amd.amdio

Complexity

Total Complexity

193

Size/Duplication

Total Lines	1526
Duplicated Lines	3.47 %

Importance

Changes

0

16 Functions

Rating	Name	Duplication	Size	Complexity
A	periodicset_from_ccdc_entry()	0	67	4
B	periodicset_from_ase_atoms()	0	59	6
C	_expand_asym_unit()	0	64	9
A	_custom_warning()	0	2	1
F	periodicset_from_pymatgen_cifblock()	26	160	29
F	periodicset_from_ccdc_crystal()	0	130	15
A	_unique_sites()	0	14	1
B	periodicset_from_pymatgen_structure()	0	70	7
F	periodicset_from_ase_cifblock()	27	165	30
A	_atom_has_disorder()	0	4	1
A	_gemmi_loop_to_dict()	0	9	2
F	periodicset_from_gemmi_block()	0	138	18
A	_refcodes_from_families()	0	28	3
F	_parse_sitesym_pymatgen()	0	78	19
A	_frac_molecular_centres_ccdc()	0	13	2
A	_heaviest_component()	0	19	5

"""Tools for reading crystals from files, or from the CSD with
``csd-python-api``. The readers return
:class:`amd.PeriodicSet <.periodicset.PeriodicSet>` objects representing
the crystal which can be passed to :func:`amd.AMD() <.calculate.AMD>`
and :func:`amd.PDD() <.calculate.PDD>` to get their invariants.
"""

import os
import re
import functools
import warnings
from typing import Tuple

import numpy as np
import numba
from ase.data import atomic_numbers as ase_atomic_numbers
from ase.spacegroup import get_basis as ase_get_basis
from ase.spacegroup.spacegroup import parse_sitesym as ase_parse_sitesym
from ase.io.cif import (
    convert_value as ase_convert_value, 
    parse_cif as ase_parse_cif
)

from .utils import cellpar_to_cell
from .periodicset import PeriodicSet


def _custom_warning(message, category, filename, lineno, *args, **kwargs):
    return f'{category.__name__}: {message}\n'

warnings.formatwarning = _custom_warning

_EQUIV_SITE_TOL = 1e-3

CIF_TAGS = {
    'cellpar': [
        '_cell_length_a',
        '_cell_length_b',
        '_cell_length_c',
        '_cell_angle_alpha',
        '_cell_angle_beta',
        '_cell_angle_gamma',],

    'atom_site_fract': [
        '_atom_site_fract_x',
        '_atom_site_fract_y',
        '_atom_site_fract_z',],

    'atom_site_cartn': [
        '_atom_site_cartn_x',
        '_atom_site_cartn_y',
        '_atom_site_cartn_z',],

    'atom_symbol': [
        '_atom_site_type_symbol',
        '_atom_site_label',],

    'symop': [
        '_symmetry_equiv_pos_as_xyz',
        '_space_group_symop_operation_xyz',
        '_space_group_symop.operation_xyz',
        '_symmetry_equiv_pos_as_xyz_',
        '_space_group_symop_operation_xyz_',],

    'spacegroup_name': [
        '_space_group_name_Hall',
        '_symmetry_space_group_name_hall',
        '_space_group_name_H-M_alt',
        '_symmetry_space_group_name_H-M',
        '_symmetry_space_group_name_H_M',
        '_symmetry_space_group_name_h-m',],

    'spacegroup_number': [
        '_space_group_IT_number',
        '_symmetry_Int_Tables_number',
        '_space_group_IT_number_',
        '_symmetry_Int_Tables_number_',],
}


class _Reader:

    _DISORDER_OPTIONS = {'skip', 'ordered_sites', 'all_sites'}

    def __init__(
            self,
            remove_hydrogens=False,
            disorder='skip',
            heaviest_component=False,
            molecular_centres=False,
            show_warnings=True
    ):

        if disorder not in _Reader._DISORDER_OPTIONS:
            msg = 'disorder parameter must be one of ' \
                  f'{_Reader._DISORDER_OPTIONS} (passed {disorder})'
            raise ValueError(msg)

        self.remove_hydrogens = remove_hydrogens
        self.disorder = disorder
        self.heaviest_component = heaviest_component
        self.molecular_centres = molecular_centres
        self.show_warnings = show_warnings
        self._backend_iterator = None
        self._converter = None

    def __iter__(self):
        if self._backend_iterator is None or self._converter is None:
            raise RuntimeError(f'{self.__class__.__name__} not initialized.')
        return self

    def __next__(self):
        """Iterates over self._backend_iterator, passing items through
        self._converter. Catches :class:`ParseError <.amdio.ParseError>`
        and warnings raised in self._converter, optionally printing
        them.
        """

        if not self.show_warnings:
            warnings.simplefilter('ignore')

        while True:

            item = next(self._backend_iterator)

            with warnings.catch_warnings(record=True) as warning_msgs:
                msg = None
                try:
                    periodic_set = self._converter(item)
                except ParseError as err:
                    msg = str(err)

            if msg:
                warnings.warn(msg)
                continue

            for warning in warning_msgs:
                msg = f'{periodic_set.name} {warning.message}'
                warnings.warn(msg, category=warning.category)

            return periodic_set

    def read(self):
        """Reads the crystal(s), returns one
        :class:`amd.PeriodicSet <.periodicset.PeriodicSet>` if there is
        only one, otherwise returns a list. (Note the return type is not
        consistent!)"""
        l = list(self)
        if len(l) == 1:
            return l[0]
        return l


class CifReader(_Reader):
    """Read all structures in a .cif file or all files in a folder
    with ase or csd-python-api (if installed), yielding
    :class:`amd.PeriodicSet <.periodicset.PeriodicSet>` s.

    Parameters
    ----------
    path : str
        Path to a .cif file or directory. (Other files are accepted when
        using ``reader='ccdc'``, if csd-python-api is installed.)
    reader : str, optional
        The backend package used for parsing. Default is :code:`ase`,
        to use csd-python-api change to :code:`ccdc`. The ccdc reader
        should be able to read any format accepted by
        :class:`ccdc.io.EntryReader`, though only cifs have been tested.
    remove_hydrogens : bool, optional
        Remove Hydrogens from the crystal.
    disorder : str, optional
        Controls how disordered structures are handled. Default is
        ``skip`` which skips any crystal with disorder, since disorder
        conflicts with the periodic set model. To read disordered
        structures anyway, choose either :code:`ordered_sites` to remove
        atoms with disorder or :code:`all_sites` include all atoms
        regardless of disorder.
    heaviest_component : bool, optional
        csd-python-api only. Removes all but the heaviest molecule in
        the asymmeric unit, intended for removing solvents.
    molecular_centres : bool, default False
        csd-python-api only. Extract the centres of molecules in the
        unit cell and store in the attribute molecular_centres.
    show_warnings : bool, optional
        Controls whether warnings that arise during reading are printed.

    Yields
    ------
    :class:`amd.PeriodicSet <.periodicset.PeriodicSet>`
        Represents the crystal as a periodic set, consisting of a finite
        set of points (motif) and lattice (unit cell). Contains other
        data, e.g. the crystal's name and information about the
        asymmetric unit.

    Examples
    --------

        ::

            # Put all crystals in a .CIF in a list
            structures = list(amd.CifReader('mycif.cif'))

            # Can also accept path to a directory, reading all files inside
            structures = list(amd.CifReader('path/to/folder'))

            # Reads just one if the .CIF has just one crystal
            periodic_set = amd.CifReader('mycif.cif').read()

            # List of AMDs (k=100) of crystals in a .CIF
            amds = [amd.AMD(periodic_set, 100) for periodic_set in amd.CifReader('mycif.cif')]
    """

    def __init__(
            self,
            path,
            reader='ase',
            remove_hydrogens=False,
            disorder='skip',
            heaviest_component=False,
            molecular_centres=False,
            show_warnings=True,
    ):

        super().__init__(
            remove_hydrogens=remove_hydrogens,
            disorder=disorder,
            heaviest_component=heaviest_component,
            molecular_centres=molecular_centres,
            show_warnings=show_warnings
        )

        # file_parser: Callable(path) -> Iterable[External object]
        # self._converter: Callable(External object) -> PeriodicSet
        # set options in self._converter with functools.partial

        if reader != 'ccdc':

            if heaviest_component:
                msg = 'Parameter heaviest_component only implemented for ' \
                      'reader="ccdc".'
                raise NotImplementedError(msg)

            if molecular_centres:
                msg = 'Parameter molecular_centres only implemented for ' \
                      'reader="ccdc".'
                raise NotImplementedError(msg)

        if reader in ('ase', 'pycodcif'):

            extensions = {'cif'}
            file_parser = functools.partial(ase_parse_cif, reader=reader)
            self._converter = functools.partial(
                periodicset_from_ase_cifblock,
                remove_hydrogens=self.remove_hydrogens,
                disorder=self.disorder
            )

        elif reader == 'pymatgen':

            extensions = {'cif'}
            file_parser = CifReader._pymatgen_cifblock_generator
            self._converter = functools.partial(
                periodicset_from_pymatgen_cifblock,
                remove_hydrogens=self.remove_hydrogens,
                disorder=self.disorder
            )

        elif reader == 'gemmi':

            import gemmi

            extensions = {'cif'}
            file_parser = gemmi.cif.read_file
            self._converter = functools.partial(
                periodicset_from_gemmi_block,
                remove_hydrogens=self.remove_hydrogens,
                disorder=self.disorder
            )

        elif reader == 'ccdc':

            try:
                import ccdc.io
            except (ImportError, RuntimeError) as e:
                msg = 'Failed to import csd-python-api, please check it is' \
                      'installed and licensed.'
                raise ImportError(msg) from e

            extensions = ccdc.io.EntryReader.known_suffixes
            file_parser = ccdc.io.EntryReader
            self._converter = functools.partial(
                periodicset_from_ccdc_entry,
                remove_hydrogens=self.remove_hydrogens,
                disorder=self.disorder,
                molecular_centres=self.molecular_centres,
                heaviest_component=self.heaviest_component
            )

        else:
            raise ValueError(f'Unknown reader {reader}.')

        if os.path.isfile(path):
            it = file_parser(path)
        elif os.path.isdir(path):
            it = CifReader._generate_from_dir(path, file_parser, extensions)
        else:
            raise FileNotFoundError(f'No such file or directory: {path}')

        self._backend_iterator = iter(it)
        
    @staticmethod
    def _generate_from_dir(path, file_parser, extensions):
        for file in os.listdir(path):
            suff = os.path.splitext(file)[1][1:]
            if suff.lower() in extensions:
                yield from file_parser(os.path.join(path, file))

    @staticmethod
    def _pymatgen_cifblock_generator(path):
        """Path to .cif --> generator of pymatgen CifBlocks."""
        from pymatgen.io.cif import CifFile
        yield from CifFile.from_file(path).data.values()


class CSDReader(_Reader):
    """Read structures from the CSD with csd-python-api, yielding
    :class:`amd.PeriodicSet <.periodicset.PeriodicSet>` s.

    Parameters
    ----------
    refcodes : str or List[str], optional
        Single or list of CSD refcodes to read. If None or 'CSD',
        iterates over the whole CSD.
    families : bool, optional
        Read all entries whose refcode starts with the given strings, or
        'families' (e.g. giving 'DEBXIT' reads all entries starting with
        DEBXIT).
    remove_hydrogens : bool, optional
        Remove hydrogens from the crystal.
    disorder : str, optional
        Controls how disordered structures are handled. Default is
        ``skip`` which skips any crystal with disorder, since disorder
        conflicts with the periodic set model. To read disordered
        structures anyway, choose either :code:`ordered_sites` to remove
        atoms with disorder or :code:`all_sites` include all atoms
        regardless of disorder.
    heaviest_component : bool, optional
        Removes all but the heaviest molecule in the asymmeric unit,
        intended for removing solvents.
    molecular_centres : bool, default False
        Extract the centres of molecules in the unit cell and store in
        attribute molecular_centres.
    show_warnings : bool, optional
        Controls whether warnings that arise during reading are printed.

    Yields
    ------
    :class:`amd.PeriodicSet <.periodicset.PeriodicSet>`
        Represents the crystal as a periodic set, consisting of a finite
        set of points (motif) and lattice (unit cell). Contains other
        useful data, e.g. the crystal's name and information about the
        asymmetric unit for calculation.

    Examples
    --------

        ::

            # Put these entries in a list
            refcodes = ['DEBXIT01', 'DEBXIT05', 'HXACAN01']
            structures = list(amd.CSDReader(refcodes))

            # Read refcode families (any whose refcode starts with strings in the list)
            refcode_families = ['ACSALA', 'HXACAN']
            structures = list(amd.CSDReader(refcode_families, families=True))

            # Get AMDs (k=100) for crystals in these families
            refcodes = ['ACSALA', 'HXACAN']
            amds = []
            for periodic_set in amd.CSDReader(refcodes, families=True):
                amds.append(amd.AMD(periodic_set, 100))

            # Giving the reader nothing reads from the whole CSD.
            for periodic_set in amd.CSDReader():
                ...
    """

    def __init__(
            self,
            refcodes=None,
            families=False,
            remove_hydrogens=False,
            disorder='skip',
            heaviest_component=False,
            molecular_centres=False,
            show_warnings=True,
    ):

        super().__init__(
            remove_hydrogens=remove_hydrogens,
            disorder=disorder,
            heaviest_component=heaviest_component,
            molecular_centres=molecular_centres,
            show_warnings=show_warnings,
        )

        try:
            import ccdc.io
        except (ImportError, RuntimeError) as _:
            msg = 'Failed to import csd-python-api, please check it is ' \
                  'installed and licensed.'
            raise ImportError(msg)

        if isinstance(refcodes, str) and refcodes.lower() == 'csd':
            refcodes = None

        if refcodes is None:
            families = False
        else:
            if isinstance(refcodes, str):
                refcodes = [refcodes]
            else:
                refcodes = list(refcodes)

        if families:
            refcodes = _refcodes_from_families(refcodes)

        entry_reader = ccdc.io.EntryReader('CSD')
        self._converter = functools.partial(
            periodicset_from_ccdc_entry,
            remove_hydrogens=self.remove_hydrogens,
            disorder=self.disorder,
            molecular_centres=self.molecular_centres,
            heaviest_component=self.heaviest_component
        )
        it = self._ccdc_generator(refcodes, entry_reader)
        self._backend_iterator = iter(it)

    @staticmethod
    def _ccdc_generator(refcodes, entry_reader):
        """Generates ccdc Entries from CSD refcodes.
        """

        if refcodes is None:
            for entry in entry_reader:
                yield entry
        else:
            for refcode in refcodes:
                try:
                    entry = entry_reader.entry(refcode)
                    yield entry
                except RuntimeError:
                    warnings.warn(f'{refcode} not found in database')


class ParseError(ValueError):
    """Raised when an item cannot be parsed into a periodic set.
    """
    pass


def periodicset_from_ase_cifblock(
        block,
        remove_hydrogens=False,
        disorder='skip'
) -> PeriodicSet:
    """:class:`ase.io.cif.CIFBlock` --> 
    :class:`amd.PeriodicSet <.periodicset.PeriodicSet>`.
    :class:`ase.io.cif.CIFBlock` is the type returned by
    :class:`ase.io.cif.parse_cif`.

    Parameters
    ----------
    block : :class:`ase.io.cif.CIFBlock`
        An ase :class:`ase.io.cif.CIFBlock` object representing a
        crystal.
    remove_hydrogens : bool, optional
        Remove Hydrogens from the crystal.
    disorder : str, optional
        Controls how disordered structures are handled. Default is
        ``skip`` which skips any crystal with disorder, since disorder
        conflicts with the periodic set model. To read disordered
        structures anyway, choose either :code:`ordered_sites` to remove
        atoms with disorder or :code:`all_sites` include all atoms
        regardless of disorder.

    Returns
    -------
    :class:`amd.PeriodicSet <.periodicset.PeriodicSet>`
        Represents the crystal as a periodic set, consisting of a finite
        set of points (motif) and lattice (unit cell). Contains other
        useful data, e.g. the crystal's name and information about the
        asymmetric unit for calculation.

    Raises
    ------
    ParseError
        Raised if the structure fails to be parsed for any of the
        following: 1. Required data is missing (e.g. cell parameters),
        2. The motif is empty after removing H or disordered sites,
        3. :code:``disorder == 'skip'`` and disorder is found on any
        atom.
    """

    # unit cell
    cellpar = [block.get(tag) for tag in CIF_TAGS['cellpar']]
    if None in cellpar:
        raise ParseError(f'{block.name} has missing cell data')
    cell = cellpar_to_cell(*cellpar)

    # asymmetric unit coords. ase removes uncertainty brackets.
    cartesian = False # flag needed for later
    asym_unit = [block.get(name) for name in CIF_TAGS['atom_site_fract']]
    if None in asym_unit: # missing scaled coords, try cartesian
        asym_unit = [block.get(name) for name in CIF_TAGS['atom_site_cartn']]
        if None in asym_unit:
            raise ParseError(f'{block.name} has no coordinates')
        cartesian = True
    asym_unit = list(zip(*asym_unit)) # transpose [xs,ys,zs] -> [p1,p2,...]

    # atomic types
    asym_symbols = block._get_any(CIF_TAGS['atom_symbol'])
    if asym_symbols is None:

This code seems to be duplicated in your project.

        warnings.warn('missing atomic types will be labelled 0')
        asym_types = [0] * len(asym_unit)
    else:
        asym_types = []
        for label in asym_symbols:
            if label in ('.', '?'):
                warnings.warn('missing atomic types will be labelled 0')
                num = 0
            else:
                sym = re.search(r'([A-Z][a-z]?)', label).group(0)
                if sym == 'D':
                    sym = 'H'
                num = ase_atomic_numbers[sym]
            asym_types.append(num)

    # find if sites have disorder if necassary
    has_disorder = []
    if disorder != 'all_sites':
        occupancies = block.get('_atom_site_occupancy')
        if occupancies is None:
            occupancies = np.ones((len(asym_unit), ))
        labels = block.get('_atom_site_label')
        if labels is None:
            labels = [''] * len(asym_unit)
        for lab, occ in zip(labels, occupancies):
            has_disorder.append(_atom_has_disorder(lab, occ))

    # remove sites with ?, . or other invalid string
    invalid_coords = []
    for i, xyz in enumerate(asym_unit):
        if not all(isinstance(coord, (int, float)) for coord in xyz):
            invalid_coords.append(i)
    if invalid_coords:
        warnings.warn('atoms without sites or missing data will be removed')
        asym_unit = [xyz for i, xyz in enumerate(asym_unit) if i not in invalid_coords]
        asym_types = [t for i, t in enumerate(asym_types) if i not in invalid_coords]
        if disorder != 'all_sites':
            has_disorder = [d for i, d in enumerate(has_disorder) if i not in invalid_coords]

    remove_sites = []
    if remove_hydrogens:
        remove_sites.extend(i for i, num in enumerate(asym_types) if num == 1)

    # remove atoms with fractional occupancy or raise ParseError
    if disorder != 'all_sites':

This code seems to be duplicated in your project.

        for i, dis in enumerate(has_disorder):
            if i in remove_sites:
                continue
            if dis:
                if disorder == 'skip':
                    msg = f"{block.name} has disorder, pass " \
                           "disorder='ordered_sites'or 'all_sites' to " \
                           "remove/ignore disorder"
                    raise ParseError(msg)
                elif disorder == 'ordered_sites':
                    remove_sites.append(i)

    asym_unit = [xyz for i, xyz in enumerate(asym_unit) if i not in remove_sites]
    asym_types = [t for i, t in enumerate(asym_types) if i not in remove_sites]
    if len(asym_unit) == 0:
        raise ParseError(f'{block.name} has no valid sites')
    asym_unit = np.array(asym_unit)

    # if Cartesian coords were given, convert to scaled
    if cartesian:
        asym_unit = asym_unit @ np.linalg.inv(cell)
    asym_unit = np.mod(asym_unit, 1)
    # asym_unit = _snap_small_prec_coords(asym_unit) # recommended by pymatgen

    # remove overlapping sites unless disorder == 'all_sites'
    if disorder != 'all_sites':
        keep_sites = _unique_sites(asym_unit)
        if not np.all(keep_sites):
            msg = 'may have overlapping sites, duplicates will be removed'
            warnings.warn(msg)
            asym_unit = asym_unit[keep_sites]
            asym_types = [t for t, keep in zip(asym_types, keep_sites) if keep]

    # symmetry operations
    sitesym = block._get_any(CIF_TAGS['symop'])
    if sitesym is None: # no symops, use spacegroup
        try:
            spg = block.get_spacegroup(True)
            rot, trans = spg.rotations, spg.translations
        except: # no spacegroup, assume P1
            rot, trans = ase_parse_sitesym(['x,y,z'])
    else:
        if isinstance(sitesym, str):
            sitesym = [sitesym]
        rot, trans = ase_parse_sitesym(sitesym)

    # apply symmetries to asymmetric unit
    frac_motif, asym_inds, wyc_muls, inverses = _expand_asym_unit(asym_unit, rot, trans)
    types = np.array([asym_types[i] for i in inverses])
    motif = frac_motif @ cell
    
    return PeriodicSet(
        motif=motif,
        cell=cell,
        name=block.name,
        asymmetric_unit=asym_inds,
        wyckoff_multiplicities=wyc_muls,
        types=types
    )


def periodicset_from_ase_atoms(
        atoms,
        remove_hydrogens=False
) -> PeriodicSet:
    """:class:`ase.atoms.Atoms` -->
    :class:`amd.PeriodicSet <.periodicset.PeriodicSet>`. Does not have
    the option to remove disorder.

    Parameters
    ----------
    atoms : :class:`ase.atoms.Atoms`
        An ase :class:`ase.atoms.Atoms` object representing a crystal.
    remove_hydrogens : bool, optional
        Remove Hydrogens from the crystal.

    Returns
    -------
    :class:`amd.PeriodicSet <.periodicset.PeriodicSet>`
        Represents the crystal as a periodic set, consisting of a finite
        set of points (motif) and lattice (unit cell). Contains other
        useful data, e.g. the crystal's name and information about the
        asymmetric unit for calculation.

    Raises
    ------
    ParseError
        Raised if there are no valid sites in atoms.
    """

    cell = atoms.get_cell().array

    remove_inds = []
    if remove_hydrogens:
        for i in np.where(atoms.get_atomic_numbers() == 1)[0]:
            remove_inds.append(i)

    for i in sorted(remove_inds, reverse=True):
        atoms.pop(i)

    if len(atoms) == 0:
        raise ParseError(f'ase Atoms object has no valid sites')

    spg = None
    if 'spacegroup' in atoms.info:
        spg = atoms.info['spacegroup']
        rot, trans = spg.rotations, spg.translations
    # else assume no symmetries?

    # default tol=1e-5
    asym_unit = ase_get_basis(atoms, spacegroup=spg, tol=_EQUIV_SITE_TOL)
    frac_motif, asym_inds, wyc_muls, _ = _expand_asym_unit(asym_unit, rot, trans)

The variable rot does not seem to be defined in case 'spacegroup' in atoms.info on line 673 is False. Are you sure this can never be the case?

The variable trans does not seem to be defined in case 'spacegroup' in atoms.info on line 673 is False. Are you sure this can never be the case?

    motif = frac_motif @ cell

    return PeriodicSet(
        motif=motif,
        cell=cell,
        asymmetric_unit=asym_inds,
        wyckoff_multiplicities=wyc_muls,
        types=atoms.get_atomic_numbers()
    )


def periodicset_from_pymatgen_cifblock(
        block,
        remove_hydrogens=False,
        disorder='skip'
) -> PeriodicSet:
    """:class:`pymatgen.io.cif.CifBlock` -->
    :class:`amd.PeriodicSet <.periodicset.PeriodicSet>`.

    Parameters
    ----------
    block : :class:`pymatgen.io.cif.CifBlock`
        A pymatgen CifBlock object representing a crystal.
    remove_hydrogens : bool, optional
        Remove Hydrogens from the crystal.
    disorder : str, optional
        Controls how disordered structures are handled. Default is
        ``skip`` which skips any crystal with disorder, since disorder
        conflicts with the periodic set model. To read disordered
        structures anyway, choose either :code:`ordered_sites` to remove
        atoms with disorder or :code:`all_sites` include all atoms
        regardless of disorder.

    Returns
    -------
    :class:`amd.PeriodicSet <.periodicset.PeriodicSet>`
        Represents the crystal as a periodic set, consisting of a finite
        set of points (motif) and lattice (unit cell). Contains other
        useful data, e.g. the crystal's name and information about the
        asymmetric unit for calculation.

    Raises
    ------
    ParseError
        Raised if the structure can/should not be parsed for the
        following reasons: 1. No sites found or motif is empty after
        removing Hydrogens & disorder, 2. A site has missing
        coordinates, 3. :code:``disorder == 'skip'`` and disorder is
        found on any atom.
    """

    odict = block.data

    # unit cell
    cellpar = [odict.get(tag) for tag in CIF_TAGS['cellpar']]
    if None in cellpar:
        raise ParseError(f'{block.header} has missing cell data')
    cellpar = [ase_convert_value(v) for v in cellpar]
    cell = cellpar_to_cell(*cellpar)

    # asymmetric unit coords
    cartesian = False # flag needed for later
    asym_unit = [odict.get(tag) for tag in CIF_TAGS['atom_site_fract']]

    if None in asym_unit: # missing scaled coords, try cartesian
        asym_unit = [odict.get(tag) for tag in CIF_TAGS['atom_site_cartn']]
        if None in asym_unit:
            raise ParseError(f'{block.header} has no coordinates')
        cartesian = True

    asym_unit = list(zip(*asym_unit)) # transpose [xs,ys,zs] -> [p1,p2,...]
    # pymatgen does not remove uncertainty brackets
    asym_unit = [[ase_convert_value(coord) for coord in xyz] 
                 for xyz in asym_unit]

    # atomic types
    for tag in CIF_TAGS['atom_symbol']:
        asym_symbols = odict.get(tag)
        if asym_symbols is not None:

This code seems to be duplicated in your project.

            asym_types = []
            for label in asym_symbols:
                if label in ('.', '?'):
                    warnings.warn('missing atomic types will be labelled 0')
                    num = 0
                else:
                    sym = re.search(r'([A-Z][a-z]?)', label).group(0)
                    if sym == 'D':
                        sym = 'H'
                    # could use pymatgen here
                    num = ase_atomic_numbers[sym]
                asym_types.append(num)
            break
    else:
        warnings.warn('missing atomic types will be labelled 0')
        asym_types = [0] * len(asym_unit)

    # find if sites have disorder or not (if necassary)
    has_disorder = []
    if disorder != 'all_sites':
        occupancies = odict.get('_atom_site_occupancy')
        if occupancies is None:
            occupancies = np.ones((len(asym_unit), ))
        labels = odict.get('_atom_site_label')
        if labels is None:
            labels = [''] * len(asym_unit)
        for lab, occ in zip(labels, occupancies):
            has_disorder.append(_atom_has_disorder(lab, occ))

    # remove sites with ?, . or other string
    invalid_coords = []
    for i, xyz in enumerate(asym_unit):
        if not all(isinstance(coord, (int, float)) for coord in xyz):
            invalid_coords.append(i)

    if invalid_coords:
        warnings.warn('atoms without sites or missing data will be removed')
        asym_unit = [xyz for i, xyz in enumerate(asym_unit) if i not in invalid_coords]
        asym_types = [xyz for i, xyz in enumerate(asym_types) if i not in invalid_coords]
        if disorder != 'all_sites':
            has_disorder = [d for i, d in enumerate(has_disorder) if i not in invalid_coords]

    remove_sites = []
    if remove_hydrogens:
        remove_sites.extend((i for i, num in enumerate(asym_types) if num == 1))

The variable i does not seem to be defined in case the for loop on line 791 is not entered. Are you sure this can never be the case?

    if disorder != 'all_sites':

This code seems to be duplicated in your project.

        for i, dis in enumerate(has_disorder):
            if i in remove_sites:
                continue
            if dis:
                if disorder == 'skip':
                    msg = f"{block.header} has disorder, pass " \
                            "disorder='ordered_sites' or 'all_sites' to " \
                            "remove/ignore disorder"
                    raise ParseError(msg)
                elif disorder == 'ordered_sites':
                    remove_sites.append(i)

    asym_unit = [xyz for i, xyz in enumerate(asym_unit) if i not in remove_sites]
    asym_types = [t for i, t in enumerate(asym_types) if i not in remove_sites]
    asym_unit = np.array(asym_unit)

    if asym_unit.shape[0] == 0:
        raise ParseError(f'{block.header} has no valid sites')

    if cartesian:
        asym_unit = asym_unit @ np.linalg.inv(cell)
    asym_unit = np.mod(asym_unit, 1)
    # asym_unit = _snap_small_prec_coords(asym_unit) # recommended by pymatgen

    # remove overlapping sites unless disorder == 'all_sites'
    if disorder != 'all_sites':      
        keep_sites = _unique_sites(asym_unit)
        if not np.all(keep_sites):
            msg = 'may have overlapping sites; duplicates will be removed'
            warnings.warn(msg)
        asym_unit = asym_unit[keep_sites]
        asym_types = [sym for sym, keep in zip(asym_types, keep_sites) if keep]

    rot, trans = _parse_sitesym_pymatgen(odict)
    frac_motif, asym_inds, wyc_muls, inverses = _expand_asym_unit(asym_unit, rot, trans)
    types = np.array([asym_types[i] for i in inverses])
    motif = frac_motif @ cell

    return PeriodicSet(
        motif=motif,
        cell=cell,
        name=block.header,
        asymmetric_unit=asym_inds,
        wyckoff_multiplicities=wyc_muls,
        types=types
    )


def periodicset_from_pymatgen_structure(
        structure,
        remove_hydrogens=False,
        disorder='skip'
) -> PeriodicSet:
    """:class:`pymatgen.core.structure.Structure` -->
    :class:`amd.PeriodicSet <.periodicset.PeriodicSet>`.
    Does not set the name of the periodic set, as there seems to be no
    name attribute in the pymatgen Structure object.

    Parameters
    ----------
    structure : :class:`pymatgen.core.structure.Structure`
        A pymatgen Structure object representing a crystal.
    remove_hydrogens : bool, optional
        Remove Hydrogens from the crystal.
    disorder : str, optional
        Controls how disordered structures are handled. Default is
        ``skip`` which skips any crystal with disorder, since disorder
        conflicts with the periodic set model. To read disordered
        structures anyway, choose either :code:`ordered_sites` to remove
        atoms with disorder or :code:`all_sites` include all atoms
        regardless of disorder.

    Returns
    -------
    :class:`amd.PeriodicSet <.periodicset.PeriodicSet>`
        Represents the crystal as a periodic set, consisting of a finite
        set of points (motif) and lattice (unit cell). Contains other
        useful data, e.g. the crystal's name and information about the
        asymmetric unit for calculation.
    
    Raises
    ------
    ParseError
        Raised if the :code:`disorder == 'skip'` and 
        :code:`not structure.is_ordered`
    """

    from pymatgen.symmetry.analyzer import SpacegroupAnalyzer

    if remove_hydrogens:
        structure.remove_species(['H', 'D'])

    if disorder == 'skip':
        if not structure.is_ordered:
            msg = f"pymatgen Structure has disorder, pass " \
                   "disorder='ordered_sites' or 'all_sites' to " \
                   "remove/ignore disorder"
            raise ParseError(msg)
    elif disorder == 'ordered_sites':
        remove_inds = []
        for i, comp in enumerate(structure.species_and_occu):
            if comp.num_atoms < 1:
                remove_inds.append(i)
        structure.remove_sites(remove_inds)

    motif = structure.cart_coords
    cell = structure.lattice.matrix
    sym_structure = SpacegroupAnalyzer(structure).get_symmetrized_structure()
    asym_unit = np.array([l[0] for l in sym_structure.equivalent_indices])
    wyc_muls = np.array([len(l) for l in sym_structure.equivalent_indices])
    types = np.array(sym_structure.atomic_numbers)

    return PeriodicSet(
        motif=motif,
        cell=cell,
        asymmetric_unit=asym_unit,
        wyckoff_multiplicities=wyc_muls,
        types=types
    )


def periodicset_from_ccdc_entry(
        entry,
        remove_hydrogens=False,
        disorder='skip',
        heaviest_component=False,
        molecular_centres=False
) -> PeriodicSet:
    """:class:`ccdc.entry.Entry` -->
    :class:`amd.PeriodicSet <.periodicset.PeriodicSet>`.
    Entry is the type returned by :class:`ccdc.io.EntryReader`.

    Parameters
    ----------
    entry : :class:`ccdc.entry.Entry`
        A ccdc Entry object representing a database entry.
    remove_hydrogens : bool, optional
        Remove Hydrogens from the crystal.
    disorder : str, optional
        Controls how disordered structures are handled. Default is
        ``skip`` which skips any crystal with disorder, since disorder
        conflicts with the periodic set model. To read disordered
        structures anyway, choose either :code:`ordered_sites` to remove
        atoms with disorder or :code:`all_sites` include all atoms
        regardless of disorder.
    heaviest_component : bool, optional
        Removes all but the heaviest molecule in the asymmeric unit,
        intended for removing solvents.
    molecular_centres : bool, default False
        Extract the centres of molecules in the unit cell and store in
        the attribute molecular_centres of the returned PeriodicSet.

    Returns
    -------
    :class:`amd.PeriodicSet <.periodicset.PeriodicSet>`
        Represents the crystal as a periodic set, consisting of a finite
        set of points (motif) and lattice (unit cell). Contains other
        useful data, e.g. the crystal's name and information about the
        asymmetric unit for calculation.

    Raises
    ------
    ParseError
        Raised if the structure fails parsing for any of the following:
        1. entry.has_3d_structure is False, 2.
        :code:``disorder == 'skip'`` and disorder is found on any atom,
        3. entry.crystal.molecule.all_atoms_have_sites is False,
        4. a.fractional_coordinates is None for any a in
        entry.crystal.disordered_molecule, 5. The motif is empty after
        removing Hydrogens and disordered sites.
    """

    # Entry specific flags
    if not entry.has_3d_structure:
        raise ParseError(f'{entry.identifier} has no 3D structure')

    if disorder == 'skip' and entry.has_disorder:
        msg = f"{entry.identifier} has disorder, pass " \
                "disorder='ordered_sites' or 'all_sites' to remove/ignore" \
                "disorder"
        raise ParseError(msg)

    return periodicset_from_ccdc_crystal(
        entry.crystal,
        remove_hydrogens=remove_hydrogens,
        disorder=disorder,
        heaviest_component=heaviest_component,
        molecular_centres=molecular_centres
    )


def periodicset_from_ccdc_crystal(
        crystal,
        remove_hydrogens=False,
        disorder='skip',
        heaviest_component=False,
        molecular_centres=False
) -> PeriodicSet:
    """:class:`ccdc.crystal.Crystal` -->
    :class:`amd.PeriodicSet <.periodicset.PeriodicSet>`.
    Crystal is the type returned by :class:`ccdc.io.CrystalReader`.

    Parameters
    ----------
    crystal : :class:`ccdc.crystal.Crystal`
        A ccdc Crystal object representing a crystal structure.
    remove_hydrogens : bool, optional
        Remove Hydrogens from the crystal.
    disorder : str, optional
        Controls how disordered structures are handled. Default is
        ``skip`` which skips any crystal with disorder, since disorder
        conflicts with the periodic set model. To read disordered
        structures anyway, choose either :code:`ordered_sites` to remove
        atoms with disorder or :code:`all_sites` include all atoms
        regardless of disorder.
    heaviest_component : bool, optional
        Removes all but the heaviest molecule in the asymmeric unit,
        intended for removing solvents.
    molecular_centres : bool, default False
        Extract the centres of molecules in the unit cell and store in
        the attribute molecular_centres of the returned PeriodicSet.

    Returns
    -------
    :class:`amd.PeriodicSet <.periodicset.PeriodicSet>`
        Represents the crystal as a periodic set, consisting of a finite
        set of points (motif) and lattice (unit cell). Contains other
        useful data, e.g. the crystal's name and information about the
        asymmetric unit for calculation.

    Raises
    ------
    ParseError
        Raised if the structure fails parsing for any of the following:
        1. :code:``disorder == 'skip'`` and disorder is found on any
        atom, 2. crystal.molecule.all_atoms_have_sites is False,
        3. a.fractional_coordinates is None for any a in
        crystal.disordered_molecule, 4. The motif is empty after
        removing H, disordered sites or solvents.
    """

    molecule = crystal.disordered_molecule

    # if skipping disorder, check disorder flags and then all atoms
    if disorder == 'skip':
        if crystal.has_disorder or \
         any(_atom_has_disorder(a.label, a.occupancy) for a in molecule.atoms):
            msg = f"{crystal.identifier} has disorder, pass " \
                   "disorder='ordered_sites' or 'all_sites' to remove/ignore" \
                   "disorder"
            raise ParseError(msg)

    elif disorder == 'ordered_sites':
        molecule.remove_atoms(a for a in molecule.atoms
                              if _atom_has_disorder(a.label, a.occupancy))

    if remove_hydrogens:
        molecule.remove_atoms(
            a for a in molecule.atoms if a.atomic_symbol in 'HD'
        )

    if heaviest_component and len(molecule.components) > 1:
        molecule = _heaviest_component(molecule)

    # remove atoms with missing coordinate data and warn
    is_missing = (a.fractional_coordinates is None for a in molecule.atoms)

The variable a does not seem to be defined.

    if any(is_missing):
        warnings.warn('atoms without sites or missing data will be removed')
        molecule.remove_atoms(
            a for a, missing in zip(molecule.atoms, is_missing) if missing
        )

    if not molecule.all_atoms_have_sites:
        raise ParseError(f'{crystal.identifier} has atoms without sites')

    crystal.molecule = molecule
    cell = cellpar_to_cell(*crystal.cell_lengths, *crystal.cell_angles)

    if molecular_centres:
        frac_centres = _frac_molecular_centres_ccdc(crystal)
        mol_centres = frac_centres @ cell
        return PeriodicSet(mol_centres, cell, name=crystal.identifier)

    asym_atoms = crystal.asymmetric_unit_molecule.atoms
    # check for None?
    asym_unit = np.array([tuple(a.fractional_coordinates) for a in asym_atoms])

    if asym_unit.shape[0] == 0:
        raise ParseError(f'{crystal.identifier} has no valid sites')

    asym_unit = np.mod(asym_unit, 1)
    # asym_unit = _snap_small_prec_coords(asym_unit)
    asym_types = [a.atomic_number for a in asym_atoms]

    if disorder != 'all_sites':
        keep_sites = _unique_sites(asym_unit)
        if not np.all(keep_sites):
            msg = 'may have overlapping sites; duplicates will be removed'
            warnings.warn(msg)
        asym_unit = asym_unit[keep_sites]
        asym_types = [sym for sym, keep in zip(asym_types, keep_sites) if keep]

    sitesym = crystal.symmetry_operators
    # try spacegroup numbers?
    if not sitesym:
        sitesym = ['x,y,z']

    rot = np.array([np.array(crystal.symmetry_rotation(op)).reshape((3, 3)) 
                    for op in sitesym])
    trans = np.array([crystal.symmetry_translation(op) for op in sitesym])
    frac_motif, asym_inds, wyc_muls, inverses = _expand_asym_unit(asym_unit, rot, trans)
    motif = frac_motif @ cell
    types = np.array([asym_types[i] for i in inverses])

    return PeriodicSet(
        motif=motif,
        cell=cell,
        name=crystal.identifier,
        asymmetric_unit=asym_inds,
        wyckoff_multiplicities=wyc_muls,
        types=types
    )


# function is not quite finished.
def periodicset_from_gemmi_block(
        block,
        remove_hydrogens=False,
        disorder='skip'
) -> PeriodicSet:
    """:class:`gemmi.cif.Block` -->
    :class:`amd.PeriodicSet <.periodicset.PeriodicSet>`.
    Block is the type returned by :class:`gemmi.cif.read_file`.

    Parameters
    ----------
    block : :class:`ase.io.cif.CIFBlock`
        An ase CIFBlock object representing a crystal.
    remove_hydrogens : bool, optional
        Remove Hydrogens from the crystal.
    disorder : str, optional
        Controls how disordered structures are handled. Default is
        ``skip`` which skips any crystal with disorder, since disorder
        conflicts with the periodic set model. To read disordered
        structures anyway, choose either :code:`ordered_sites` to remove
        atoms with disorder or :code:`all_sites` include all atoms
        regardless of disorder.

    Returns
    -------
    :class:`amd.PeriodicSet <.periodicset.PeriodicSet>`
        Represents the crystal as a periodic set, consisting of a finite
        set of points (motif) and lattice (unit cell). Contains other
        useful data, e.g. the crystal's name and information about the
        asymmetric unit for calculation.

    Raises
    ------
    ParseError
        Raised if the structure fails to be parsed for any of the
        following: 1. Required data is missing (e.g. cell parameters),
        2. :code:``disorder == 'skip'`` and disorder is found on any
        atom, 3. The motif is empty after removing H or disordered
        sites.
    """

    cellpar = [ase_convert_value(block.find_value(tag))
               for tag in CIF_TAGS['cellpar']]
    if None in cellpar:
        raise ParseError(f'{block.name} has missing cell information')

    cell = cellpar_to_cell(*cellpar)

    xyz_loop = block.find(CIF_TAGS['atom_site_fract']).loop
    if xyz_loop is None:
        # check for crtsn!
        raise ParseError(f'{block.name} has missing coordinate data')

    # loop will contain all xyz cols, maybe labels, maybe types, maybe occs

    loop_dict = _gemmi_loop_to_dict(xyz_loop)
    xyz_str = [loop_dict[t] for t in CIF_TAGS['atom_site_fract']]
    asym_unit = [[ase_convert_value(c) for c in coords] for coords in xyz_str]

    asym_unit = np.mod(np.array(asym_unit).T, 1)
    # asym_unit = _snap_small_prec_coords(asym_unit)

    if '_atom_site_type_symbol' in loop_dict:
        asym_syms = loop_dict['_atom_site_type_symbol']
        asym_types = [ase_atomic_numbers[s] for s in asym_syms]
    else:
        warnings.warn('missing atomic types')
        asym_types = [0 for _ in range(len(asym_unit))]

    remove_sites = []

    # if labels exist, check them for disorder
    if '_atom_site_label' in loop_dict:
        labels = loop_dict['_atom_site_label']
    else:
        labels = [''] * xyz_loop.length()

    # if occupancies exist, check them for disorder
    if '_atom_site_occupancy' in loop_dict:
        occupancies = [ase_convert_value(occ)
                       for occ in loop_dict['_atom_site_occupancy']]
    else:
        occupancies = [None for _ in range(xyz_loop.length())]

    if disorder == 'skip':
        if any(_atom_has_disorder(lab, occ) for lab, occ in zip(labels, occupancies)):
            msg = f"{block.name} has disorder, pass " \
                   "disorder='ordered_sites' or 'all_sites' to " \
                   "remove/ignore disorder"
            raise ParseError(msg)
    elif disorder == 'ordered_sites':
        for i, (lab, occ) in enumerate(zip(labels, occupancies)):
            if _atom_has_disorder(lab, occ):
                remove_sites.append(i)

    if remove_hydrogens:
        remove_sites.extend(
            i for i, num in enumerate(asym_types) if num == 1
        )

    asym_unit = np.delete(asym_unit, remove_sites, axis=0)
    asym_types = [s for i, s in enumerate(asym_types) if i not in remove_sites]

    if disorder != 'all_sites':
        keep_sites = _unique_sites(asym_unit)
        if not np.all(keep_sites):
            msg = 'may have overlapping sites; duplicates will be removed'
            warnings.warn(msg)
        asym_unit = asym_unit[keep_sites]
        asym_types = [sym for sym, keep in zip(asym_types, keep_sites) if keep]

    if asym_unit.shape[0] == 0:
        raise ParseError(f'{block.name} has no valid sites')

    # get symops
    sitesym = []
    for tag in CIF_TAGS['symop']:
        symop_loop = block.find([tag]).loop
        if symop_loop is not None:
            symop_loop_dict = _gemmi_loop_to_dict(symop_loop)
            sitesym = symop_loop_dict[tag]
            break
    # try spacegroup names/nums?
    if not sitesym:
        sitesym = ['x,y,z',]

    rot, trans = ase_parse_sitesym(sitesym)
    frac_motif, asym_inds, wyc_muls, inverses = _expand_asym_unit(asym_unit, rot, trans)
    types = np.array([asym_types[i] for i in inverses])
    motif = frac_motif @ cell

    return PeriodicSet(
        motif=motif,
        cell=cell,
        name=block.name,
        asymmetric_unit=asym_inds,
        wyckoff_multiplicities=wyc_muls,
        types=types
    )


def _expand_asym_unit(
        asym_unit: np.ndarray,
        rotations: np.ndarray,
        translations: np.ndarray
) -> Tuple[np.ndarray, ...]:
    """
    Asymmetric unit frac coords, list of rotations, list of translations
    -->
    full fractional motif, asymmetric unit indices, multiplicities,
    inverses.
    """

    all_sites = []
    asym_inds = [0]
    multiplicities = []
    inverses = []
    m, dims = asym_unit.shape

    expanded_sites = np.zeros((m, len(rotations), dims))
    for i in range(m):
        expanded_sites[i] = np.dot(rotations, asym_unit[i]) + translations
    expanded_sites = np.mod(expanded_sites, 1)

    for inv, sites in enumerate(expanded_sites):

        multiplicity = 0

        for site_ in sites:

            if not all_sites:
                all_sites.append(site_)
                inverses.append(inv)
                multiplicity += 1
                continue

            # check if site_ overlaps with existing sites
            diffs1 = np.abs(site_ - all_sites)
            diffs2 = np.abs(diffs1 - 1)
            mask = np.all((diffs1 <= _EQUIV_SITE_TOL) | 
                          (diffs2 <= _EQUIV_SITE_TOL), axis=-1)

            if np.any(mask):
                where_equal = np.argwhere(mask).flatten()
                for ind in where_equal:
                    if inverses[ind] == inv: # invariant
                        pass
                    else: # equivalent to a different site
                        msg = f'has equivalent sites at positions' \
                              f'{inverses[ind]}, {inv}'
                        warnings.warn(msg)
            else:
                all_sites.append(site_)
                inverses.append(inv)
                multiplicity += 1

        if multiplicity > 0:
            multiplicities.append(multiplicity)
            asym_inds.append(len(all_sites))

    frac_motif = np.array(all_sites)
    asym_inds = np.array(asym_inds[:-1])
    multiplicities = np.array(multiplicities)

    return frac_motif, asym_inds, multiplicities, inverses


@numba.njit()
def _unique_sites(asym_unit):
    """Uniquify (within _EQUIV_SITE_TOL) a list of fractional
    coordinates, considering all points modulo 1. Returns an array of
    bools such that asym_unit[_unique_sites(asym_unit)] is a uniquified
    list.
    """

    site_diffs1 = np.abs(np.expand_dims(asym_unit, 1) - asym_unit)
    site_diffs2 = np.abs(site_diffs1 - 1)
    sites_neq_mask = np.logical_and((site_diffs1 > _EQUIV_SITE_TOL),
                                    (site_diffs2 > _EQUIV_SITE_TOL))
    overlapping = np.triu(sites_neq_mask.sum(axis=-1) == 0, 1)
    return overlapping.sum(axis=0) == 0


def _parse_sitesym_pymatgen(data):
    """In order to generate symmetry equivalent positions, the symmetry
    operations are parsed. If the symops are not present, the space
    group symbol is parsed, and symops are generated.
    """

    from pymatgen.symmetry.groups import SpaceGroup
    from pymatgen.core.operations import SymmOp
    import pymatgen.io.cif

    symops = []

    # try to parse xyz symops
    for symmetry_label in CIF_TAGS['symop']:

        xyz = data.get(symmetry_label)
        if not xyz:
            continue
        if isinstance(xyz, str):
            xyz = [xyz]
        try:
            symops = [SymmOp.from_xyz_string(s) for s in xyz]
            break
        except ValueError:
            continue

    # try to parse symbol
    if not symops:

        for symmetry_label in CIF_TAGS['spacegroup_name']:

            sg = data.get(symmetry_label)
            if not sg:
                continue
            sg = re.sub(r'[\s_]', '', sg)

            try:
                spg = pymatgen.io.cif.space_groups.get(sg)
                if not spg:
                    continue
                symops = SpaceGroup(spg).symmetry_ops
                break
            except ValueError:
                pass

            try:
                for d in pymatgen.io.cif._get_cod_data():
                    if sg == re.sub(r'\s+', '', d['hermann_mauguin']):
                        xyz = d['symops']
                        symops = [SymmOp.from_xyz_string(s) for s in xyz]
                        break
            except Exception:
                continue

            if symops:
                break

    # try to parse international number
    if not symops:
        for symmetry_label in CIF_TAGS['spacegroup_number']:
            num = data.get(symmetry_label)
            if not num:
                continue

            try:
                i = int(ase_convert_value(num))
                symops = SpaceGroup.from_int_number(i).symmetry_ops
                break
            except ValueError:
                continue

    if not symops:
        symops = [SymmOp.from_xyz_string(s) for s in ['x', 'y', 'z']]

    rotations = [op.rotation_matrix for op in symops]
    translations = [op.translation_vector for op in symops]

    return rotations, translations


def _frac_molecular_centres_ccdc(crystal):
    """Returns any geometric centres of molecules in the unit cell.
    Expects a ccdc Crystal object and returns fractional coordiantes.
    """

    frac_centres = []
    for comp in crystal.packing(inclusion='CentroidIncluded').components:
        coords = [a.fractional_coordinates for a in comp.atoms]
        x, y, z = zip(*coords)
        m = len(coords)
        frac_centres.append((sum(x) / m, sum(y) / m, sum(z) / m))
    frac_centres = np.mod(np.array(frac_centres), 1)
    return frac_centres[_unique_sites(frac_centres)]


def _atom_has_disorder(label, occupancy):
    """Return True if label ends with ? or occupancy is a number < 1.
    """
    return label.endswith('?') or (np.isscalar(occupancy) and occupancy < 1)


# def _snap_small_prec_coords(frac_coords):
#     """Find where frac_coords is within 1e-4 of 1/3 or 2/3, change to
#     1/3 and 2/3. Recommended by pymatgen's CIF parser. May use later.
#     """
#
#     frac_coords[np.abs(1 - 3 * frac_coords) < 1e-4] = 1 / 3.
#     frac_coords[np.abs(1 - 3 * frac_coords / 2) < 1e-4] = 2 / 3.
#     return frac_coords


def _heaviest_component(molecule):
    """Heaviest component (removes all but the heaviest component of the
    asym unit). Intended for removing solvents. Probably doesn't play
    well with disorder.
    """

    component_weights = []
    for component in molecule.components:
        weight = 0
        for a in component.atoms:
            if isinstance(a.atomic_weight, (float, int)):
                if isinstance(a.occupancy, (float, int)):
                    weight += a.occupancy * a.atomic_weight
                else:
                    weight += a.atomic_weight
        component_weights.append(weight)
    largest_component_ind = np.argmax(np.array(component_weights))
    molecule = molecule.components[largest_component_ind]
    return molecule


def _refcodes_from_families(refcode_families):
    """List of strings --> all CSD refcodes starting with any of the
    strings. Intended to be passed a list of families and return all
    refcodes in them.
    """

    try:
        import ccdc.search
    except (ImportError, RuntimeError) as _:
        msg = 'Failed to import csd-python-api, please check it is ' \
              'installed and licensed.'
        raise ImportError(msg)

    all_refcodes = []
    for refcode in refcode_families:
        query = ccdc.search.TextNumericSearch()
        query.add_identifier(refcode)
        hits = [hit.identifier for hit in query.search()]
        all_refcodes.extend(hits)

    # filter to unique refcodes
    seen = set()
    seen_add = seen.add
    refcodes = [
        refcode for refcode in all_refcodes
        if not (refcode in seen or seen_add(refcode))]

    return refcodes


def _gemmi_loop_to_dict(gemmi_loop):
    """gemmi Loop object --> dict, tags: values
    """

    tablified_loop = [[] for _ in range(len(gemmi_loop.tags))]
    n_cols = gemmi_loop.width()
    for i, item in enumerate(gemmi_loop.values):
        tablified_loop[i % n_cols].append(item)
    return {tag: l for tag, l in zip(gemmi_loop.tags, tablified_loop)}