, value=float(match[1]))
                )

        return result

parse_aromaticity_index(stdout) staticmethod

Extract aromaticity indices (PDI, FLU, FLU-pi, MCI, ITA).

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_aromaticity_index(stdout: str) -> list[AromaticityIndex]:
    """Extract aromaticity indices (PDI, FLU, FLU-pi, MCI, ITA)."""
    result: list[AromaticityIndex] = []

    index_patterns: dict[str, str] = {
        "PDI": rf"PDI[=:\s]+({FLOAT_PATTERN})",
        "FLU": rf"FLU[=:\s]+({FLOAT_PATTERN})",
        "FLU_pi": rf"FLU.*?pi[=:\s]+({FLOAT_PATTERN})",
        "MCI": rf"MCI[=:\s]+({FLOAT_PATTERN})",
        "Iring": rf"Iring[=:\s]+({FLOAT_PATTERN})",
        "ITA": rf"ITA[=:\s]+({FLOAT_PATTERN})",
        "PLR": rf"PLR[=:\s]+({FLOAT_PATTERN})",
    }

    for name, pat in index_patterns.items():
        if match := re.search(pat, stdout, re.IGNORECASE):
            result.append(
                AromaticityIndex(index_name=name, value=float(match[1]))
            )

    return result

parse_atomic_properties(stdout) staticmethod

Extract per-atom integrated properties.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_atomic_properties(
    stdout: str,
) -> list[FuzzyAtomicProperty]:
    """Extract per-atom integrated properties."""
    atoms: dict[int, dict[str, float]] = {}

    pop_pattern = (
        rf"Atom\s+(\d+)\s*\([^)]+\)\s*:?\s+(?:population|integral)"
        rf"[=:\s]+({FLOAT_PATTERN})"
    )
    for match in re.finditer(pop_pattern, stdout, re.IGNORECASE):
        idx = int(match[1])
        atoms.setdefault(idx, {})["population"] = float(match[2])

    dip_pattern = (
        rf"Atomic dipole of atom\s+(\d+).*?"
        rf"X=\s*({FLOAT_PATTERN})\s+"
        rf"Y=\s*({FLOAT_PATTERN})\s+"
        rf"Z=\s*({FLOAT_PATTERN})"
    )
    for match in re.finditer(dip_pattern, stdout, re.IGNORECASE):
        idx = int(match[1])
        atoms.setdefault(idx, {}).update(
            {
                "dipole_x": float(match[2]),
                "dipole_y": float(match[3]),
                "dipole_z": float(match[4]),
            }
        )

    vol_pattern = rf"Atom\s+(\d+).*?volume[=:\s]+({FLOAT_PATTERN})"
    for match in re.finditer(vol_pattern, stdout, re.IGNORECASE):
        idx = int(match[1])
        atoms.setdefault(idx, {})["volume"] = float(match[2])

    return [
        FuzzyAtomicProperty(atom_id=atom_id, **props)
        for atom_id, props in atoms.items()
    ]

parse_delocalization_indices(stdout) staticmethod

Extract delocalization indices.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_delocalization_indices(
    stdout: str,
) -> list[DelocalizationIndex]:
    """Extract delocalization indices."""
    indices: list[DelocalizationIndex] = []

    di_pattern = (
        rf"Delocalization index.*?atom\s+(\d+).*?atom\s+(\d+)"
        rf".*?:\s+({FLOAT_PATTERN})"
    )

    for match in re.finditer(di_pattern, stdout, re.IGNORECASE):
        a1, a2 = int(match[1]), int(match[2])
        if a1 > a2:
            a1, a2 = a2, a1
        indices.append(
            DelocalizationIndex(
                atom1_id=a1, atom2_id=a2, index=float(match[3])
            )
        )

    return indices

OrbitalCompositionParser

Bases: OutputParser

Parser for orbital composition analysis (Menu 8).

Source code in src/pymultiwfn/analysis/parsers.py 
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class OrbitalCompositionParser(OutputParser):
    """Parser for orbital composition analysis (Menu 8)."""

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        case_map: dict[Menu, list] = {
            Menu.LOBA_OXIDATION_STATE: [cls.parse_oxidation_states],
        }
        parsers = case_map.get(analysis, [cls.parse])
        return cls._collect(stdout, parsers)

    @staticmethod
    def parse(stdout: str) -> list[OrbitalComponent]:
        """Extract orbital composition data."""
        orbitals: list[OrbitalComponent] = []

        orb_pattern = (
            rf"Orbital\s+(\d+)\s+Occ=\s*({FLOAT_PATTERN})\s+"
            rf"E=\s*({FLOAT_PATTERN})"
        )
        contrib_pattern = (
            rf"([A-Za-z]+)\s+(\d+)\s+.*?:\s+({FLOAT_PATTERN})\s*%"
        )
        contrib_pattern2 = rf"(\d+)\s*\([A-Za-z]+\s*\)\s+({FLOAT_PATTERN})\s*%"

        current_orb: OrbitalComponent | None = None
        for line in stdout.split("\n"):
            if match := re.search(orb_pattern, line):
                if current_orb is not None:
                    orbitals.append(current_orb)
                current_orb = OrbitalComponent(
                    orbital_id=int(match[1]),
                    occupation=float(match[2]),
                    energy=float(match[3]),
                    contributions=[],
                )
            elif current_orb is not None:
                if match := re.search(contrib_pattern, line):
                    label = f"{match[1]}{match[2]}"
                    current_orb.contributions.append(
                        OrbitalContribution(
                            label=label, percentage=float(match[3])
                        )
                    )
                elif match := re.search(contrib_pattern2, line):
                    current_orb.contributions.append(
                        OrbitalContribution(
                            label=f"atom_{match[1]}",
                            percentage=float(match[2]),
                        )
                    )

        if current_orb is not None:
            orbitals.append(current_orb)
        return orbitals

    @staticmethod
    def parse_oxidation_states(stdout: str) -> list[OxidationState]:
        """Extract LOBA oxidation states."""
        pattern = (
            rf"Atom\s+(\d+)\s*\([A-Za-z]+\s*\).*?"
            rf"oxidation state.*?({FLOAT_PATTERN})"
        )
        return [
            OxidationState(
                atom_id=int(match[1]),
                oxidation_state=int(round(float(match[2]))),
            )
            for match in re.finditer(pattern, stdout, re.IGNORECASE)
        ]

parse(stdout) staticmethod

Extract orbital composition data.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse(stdout: str) -> list[OrbitalComponent]:
    """Extract orbital composition data."""
    orbitals: list[OrbitalComponent] = []

    orb_pattern = (
        rf"Orbital\s+(\d+)\s+Occ=\s*({FLOAT_PATTERN})\s+"
        rf"E=\s*({FLOAT_PATTERN})"
    )
    contrib_pattern = (
        rf"([A-Za-z]+)\s+(\d+)\s+.*?:\s+({FLOAT_PATTERN})\s*%"
    )
    contrib_pattern2 = rf"(\d+)\s*\([A-Za-z]+\s*\)\s+({FLOAT_PATTERN})\s*%"

    current_orb: OrbitalComponent | None = None
    for line in stdout.split("\n"):
        if match := re.search(orb_pattern, line):
            if current_orb is not None:
                orbitals.append(current_orb)
            current_orb = OrbitalComponent(
                orbital_id=int(match[1]),
                occupation=float(match[2]),
                energy=float(match[3]),
                contributions=[],
            )
        elif current_orb is not None:
            if match := re.search(contrib_pattern, line):
                label = f"{match[1]}{match[2]}"
                current_orb.contributions.append(
                    OrbitalContribution(
                        label=label, percentage=float(match[3])
                    )
                )
            elif match := re.search(contrib_pattern2, line):
                current_orb.contributions.append(
                    OrbitalContribution(
                        label=f"atom_{match[1]}",
                        percentage=float(match[2]),
                    )
                )

    if current_orb is not None:
        orbitals.append(current_orb)
    return orbitals

parse_oxidation_states(stdout) staticmethod

Extract LOBA oxidation states.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_oxidation_states(stdout: str) -> list[OxidationState]:
    """Extract LOBA oxidation states."""
    pattern = (
        rf"Atom\s+(\d+)\s*\([A-Za-z]+\s*\).*?"
        rf"oxidation state.*?({FLOAT_PATTERN})"
    )
    return [
        OxidationState(
            atom_id=int(match[1]),
            oxidation_state=int(round(float(match[2]))),
        )
        for match in re.finditer(pattern, stdout, re.IGNORECASE)
    ]

OutputParser

Base class for output parsers.

Subclasses must implement :meth:parse_for_result which receives the :class:Menu enum and raw stdout, and returns a list of :class:ParsedMultiwfnResult instances.

Source code in src/pymultiwfn/analysis/parsers.py 
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class OutputParser:
    """Base class for output parsers.

    Subclasses must implement :meth:`parse_for_result` which receives
    the :class:`Menu` enum and raw stdout, and returns a list of
    :class:`ParsedMultiwfnResult` instances.
    """

    # Type alias for callables used in case maps.  Each callable
    # accepts ``stdout`` and returns either a single result, a list of
    # results, or ``None``.
    _Parser = Any  # Callable[[str], ParsedMultiwfnResult | list | None]

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        """Dispatch to the appropriate static helpers and return results.

        Subclasses override this to call their specific ``parse_*``
        methods and return a flat list.
        """
        raise NotImplementedError

    @staticmethod
    def _collect(
        stdout: str,
        parsers: list[Any],
    ) -> list[ParsedMultiwfnResult]:
        """Run *parsers* against *stdout* and flatten into a single list.

        Each entry in *parsers* is a callable ``(str) -> T`` where *T*
        may be:

        * a single :class:`ParsedMultiwfnResult` — appended directly
        * a ``list`` of results — extended into the output
        * ``None`` — skipped

        For dataclasses whose "empty" state is meaningful (e.g.
        ``Spectrum`` with no frequencies), the caller should wrap the
        parser in a lambda that returns ``None`` when empty.
        """
        results: list[ParsedMultiwfnResult] = []
        for fn in parsers:
            value = fn(stdout)
            if value is None:
                continue
            if isinstance(value, list):
                results.extend(value)
            else:
                results.append(value)
        return results

parse_for_result(analysis, stdout) classmethod

Dispatch to the appropriate static helpers and return results.

Subclasses override this to call their specific parse_* methods and return a flat list.

Source code in src/pymultiwfn/analysis/parsers.py 
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@classmethod
def parse_for_result(
    cls,
    analysis: Menu,
    stdout: str,
) -> list[ParsedMultiwfnResult]:
    """Dispatch to the appropriate static helpers and return results.

    Subclasses override this to call their specific ``parse_*``
    methods and return a flat list.
    """
    raise NotImplementedError

ParserRoute

Routing from Menu enums to OutputParser classes.

Source code in src/pymultiwfn/analysis/parsers.py 
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class ParserRoute:
    """Routing from Menu enums to OutputParser classes."""

    ROUTE_TABLE: dict[Menu, type[OutputParser]] = {
        # menu 0 - View Structure
        # Menu.VIEW_STRUCTURE: ViewStructureParser,
        # Menu 7 — charges
        Menu.HIRSHFELD_CHARGE: ChargeParser,
        Menu.VDD_POPULATION: ChargeParser,
        Menu.MULLIKEN_POPULATION: ChargeParser,
        Menu.LOWDIN_POPULATION: ChargeParser,
        Menu.SCPA_POPULATION: ChargeParser,
        Menu.STOUT_POLITZER_POPULATION: ChargeParser,
        Menu.BICKELHAUPT_POPULATION: ChargeParser,
        Menu.BECKE_CHARGE: ChargeParser,
        Menu.ADCH_CHARGE: ChargeParser,
        Menu.CHELPG_CHARGE: ChargeParser,
        Menu.MK_CHARGE: ChargeParser,
        Menu.AIM_CHARGE: ChargeParser,
        Menu.HIRSHFELD_I_CHARGE: ChargeParser,
        Menu.CM5_CHARGE: ChargeParser,
        Menu.EEM_CHARGE: ChargeParser,
        Menu.RESP_CHARGE: ChargeParser,
        Menu.GASTEIGER_CHARGE: ChargeParser,
        Menu.MBIS_CHARGE: ChargeParser,
        Menu.DDEC_CHARGE: ChargeParser,
        # Menu 8 — orbital composition
        Menu.ORBITAL_COMPOSITION_MULLIKEN: OrbitalCompositionParser,
        Menu.ORBITAL_COMPOSITION_SCPA: OrbitalCompositionParser,
        Menu.ORBITAL_COMPOSITION_STOUT_POLITZER: OrbitalCompositionParser,
        Menu.ORBITAL_COMPOSITION_FRAGMENT_MULLIKEN: OrbitalCompositionParser,
        Menu.ORBITAL_COMPOSITION_FRAGMENT_STOUT: OrbitalCompositionParser,
        Menu.ORBITAL_COMPOSITION_FRAGMENT_SCPA: OrbitalCompositionParser,
        Menu.ORBITAL_COMPOSITION_NAO: OrbitalCompositionParser,
        Menu.ORBITAL_COMPOSITION_HIRSHFELD: OrbitalCompositionParser,
        Menu.ORBITAL_COMPOSITION_BECKE: OrbitalCompositionParser,
        Menu.LOBA_OXIDATION_STATE: OrbitalCompositionParser,
        # Menu 9 — bond orders
        Menu.MAYER_BOND_ORDER: BondOrderParser,
        Menu.WIBERG_BOND_ORDER: BondOrderParser,
        Menu.MULLIKEN_BOND_ORDER: BondOrderParser,
        Menu.FUZZY_BOND_ORDER: BondOrderParser,
        Menu.LAPLACIAN_BOND_ORDER: BondOrderParser,
        Menu.IBSI_ANALYSIS: BondOrderParser,
        Menu.MULTICENTER_BOND_ORDER: BondOrderParser,
        Menu.MULTICENTER_BOND_ORDER_NAO: BondOrderParser,
        Menu.MULLIKEN_BOND_ORDER_DECOMPOSE: BondOrderParser,
        Menu.ORBITAL_PERTURBED_MAYER: BondOrderParser,
        Menu.WIBERG_DECOMPOSITION: BondOrderParser,
        Menu.AV1245_INDEX: FuzzySpaceParser,
        # Menu 2 — topology
        Menu.TOPOLOGY_SEARCH_CPS: CriticalPointParser,
        Menu.TOPOLOGY_GENERATE_PATHS: CriticalPointParser,
        Menu.TOPOLOGY_ANALYSIS_COMPLETE: CriticalPointParser,
        Menu.TOPOLOGY_ESP_ANALYSIS: CriticalPointParser,
        Menu.TOPOLOGY_LOL_ANALYSIS: CriticalPointParser,
        Menu.TOPOLOGY_ELF_ANALYSIS: CriticalPointParser,
        Menu.TOPOLOGY_LAPLACIAN_ANALYSIS: CriticalPointParser,
        Menu.TOPOLOGY_SEARCH_BCP: CriticalPointParser,
        Menu.TOPOLOGY_SEARCH_RCP: CriticalPointParser,
        Menu.TOPOLOGY_SEARCH_CCP: CriticalPointParser,
        # Menu 10 — density of states
        Menu.PLOT_DOS: DOSParser,
        Menu.PLOT_PDOS: DOSParser,
        Menu.PLOT_OPDOS: DOSParser,
        Menu.PLOT_LDOS: DOSParser,
        Menu.PLOT_PHOTOELECTRON_SPECTRUM: DOSParser,
        Menu.PLOT_COHP: DOSParser,
        # Menu 11 — spectra
        Menu.PLOT_IR_SPECTRUM: SpectrumParser,
        Menu.PLOT_RAMAN_SPECTRUM: SpectrumParser,
        Menu.PLOT_UV_VIS_SPECTRUM: SpectrumParser,
        Menu.PLOT_ECD_SPECTRUM: SpectrumParser,
        Menu.PLOT_VCD_SPECTRUM: SpectrumParser,
        Menu.PLOT_ROA_SPECTRUM: SpectrumParser,
        Menu.PLOT_NMR_SPECTRUM: SpectrumParser,
        Menu.PLOT_FLUORESCENCE_SPECTRUM: SpectrumParser,
        Menu.PLOT_PVS: SpectrumParser,
        Menu.PREDICT_COLOR: SpectrumParser,
        # Menu 12 — surface analysis
        Menu.SURFACE_ANALYSIS_ESP: SurfaceParser,
        Menu.SURFACE_ANALYSIS_ALIE: SurfaceParser,
        Menu.SURFACE_AREA_VOLUME: SurfaceParser,
        Menu.BECKE_SURFACE: SurfaceParser,
        Menu.HIRSHFELD_SURFACE: SurfaceParser,
        Menu.SURFACE_EXTREMA: SurfaceParser,
        Menu.HIRSHFELD_SURFACE_FINGERPRINT: SurfaceParser,
        # Menu 15 — fuzzy atomic space
        Menu.FUZZY_INTEGRATE_PROPERTY: FuzzySpaceParser,
        Menu.ATOMIC_DIPOLE_MOMENTS: FuzzySpaceParser,
        Menu.ATOMIC_OVERLAP_MATRIX: FuzzySpaceParser,
        Menu.ATOMIC_VOLUME_POLARIZABILITY: FuzzySpaceParser,
        Menu.LOCALIZATION_DELOCALIZATION_INDEX: FuzzySpaceParser,
        Menu.PDI_AROMATICITY: FuzzySpaceParser,
        Menu.FLU_AROMATICITY: FuzzySpaceParser,
        Menu.FLU_PI_AROMATICITY: FuzzySpaceParser,
        Menu.MULTICENTER_DI: FuzzySpaceParser,
        Menu.ITA_AROMATICITY: FuzzySpaceParser,
        Menu.CONDENSED_LINEAR_RESPONSE: FuzzySpaceParser,
        Menu.PARA_LINEAR_RESPONSE: FuzzySpaceParser,
        Menu.IFDI_ANALYSIS: FuzzySpaceParser,
        Menu.FUZZY_INTEGRATE_OVERLAP: FuzzySpaceParser,
        # Menu 17 — basin analysis
        Menu.BASIN_ANALYSIS_AIM: BasinParser,
        Menu.BASIN_ANALYSIS_ELF: BasinParser,
        Menu.BASIN_INTEGRATE_PROPERTY: BasinParser,
        Menu.BASIN_ANALYSIS_ESP: BasinParser,
        Menu.BASIN_ANALYSIS_LOL: BasinParser,
        Menu.BASIN_ANALYSIS_LOL_ALPHA: BasinParser,
        Menu.BASIN_ANALYSIS_CUSTOM: BasinParser,
        # Menu 18 — excitation analysis
        Menu.HOLE_ELECTRON_ANALYSIS: ExcitationParser,
        Menu.CHARGE_TRANSFER_ANALYSIS: ExcitationParser,
        Menu.DELTA_R_INDEX: ExcitationParser,
        Menu.LAMBDA_INDEX: ExcitationParser,
        Menu.IFCT_ANALYSIS: ExcitationParser,
        Menu.CTS_ANALYSIS: ExcitationParser,
        # Menu 20 — weak interactions
        Menu.NCI_ANALYSIS: WeakInteractionParser,
        Menu.NCI_PROMOLECULAR: WeakInteractionParser,
        Menu.ANCI_ANALYSIS: WeakInteractionParser,
        Menu.IRI_ANALYSIS: WeakInteractionParser,
        Menu.DORI_ANALYSIS: WeakInteractionParser,
        Menu.VDW_POTENTIAL: WeakInteractionParser,
        Menu.IGM_ANALYSIS: WeakInteractionParser,
        Menu.IGMH_ANALYSIS: WeakInteractionParser,
        Menu.AIGM_ANALYSIS: WeakInteractionParser,
        Menu.MIGM_ANALYSIS: WeakInteractionParser,
        Menu.AMIGM_ANALYSIS: WeakInteractionParser,
        # Menu 21 — EDA
        Menu.EDA_FF: EDAParser,
        Menu.EDA_SBL: EDAParser,
        Menu.SOBEDA_ANALYSIS: EDAParser,
        Menu.DISPERSION_ATOMIC_CONTRIBUTION: EDAParser,
        # Menu 22 — CDFT
        Menu.CDFT_ANALYSIS: CDFTParser,
        Menu.FUKUI_FUNCTION: CDFTParser,
        Menu.DUAL_DESCRIPTOR: CDFTParser,
        Menu.CONDENSED_FUKUI: CDFTParser,
        Menu.LOCAL_HARDNESS: CDFTParser,
        Menu.LOCAL_IONIZATION_ENERGY: CDFTParser,
        # Menu 24 — polarizability
        Menu.PARSE_POLARIZABILITY: PolarizabilityParser,
        Menu.SOS_POLARIZABILITY: PolarizabilityParser,
        Menu.POLARIZABILITY_DENSITY: PolarizabilityParser,
        Menu.UNIT_SPHERE_POLARIZABILITY: PolarizabilityParser,
        # Menu 25 — aromaticity
        Menu.AICD_ANALYSIS: AromaticityParser,
        Menu.NICS_POINT: AromaticityParser,
        Menu.ICSS_ANALYSIS: AromaticityParser,
        Menu.NICS_SCAN: AromaticityParser,
        Menu.BIRD_INDEX: AromaticityParser,
        Menu.HOMA_INDEX: AromaticityParser,
        Menu.HOMAC_HOMER: AromaticityParser,
        Menu.STANGER_INDEX: AromaticityParser,
        Menu.NICS_1D_SCAN: AromaticityParser,
        Menu.NICS_2D_MAP: AromaticityParser,
        # Menu 6 — wavefunction info
        Menu.PRINT_ORBITAL_INFO: WavefunctionParser,
        Menu.PRINT_GTF_INFO: WavefunctionParser,
        Menu.PRINT_BASIS_INFO: WavefunctionParser,
        # Menu 5 — cube generation
        Menu.CUBE_DENSITY: CubeParser,
        Menu.CUBE_SPIN_DENSITY: CubeParser,
        Menu.CUBE_ELF: CubeParser,
        Menu.CUBE_LOL: CubeParser,
        Menu.CUBE_ESP: CubeParser,
        Menu.CUBE_LAPLACIAN: CubeParser,
        Menu.CUBE_GRADIENT_NORM: CubeParser,
        Menu.CUBE_KINETIC_G: CubeParser,
        Menu.CUBE_KINETIC_K: CubeParser,
        Menu.CUBE_ALIE: CubeParser,
        Menu.CUBE_RDG: CubeParser,
        Menu.CUBE_SIGN_LAMBDA2_RHO: CubeParser,
        Menu.CUBE_SOURCE_FUNCTION: CubeParser,
        Menu.CUBE_ORBITAL_WAVEFUNCTION: CubeParser,
        Menu.CUBE_FUKUI_MINUS: CubeParser,
        Menu.CUBE_FUKUI_PLUS: CubeParser,
        Menu.CUBE_DUAL_DESCRIPTOR: CubeParser,
        Menu.CUBE_PROMOLECULAR_DENSITY: CubeParser,
        Menu.CUBE_DEFORMATION_DENSITY: CubeParser,
        Menu.CUBE_DENSITY_HIGH: CubeParser,
        Menu.CUBE_ESP_HIGH: CubeParser,
        Menu.CUBE_ELF_HIGH: CubeParser,
        # Menu 100 — utilities
        Menu.GEOMETRY_PROPERTIES: UtilityParser,
        Menu.ELECTRIC_MULTIPOLE_MOMENTS: UtilityParser,
        Menu.BLA_BOA_ANALYSIS: UtilityParser,
    }

PolarizabilityParser

Bases: OutputParser

Parser for polarizability output.

Source code in src/pymultiwfn/analysis/parsers.py 
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class PolarizabilityParser(OutputParser):
    """Parser for polarizability output."""

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        return [cls.parse(stdout)]

    @staticmethod
    def parse(stdout: str) -> Polarizability:
        """Extract polarizability tensor data."""
        result = Polarizability()

        iso_pat = (
            rf"[Ii]sotropic.*?(?:alpha|polarizability)"
            rf".*?[=:\s]+({FLOAT_PATTERN})"
        )
        if match := re.search(iso_pat, stdout):
            result.isotropic = float(match[1])

        aniso_pat = rf"[Aa]nisotropy.*?[=:\s]+({FLOAT_PATTERN})"
        if match := re.search(aniso_pat, stdout):
            result.anisotropic = float(match[1])

        beta_pat = rf"[Bb]eta.*?total[=:\s]+({FLOAT_PATTERN})"
        if match := re.search(beta_pat, stdout):
            result.beta_total = float(match[1])

        gamma_pat = rf"[Gg]amma.*?(?:total|average)[=:\s]+({FLOAT_PATTERN})"
        if match := re.search(gamma_pat, stdout):
            result.gamma_total = float(match[1])

        components: dict[str, float] = {}
        for comp in ["xx", "xy", "xz", "yy", "yz", "zz"]:
            pat = rf"alpha[_\s]*{comp}[=:\s]+({FLOAT_PATTERN})"
            if match := re.search(pat, stdout, re.IGNORECASE):
                components[f"alpha_{comp}"] = float(match[1])

        if components:
            result.tensor = PolarizabilityTensor(
                alpha_xx=components.get("alpha_xx", 0.0),
                alpha_xy=components.get("alpha_xy", 0.0),
                alpha_xz=components.get("alpha_xz", 0.0),
                alpha_yy=components.get("alpha_yy", 0.0),
                alpha_yz=components.get("alpha_yz", 0.0),
                alpha_zz=components.get("alpha_zz", 0.0),
            )

        return result

parse(stdout) staticmethod

Extract polarizability tensor data.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse(stdout: str) -> Polarizability:
    """Extract polarizability tensor data."""
    result = Polarizability()

    iso_pat = (
        rf"[Ii]sotropic.*?(?:alpha|polarizability)"
        rf".*?[=:\s]+({FLOAT_PATTERN})"
    )
    if match := re.search(iso_pat, stdout):
        result.isotropic = float(match[1])

    aniso_pat = rf"[Aa]nisotropy.*?[=:\s]+({FLOAT_PATTERN})"
    if match := re.search(aniso_pat, stdout):
        result.anisotropic = float(match[1])

    beta_pat = rf"[Bb]eta.*?total[=:\s]+({FLOAT_PATTERN})"
    if match := re.search(beta_pat, stdout):
        result.beta_total = float(match[1])

    gamma_pat = rf"[Gg]amma.*?(?:total|average)[=:\s]+({FLOAT_PATTERN})"
    if match := re.search(gamma_pat, stdout):
        result.gamma_total = float(match[1])

    components: dict[str, float] = {}
    for comp in ["xx", "xy", "xz", "yy", "yz", "zz"]:
        pat = rf"alpha[_\s]*{comp}[=:\s]+({FLOAT_PATTERN})"
        if match := re.search(pat, stdout, re.IGNORECASE):
            components[f"alpha_{comp}"] = float(match[1])

    if components:
        result.tensor = PolarizabilityTensor(
            alpha_xx=components.get("alpha_xx", 0.0),
            alpha_xy=components.get("alpha_xy", 0.0),
            alpha_xz=components.get("alpha_xz", 0.0),
            alpha_yy=components.get("alpha_yy", 0.0),
            alpha_yz=components.get("alpha_yz", 0.0),
            alpha_zz=components.get("alpha_zz", 0.0),
        )

    return result

SpectrumParser

Bases: OutputParser

Parser for spectrum data.

Source code in src/pymultiwfn/analysis/parsers.py 
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class SpectrumParser(OutputParser):
    """Parser for spectrum data."""

    @classmethod
    def _parse_spectrum_or_none(cls, stdout: str) -> Spectrum | None:
        """Return parsed spectrum only if it contains data."""
        s = cls.parse(stdout)
        return (
            s if (s.frequencies or s.wavelengths or s.atom_indices) else None
        )

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        base: list = [cls._parse_spectrum_or_none, cls.parse_transitions]
        case_map: dict[Menu, list] = {
            Menu.PREDICT_COLOR: [*base, cls.parse_color],
        }
        parsers = case_map.get(analysis, base)
        return cls._collect(stdout, parsers)

    @staticmethod
    def parse(stdout: str) -> Spectrum:
        """Extract spectrum data (frequencies/wavelengths, intensities)."""
        spectrum: dict[str, list[float]] = {
            "frequencies": [],
            "intensities": [],
        }

        pattern1 = (
            rf"({FLOAT_PATTERN})\s+cm\^?-1.*?Intensity:\s+({FLOAT_PATTERN})"
        )
        pattern_uv = (
            rf"({FLOAT_PATTERN})\s+nm.*?(?:f=|Str[.=])\s*({FLOAT_PATTERN})"
        )
        pattern_nmr = rf"Atom\s+(\d+)\s*\([^)]+\)\s+shift:\s+({FLOAT_PATTERN})"
        pattern2 = rf"^\s+({FLOAT_PATTERN})\s+({FLOAT_PATTERN})\s*$"

        for match in re.finditer(pattern1, stdout):
            spectrum["frequencies"].append(float(match[1]))
            spectrum["intensities"].append(float(match[2]))

        if spectrum["frequencies"]:
            return Spectrum(
                frequencies=spectrum["frequencies"],
                intensities=spectrum["intensities"],
            )

        uv_data: dict[str, list[float]] = {
            "wavelengths": [],
            "intensities": [],
        }
        for match in re.finditer(pattern_uv, stdout):
            uv_data["wavelengths"].append(float(match[1]))
            uv_data["intensities"].append(float(match[2]))
        if uv_data["wavelengths"]:
            return Spectrum(
                wavelengths=uv_data["wavelengths"],
                intensities=uv_data["intensities"],
            )

        nmr_data: dict[str, list[float]] = {
            "atom_indices": [],
            "chemical_shifts": [],
        }
        for match in re.finditer(pattern_nmr, stdout):
            nmr_data["atom_indices"].append(float(match[1]))
            nmr_data["chemical_shifts"].append(float(match[2]))
        if nmr_data["atom_indices"]:
            return Spectrum(
                atom_indices=[int(x) for x in nmr_data["atom_indices"]],
                chemical_shifts=nmr_data["chemical_shifts"],
            )

        for line in stdout.split("\n"):
            if match2 := re.match(pattern2, line):
                spectrum["frequencies"].append(float(match2[1]))
                spectrum["intensities"].append(float(match2[2]))

        return Spectrum(
            frequencies=spectrum["frequencies"],
            intensities=spectrum["intensities"],
        )

    @staticmethod
    def parse_transitions(stdout: str) -> list[Transition]:
        """Extract discrete transition data."""
        transitions: list[Transition] = []
        pattern = (
            rf"Excited state\s+(\d+).*?E=\s*({FLOAT_PATTERN})\s*eV.*?"
            rf"lam=\s*({FLOAT_PATTERN})\s*nm.*?"
            rf"f=\s*({FLOAT_PATTERN})"
        )
        rot_pattern = rf"R.*?=\s*({FLOAT_PATTERN})"

        lines = stdout.split("\n")
        for i, line in enumerate(lines):
            if match := re.search(pattern, line):
                rot_strength = None
                combined = line
                if i + 1 < len(lines):
                    combined += lines[i + 1]
                if rot_match := re.search(rot_pattern, combined):
                    rot_strength = float(rot_match[1])
                transitions.append(
                    Transition(
                        state=int(match[1]),
                        energy_eV=float(match[2]),
                        wavelength_nm=float(match[3]),
                        osc_strength=float(match[4]),
                        rot_strength=rot_strength,
                    )
                )
        return transitions

    @staticmethod
    def parse_color(stdout: str) -> Color | None:
        """Extract predicted colour from PREDICT_COLOR output."""
        result: dict[str, Any] = {}
        for pat_name, pat in [
            ("X", rf"X=\s*({FLOAT_PATTERN})"),
            ("Y", rf"Y=\s*({FLOAT_PATTERN})"),
            ("Z", rf"Z=\s*({FLOAT_PATTERN})"),
            ("R", r"R=\s*(\d+)"),
            ("G", r"G=\s*(\d+)"),
            ("B", r"B=\s*(\d+)"),
        ]:
            if m := re.search(pat, stdout):
                result[pat_name] = (
                    int(m[1]) if pat_name in ("R", "G", "B") else float(m[1])
                )
        return Color(**result) if result else None

parse(stdout) staticmethod

Extract spectrum data (frequencies/wavelengths, intensities).

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse(stdout: str) -> Spectrum:
    """Extract spectrum data (frequencies/wavelengths, intensities)."""
    spectrum: dict[str, list[float]] = {
        "frequencies": [],
        "intensities": [],
    }

    pattern1 = (
        rf"({FLOAT_PATTERN})\s+cm\^?-1.*?Intensity:\s+({FLOAT_PATTERN})"
    )
    pattern_uv = (
        rf"({FLOAT_PATTERN})\s+nm.*?(?:f=|Str[.=])\s*({FLOAT_PATTERN})"
    )
    pattern_nmr = rf"Atom\s+(\d+)\s*\([^)]+\)\s+shift:\s+({FLOAT_PATTERN})"
    pattern2 = rf"^\s+({FLOAT_PATTERN})\s+({FLOAT_PATTERN})\s*$"

    for match in re.finditer(pattern1, stdout):
        spectrum["frequencies"].append(float(match[1]))
        spectrum["intensities"].append(float(match[2]))

    if spectrum["frequencies"]:
        return Spectrum(
            frequencies=spectrum["frequencies"],
            intensities=spectrum["intensities"],
        )

    uv_data: dict[str, list[float]] = {
        "wavelengths": [],
        "intensities": [],
    }
    for match in re.finditer(pattern_uv, stdout):
        uv_data["wavelengths"].append(float(match[1]))
        uv_data["intensities"].append(float(match[2]))
    if uv_data["wavelengths"]:
        return Spectrum(
            wavelengths=uv_data["wavelengths"],
            intensities=uv_data["intensities"],
        )

    nmr_data: dict[str, list[float]] = {
        "atom_indices": [],
        "chemical_shifts": [],
    }
    for match in re.finditer(pattern_nmr, stdout):
        nmr_data["atom_indices"].append(float(match[1]))
        nmr_data["chemical_shifts"].append(float(match[2]))
    if nmr_data["atom_indices"]:
        return Spectrum(
            atom_indices=[int(x) for x in nmr_data["atom_indices"]],
            chemical_shifts=nmr_data["chemical_shifts"],
        )

    for line in stdout.split("\n"):
        if match2 := re.match(pattern2, line):
            spectrum["frequencies"].append(float(match2[1]))
            spectrum["intensities"].append(float(match2[2]))

    return Spectrum(
        frequencies=spectrum["frequencies"],
        intensities=spectrum["intensities"],
    )

parse_color(stdout) staticmethod

Extract predicted colour from PREDICT_COLOR output.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_color(stdout: str) -> Color | None:
    """Extract predicted colour from PREDICT_COLOR output."""
    result: dict[str, Any] = {}
    for pat_name, pat in [
        ("X", rf"X=\s*({FLOAT_PATTERN})"),
        ("Y", rf"Y=\s*({FLOAT_PATTERN})"),
        ("Z", rf"Z=\s*({FLOAT_PATTERN})"),
        ("R", r"R=\s*(\d+)"),
        ("G", r"G=\s*(\d+)"),
        ("B", r"B=\s*(\d+)"),
    ]:
        if m := re.search(pat, stdout):
            result[pat_name] = (
                int(m[1]) if pat_name in ("R", "G", "B") else float(m[1])
            )
    return Color(**result) if result else None

parse_transitions(stdout) staticmethod

Extract discrete transition data.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_transitions(stdout: str) -> list[Transition]:
    """Extract discrete transition data."""
    transitions: list[Transition] = []
    pattern = (
        rf"Excited state\s+(\d+).*?E=\s*({FLOAT_PATTERN})\s*eV.*?"
        rf"lam=\s*({FLOAT_PATTERN})\s*nm.*?"
        rf"f=\s*({FLOAT_PATTERN})"
    )
    rot_pattern = rf"R.*?=\s*({FLOAT_PATTERN})"

    lines = stdout.split("\n")
    for i, line in enumerate(lines):
        if match := re.search(pattern, line):
            rot_strength = None
            combined = line
            if i + 1 < len(lines):
                combined += lines[i + 1]
            if rot_match := re.search(rot_pattern, combined):
                rot_strength = float(rot_match[1])
            transitions.append(
                Transition(
                    state=int(match[1]),
                    energy_eV=float(match[2]),
                    wavelength_nm=float(match[3]),
                    osc_strength=float(match[4]),
                    rot_strength=rot_strength,
                )
            )
    return transitions

SurfaceParser

Bases: OutputParser

Parser for molecular surface analysis output.

Source code in src/pymultiwfn/analysis/parsers.py 
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class SurfaceParser(OutputParser):
    """Parser for molecular surface analysis output."""

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        results: list[ParsedMultiwfnResult] = []
        surface = cls.parse(stdout)
        results.append(surface)
        results.extend(cls.parse_extrema(stdout))
        return results

    @staticmethod
    def parse(stdout: str) -> SurfaceAnalysis:
        """Extract surface analysis statistics."""
        result: dict[str, Any] = {}

        patterns: dict[str, str] = {
            "area": (
                rf"(?:Overall|Molecular)\s+"
                rf"surface\s+area.*?:\s+({FLOAT_PATTERN})"
            ),
            "volume": (
                rf"(?:Enclosed|Molecular)\s+"
                rf"volume.*?:\s+({FLOAT_PATTERN})"
            ),
            "V_S_plus": rf"V_S\+.*?:\s+({FLOAT_PATTERN})",
            "V_S_minus": rf"V_S-.*?:\s+({FLOAT_PATTERN})",
            "sigma2_total": rf"sigma\^?2_?tot.*?:\s+({FLOAT_PATTERN})",
            "nu": rf"[Nn]u.*?:\s+({FLOAT_PATTERN})",
            "Pi": rf"Pi\s*:\s+({FLOAT_PATTERN})",
            "V_S_max": rf"Global.*?maximum.*?:\s+({FLOAT_PATTERN})",
            "V_S_min": rf"Global.*?minimum.*?:\s+({FLOAT_PATTERN})",
            "balance": rf"Balance.*?:\s+({FLOAT_PATTERN})",
        }

        for key, pat in patterns.items():
            if match := re.search(pat, stdout, re.IGNORECASE):
                result[key] = float(match[1])

        return SurfaceAnalysis(**result)

    @staticmethod
    def parse_extrema(stdout: str) -> list[SurfaceExtremum]:
        """Extract surface extrema (minima and maxima)."""
        extrema: list[SurfaceExtremum] = []
        pattern = (
            rf"Local\s+(min\w*|max\w*)\s+(\d+)\s*:\s+({FLOAT_PATTERN})"
            rf"\s+at\s+({FLOAT_PATTERN})\s+({FLOAT_PATTERN})\s+"
            rf"({FLOAT_PATTERN})"
        )
        for match in re.finditer(pattern, stdout, re.IGNORECASE):
            ext_type: Literal["min", "max"] = (
                "min" if "min" in match[1].lower() else "max"
            )
            extrema.append(
                SurfaceExtremum(
                    type=ext_type,
                    index=int(match[2]),
                    value=float(match[3]),
                    x=float(match[4]),
                    y=float(match[5]),
                    z=float(match[6]),
                )
            )
        return extrema

parse(stdout) staticmethod

Extract surface analysis statistics.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse(stdout: str) -> SurfaceAnalysis:
    """Extract surface analysis statistics."""
    result: dict[str, Any] = {}

    patterns: dict[str, str] = {
        "area": (
            rf"(?:Overall|Molecular)\s+"
            rf"surface\s+area.*?:\s+({FLOAT_PATTERN})"
        ),
        "volume": (
            rf"(?:Enclosed|Molecular)\s+"
            rf"volume.*?:\s+({FLOAT_PATTERN})"
        ),
        "V_S_plus": rf"V_S\+.*?:\s+({FLOAT_PATTERN})",
        "V_S_minus": rf"V_S-.*?:\s+({FLOAT_PATTERN})",
        "sigma2_total": rf"sigma\^?2_?tot.*?:\s+({FLOAT_PATTERN})",
        "nu": rf"[Nn]u.*?:\s+({FLOAT_PATTERN})",
        "Pi": rf"Pi\s*:\s+({FLOAT_PATTERN})",
        "V_S_max": rf"Global.*?maximum.*?:\s+({FLOAT_PATTERN})",
        "V_S_min": rf"Global.*?minimum.*?:\s+({FLOAT_PATTERN})",
        "balance": rf"Balance.*?:\s+({FLOAT_PATTERN})",
    }

    for key, pat in patterns.items():
        if match := re.search(pat, stdout, re.IGNORECASE):
            result[key] = float(match[1])

    return SurfaceAnalysis(**result)

parse_extrema(stdout) staticmethod

Extract surface extrema (minima and maxima).

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_extrema(stdout: str) -> list[SurfaceExtremum]:
    """Extract surface extrema (minima and maxima)."""
    extrema: list[SurfaceExtremum] = []
    pattern = (
        rf"Local\s+(min\w*|max\w*)\s+(\d+)\s*:\s+({FLOAT_PATTERN})"
        rf"\s+at\s+({FLOAT_PATTERN})\s+({FLOAT_PATTERN})\s+"
        rf"({FLOAT_PATTERN})"
    )
    for match in re.finditer(pattern, stdout, re.IGNORECASE):
        ext_type: Literal["min", "max"] = (
            "min" if "min" in match[1].lower() else "max"
        )
        extrema.append(
            SurfaceExtremum(
                type=ext_type,
                index=int(match[2]),
                value=float(match[3]),
                x=float(match[4]),
                y=float(match[5]),
                z=float(match[6]),
            )
        )
    return extrema

UtilityParser

Bases: OutputParser

Parser for utility function outputs.

Source code in src/pymultiwfn/analysis/parsers.py 
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class UtilityParser(OutputParser):
    """Parser for utility function outputs."""

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        case_map: dict[Menu, list] = {
            Menu.GEOMETRY_PROPERTIES: [
                cls.parse_bond_lengths,
                cls.parse_bond_angles,
                cls.parse_dihedral_angles,
            ],
            Menu.ELECTRIC_MULTIPOLE_MOMENTS: [
                cls.parse_dipole_moments,
                cls.parse_quadrupole_moments,
            ],
            Menu.BLA_BOA_ANALYSIS: [cls.parse_bla_boa],
        }
        default = [
            cls.parse_bond_lengths,
            cls.parse_bond_angles,
            cls.parse_dihedral_angles,
            cls.parse_dipole_moments,
            cls.parse_coordination_numbers,
        ]
        parsers = case_map.get(analysis, default)
        return cls._collect(stdout, parsers)

    @staticmethod
    def parse_bond_lengths(stdout: str) -> list[BondLength]:
        """Extract bond length information."""
        bl_pattern = (
            rf"Bond length.*?atom\s+(\d+).*?(?:and|atom)\s+(\d+).*?:\s+"
            rf"({FLOAT_PATTERN})"
        )
        return [
            BondLength(
                atom1_id=int(match[1]),
                atom2_id=int(match[2]),
                length=float(match[3]),
            )
            for match in re.finditer(bl_pattern, stdout, re.IGNORECASE)
        ]

    @staticmethod
    def parse_bond_angles(stdout: str) -> list[BondAngle]:
        """Extract bond angle information."""
        ang_pattern = (
            rf"[Aa]ngle\s+(\d+)\s*-\s*(\d+)\s*-\s*(\d+)\s*:\s+"
            rf"({FLOAT_PATTERN})"
        )
        return [
            BondAngle(
                atom1_id=int(match[1]),
                atom2_id=int(match[2]),
                atom3_id=int(match[3]),
                angle=float(match[4]),
            )
            for match in re.finditer(ang_pattern, stdout)
        ]

    @staticmethod
    def parse_dihedral_angles(stdout: str) -> list[DihedralAngle]:
        """Extract dihedral angle information."""
        dih_pattern = (
            rf"[Dd]ihedral\s+(\d+)\s*-\s*(\d+)\s*-\s*(\d+)\s*-\s*(\d+)"
            rf"\s*:\s+({FLOAT_PATTERN})"
        )
        return [
            DihedralAngle(
                atom1_id=int(match[1]),
                atom2_id=int(match[2]),
                atom3_id=int(match[3]),
                atom4_id=int(match[4]),
                angle=float(match[5]),
            )
            for match in re.finditer(dih_pattern, stdout)
        ]

    @staticmethod
    def parse_dipole_moments(stdout: str) -> DipoleMoment | None:
        """Extract electric dipole moment."""
        dip_pat = (
            rf"[Dd]ipole.*?X[=:\s]+({FLOAT_PATTERN})\s+"
            rf"Y[=:\s]+({FLOAT_PATTERN})\s+Z[=:\s]+({FLOAT_PATTERN})"
        )
        if match := re.search(dip_pat, stdout):
            return DipoleMoment(
                x=float(match[1]),
                y=float(match[2]),
                z=float(match[3]),
            )
        return None

    @staticmethod
    def parse_quadrupole_moments(stdout: str) -> QuadrupoleMoment | None:
        """Extract electric quadrupole moment."""
        moments: dict[str, float] = {}
        for comp in ["XX", "XY", "XZ", "YY", "YZ", "ZZ"]:
            pat = rf"[Qq]uadrupole.*?{comp}[=:\s]+({FLOAT_PATTERN})"
            if m := re.search(pat, stdout):
                moments[comp] = float(m[1])

        if moments:
            return QuadrupoleMoment(
                xx=moments.get("XX"),
                xy=moments.get("XY"),
                xz=moments.get("XZ"),
                yy=moments.get("YY"),
                yz=moments.get("YZ"),
                zz=moments.get("ZZ"),
            )
        return None

    @staticmethod
    def parse_coordination_numbers(
        stdout: str,
    ) -> list[CoordinationNumber]:
        """Extract atomic coordination numbers."""
        pattern = rf"Atom\s+(\d+).*?coordination.*?[=:\s]+({FLOAT_PATTERN})"
        return [
            CoordinationNumber(
                atom_id=int(match[1]),
                coordination_number=float(match[2]),
            )
            for match in re.finditer(pattern, stdout, re.IGNORECASE)
        ]

    @staticmethod
    def parse_bla_boa(stdout: str) -> BLA_BOA:
        """Extract Bond length alternation and bond order alternation."""
        bla = None
        boa = None

        bla_pat = rf"BLA[=:\s]+({FLOAT_PATTERN})"
        if match := re.search(bla_pat, stdout, re.IGNORECASE):
            bla = float(match[1])

        boa_pat = rf"BOA[=:\s]+({FLOAT_PATTERN})"
        if match := re.search(boa_pat, stdout, re.IGNORECASE):
            boa = float(match[1])

        return BLA_BOA(bla=bla, boa=boa)

parse_bla_boa(stdout) staticmethod

Extract Bond length alternation and bond order alternation.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_bla_boa(stdout: str) -> BLA_BOA:
    """Extract Bond length alternation and bond order alternation."""
    bla = None
    boa = None

    bla_pat = rf"BLA[=:\s]+({FLOAT_PATTERN})"
    if match := re.search(bla_pat, stdout, re.IGNORECASE):
        bla = float(match[1])

    boa_pat = rf"BOA[=:\s]+({FLOAT_PATTERN})"
    if match := re.search(boa_pat, stdout, re.IGNORECASE):
        boa = float(match[1])

    return BLA_BOA(bla=bla, boa=boa)

parse_bond_angles(stdout) staticmethod

Extract bond angle information.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_bond_angles(stdout: str) -> list[BondAngle]:
    """Extract bond angle information."""
    ang_pattern = (
        rf"[Aa]ngle\s+(\d+)\s*-\s*(\d+)\s*-\s*(\d+)\s*:\s+"
        rf"({FLOAT_PATTERN})"
    )
    return [
        BondAngle(
            atom1_id=int(match[1]),
            atom2_id=int(match[2]),
            atom3_id=int(match[3]),
            angle=float(match[4]),
        )
        for match in re.finditer(ang_pattern, stdout)
    ]

parse_bond_lengths(stdout) staticmethod

Extract bond length information.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_bond_lengths(stdout: str) -> list[BondLength]:
    """Extract bond length information."""
    bl_pattern = (
        rf"Bond length.*?atom\s+(\d+).*?(?:and|atom)\s+(\d+).*?:\s+"
        rf"({FLOAT_PATTERN})"
    )
    return [
        BondLength(
            atom1_id=int(match[1]),
            atom2_id=int(match[2]),
            length=float(match[3]),
        )
        for match in re.finditer(bl_pattern, stdout, re.IGNORECASE)
    ]

parse_coordination_numbers(stdout) staticmethod

Extract atomic coordination numbers.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_coordination_numbers(
    stdout: str,
) -> list[CoordinationNumber]:
    """Extract atomic coordination numbers."""
    pattern = rf"Atom\s+(\d+).*?coordination.*?[=:\s]+({FLOAT_PATTERN})"
    return [
        CoordinationNumber(
            atom_id=int(match[1]),
            coordination_number=float(match[2]),
        )
        for match in re.finditer(pattern, stdout, re.IGNORECASE)
    ]

parse_dihedral_angles(stdout) staticmethod

Extract dihedral angle information.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_dihedral_angles(stdout: str) -> list[DihedralAngle]:
    """Extract dihedral angle information."""
    dih_pattern = (
        rf"[Dd]ihedral\s+(\d+)\s*-\s*(\d+)\s*-\s*(\d+)\s*-\s*(\d+)"
        rf"\s*:\s+({FLOAT_PATTERN})"
    )
    return [
        DihedralAngle(
            atom1_id=int(match[1]),
            atom2_id=int(match[2]),
            atom3_id=int(match[3]),
            atom4_id=int(match[4]),
            angle=float(match[5]),
        )
        for match in re.finditer(dih_pattern, stdout)
    ]

parse_dipole_moments(stdout) staticmethod

Extract electric dipole moment.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_dipole_moments(stdout: str) -> DipoleMoment | None:
    """Extract electric dipole moment."""
    dip_pat = (
        rf"[Dd]ipole.*?X[=:\s]+({FLOAT_PATTERN})\s+"
        rf"Y[=:\s]+({FLOAT_PATTERN})\s+Z[=:\s]+({FLOAT_PATTERN})"
    )
    if match := re.search(dip_pat, stdout):
        return DipoleMoment(
            x=float(match[1]),
            y=float(match[2]),
            z=float(match[3]),
        )
    return None

parse_quadrupole_moments(stdout) staticmethod

Extract electric quadrupole moment.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_quadrupole_moments(stdout: str) -> QuadrupoleMoment | None:
    """Extract electric quadrupole moment."""
    moments: dict[str, float] = {}
    for comp in ["XX", "XY", "XZ", "YY", "YZ", "ZZ"]:
        pat = rf"[Qq]uadrupole.*?{comp}[=:\s]+({FLOAT_PATTERN})"
        if m := re.search(pat, stdout):
            moments[comp] = float(m[1])

    if moments:
        return QuadrupoleMoment(
            xx=moments.get("XX"),
            xy=moments.get("XY"),
            xz=moments.get("XZ"),
            yy=moments.get("YY"),
            yz=moments.get("YZ"),
            zz=moments.get("ZZ"),
        )
    return None

WavefunctionParser

Bases: OutputParser

Parser for wavefunction check/modify output.

Source code in src/pymultiwfn/analysis/parsers.py 
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class WavefunctionParser(OutputParser):
    """Parser for wavefunction check/modify output."""

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        return list(cls.parse_orbital_info(stdout))

    @staticmethod
    def parse_orbital_info(stdout: str) -> list[Orbital]:
        """Extract orbital information."""
        pattern = (
            rf"(\d+)\s+(Alpha|Beta)\s+Occ=\s*({FLOAT_PATTERN})\s+"
            rf"E=\s*({FLOAT_PATTERN})\s*a\.u\.\s+({FLOAT_PATTERN})\s*eV"
        )
        orbitals: list[Orbital] = []

        for match in re.finditer(pattern, stdout):
            spin: Literal["alpha", "beta"] | None = None
            if match[2].lower() == "alpha":
                spin = "alpha"
            elif match[2].lower() == "beta":
                spin = "beta"

            orbitals.append(
                Orbital(
                    orbital_id=int(match[1]),
                    spin=spin,
                    occupation=float(match[3]),
                    energy_au=float(match[4]),
                    energy_eV=float(match[5]),
                )
            )

        return orbitals

parse_orbital_info(stdout) staticmethod

Extract orbital information.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse_orbital_info(stdout: str) -> list[Orbital]:
    """Extract orbital information."""
    pattern = (
        rf"(\d+)\s+(Alpha|Beta)\s+Occ=\s*({FLOAT_PATTERN})\s+"
        rf"E=\s*({FLOAT_PATTERN})\s*a\.u\.\s+({FLOAT_PATTERN})\s*eV"
    )
    orbitals: list[Orbital] = []

    for match in re.finditer(pattern, stdout):
        spin: Literal["alpha", "beta"] | None = None
        if match[2].lower() == "alpha":
            spin = "alpha"
        elif match[2].lower() == "beta":
            spin = "beta"

        orbitals.append(
            Orbital(
                orbital_id=int(match[1]),
                spin=spin,
                occupation=float(match[3]),
                energy_au=float(match[4]),
                energy_eV=float(match[5]),
            )
        )

    return orbitals

WeakInteractionParser

Bases: OutputParser

Parser for weak interaction analysis output.

Source code in src/pymultiwfn/analysis/parsers.py 
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class WeakInteractionParser(OutputParser):
    """Parser for weak interaction analysis output."""

    @classmethod
    def parse_for_result(
        cls,
        analysis: Menu,
        stdout: str,
    ) -> list[ParsedMultiwfnResult]:
        results: list[ParsedMultiwfnResult] = []
        interaction = cls.parse(stdout)
        if interaction is not None:
            results.append(interaction)
        return results

    @staticmethod
    def parse(stdout: str) -> WeakInteraction | None:
        """Extract summary statistics from weak interaction analysis."""
        vals: dict[str, float] = {}

        patterns: dict[str, str] = {
            "delta_g_inter": rf"delta_?g_?inter.*?[=:\s]+({FLOAT_PATTERN})",
            "delta_g_intra": rf"delta_?g_?intra.*?[=:\s]+({FLOAT_PATTERN})",
            "isosurface_integral": (
                rf"(?:Integral|integral).*?isosurface.*?[=:\s]+({FLOAT_PATTERN})"
            ),
        }

        for key, pat in patterns.items():
            if match := re.search(pat, stdout, re.IGNORECASE):
                vals[key] = float(match[1])

        if "delta_g_inter" not in vals and "delta_g_intra" not in vals:
            return None

        interaction = WeakInteraction(
            delta_g_inter=vals.get("delta_g_inter", 0.0),
            delta_g_intra=vals.get("delta_g_intra", 0.0),
        )

        if "isosurface_integral" in vals:
            interaction.isosurface_integral = vals["isosurface_integral"]

        if cubes := [
            match[1]
            for match in re.finditer(
                r"(\S+\.cube)\s+has been generated", stdout
            )
        ]:
            interaction.cube_names = cubes

        return interaction

parse(stdout) staticmethod

Extract summary statistics from weak interaction analysis.

Source code in src/pymultiwfn/analysis/parsers.py 
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@staticmethod
def parse(stdout: str) -> WeakInteraction | None:
    """Extract summary statistics from weak interaction analysis."""
    vals: dict[str, float] = {}

    patterns: dict[str, str] = {
        "delta_g_inter": rf"delta_?g_?inter.*?[=:\s]+({FLOAT_PATTERN})",
        "delta_g_intra": rf"delta_?g_?intra.*?[=:\s]+({FLOAT_PATTERN})",
        "isosurface_integral": (
            rf"(?:Integral|integral).*?isosurface.*?[=:\s]+({FLOAT_PATTERN})"
        ),
    }

    for key, pat in patterns.items():
        if match := re.search(pat, stdout, re.IGNORECASE):
            vals[key] = float(match[1])

    if "delta_g_inter" not in vals and "delta_g_intra" not in vals:
        return None

    interaction = WeakInteraction(
        delta_g_inter=vals.get("delta_g_inter", 0.0),
        delta_g_intra=vals.get("delta_g_intra", 0.0),
    )

    if "isosurface_integral" in vals:
        interaction.isosurface_integral = vals["isosurface_integral"]

    if cubes := [
        match[1]
        for match in re.finditer(
            r"(\S+\.cube)\s+has been generated", stdout
        )
    ]:
        interaction.cube_names = cubes

    return interaction