Skip to content
Open

Fix sg #1501

Show file tree
Hide file tree
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
51 changes: 6 additions & 45 deletions emmet-core/emmet/core/featurization/robocrys/util.py
Original file line number Diff line number Diff line change
Expand Up @@ -21,11 +21,13 @@
from collections import defaultdict
from typing import TYPE_CHECKING

from emmet.core.io.pymatgen import Element, Species, get_el_sp, latexify_spacegroup
from emmet.core.io.pymatgen import Element, Species, get_el_sp, unicodeify_spacegroup

if TYPE_CHECKING:
from pathlib import Path

__all__ = ["unicodeify_spacegroup"]


def _get_common_formulas() -> dict[str, str]:
"""Retrieve common formula information from stored data."""
Expand Down Expand Up @@ -215,51 +217,10 @@ def superscript_number(string):
return string


def unicodeify_spacegroup(spacegroup_symbol: str) -> str:
"""Formats a spacegroup using unicode symbols.

E.g. Fd-3m -> Fd̅3m

Args:
spacegroup_symbol: A spacegroup symbol.

Returns:
The unicode formatted spacegroup symbol.
"""
subscript_unicode_map = {
0: "₀",
1: "₁",
2: "₂",
3: "₃",
4: "₄",
5: "₅",
6: "₆",
7: "₇",
8: "₈",
9: "₉",
}

symbol = latexify_spacegroup(spacegroup_symbol)

for number, unicode_number in subscript_unicode_map.items():
symbol = symbol.replace("$_{" + str(number) + "}$", unicode_number)

overline = "\u0305" # u"\u0304" (macron) is also an option
for char, rep in {
"$\\overline{": overline,
"$": "",
"{": "",
"}": "",
}.items():
symbol = symbol.replace(char, rep)

return symbol


def htmlify_spacegroup(spacegroup_symbol: str) -> str:
"""Formats a spacegroup using unicode symbols.

E.g. P-42_1m -> P̅42<sub>1</sub>m
E.g. P-42_1m -> P4̅2<sub>1</sub>m

Args:
spacegroup_symbol: A spacegroup symbol.
Expand All @@ -268,8 +229,8 @@ def htmlify_spacegroup(spacegroup_symbol: str) -> str:
The html formatted spacegroup symbol.
"""
overline = "\u0305" # u"\u0304" (macron) is also an option
symbol = re.sub(r"_(\d+)", r"<sub>\1</sub>", spacegroup_symbol)
symbol = re.sub(r"-(\d)", rf"{overline}\1", symbol)
symbol = re.sub(r"_(\d)", r"<sub>\1</sub>", spacegroup_symbol)
symbol = re.sub(r"-(\d)", rf"\1{overline}", symbol)
return symbol


Expand Down
1 change: 1 addition & 0 deletions emmet-core/emmet/core/io/pymatgen.py
Original file line number Diff line number Diff line change
Expand Up @@ -18,6 +18,7 @@
"htmlify": "util.string",
"latexify": "util.string",
"latexify_spacegroup": "util.string",
"unicodeify_spacegroup": "util.string",
"unicodeify": "util.string",
"Lattice": "core.lattice",
"Specie": "core.periodic_table",
Expand Down
10 changes: 8 additions & 2 deletions emmet-core/tests/featurization/robocrys/test_util.py
Original file line number Diff line number Diff line change
Expand Up @@ -88,12 +88,18 @@ def test_get_formatted_el():

def test_unicodeify_spacegroup():
spg_symbol = unicodeify_spacegroup("P-42_1m")
assert spg_symbol == "P̅42₁m"
assert spg_symbol == "P4̅2₁m"

spg_symbol2 = unicodeify_spacegroup("P2_12_12_1")
assert spg_symbol2 == "P2₁2₁2₁"


def test_htmlify_spacegroup():
spg_symbol = htmlify_spacegroup("P-42_1m")
assert spg_symbol == "P̅42<sub>1</sub>m"
assert spg_symbol == "P4̅2<sub>1</sub>m"

spg_symbol2 = htmlify_spacegroup("P2_12_12_1")
assert spg_symbol2 == "P2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>"


def test_load_condense_structure_json(test_condensed_structures):
Expand Down
Loading