Composition support formula strings with curly brackets
#4283
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this PR extends the existing bracket normalization for square brackets to curly brackets important e.g. for bulk metallic glass compositions
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Thanks @janosh! Enabled auto-merge on this, looks like there's an unrelated linting error |
mkhorton
approved these changes
Feb 10, 2025
src/pymatgen/io/vasp/outputs.py:4724: error: Unsupported operand types for < ("int" and "None") [operator]
src/pymatgen/io/vasp/outputs.py:4724: note: Right operand is of type "int | None"
Found 1 error in 1 file (checked 295 source files)
auto-merge was automatically disabled
February 10, 2025 10:46
Head branch was pushed to by a user without write access
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@mkhorton i fixed the lint error. now there's another unrelated issue: from coverage.sqldata import CoverageData as CoverageData # pylint: disable=useless-import-alias
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/Users/runner/micromamba/envs/pmg/lib/python3.11/site-packages/coverage/sqldata.py", line 16, in <module>
import sqlite3
File "/Users/runner/micromamba/envs/pmg/lib/python3.11/sqlite3/__init__.py", line 57, in <module>
from sqlite3.dbapi2 import *
File "/Users/runner/micromamba/envs/pmg/lib/python3.11/sqlite3/dbapi2.py", line 27, in <module>
from _sqlite3 import *
ImportError: dlopen(/Users/runner/micromamba/envs/pmg/lib/python3.11/lib-dynload/_sqlite3.cpython-311-darwin.so, 0x0002): Symbol not found: _sqlite3_enable_load_extension
Referenced from: <52946D93-13ED-30[78](https://github.com/materialsproject/pymatgen/actions/runs/13239058137/job/36950164427#step:8:79)-8584-03D10CF0E4D2> /Users/runner/micromamba/envs/pmg/lib/python3.11/lib-dynload/_sqlite3.cpython-311-darwin.so
Expected in: <7A829707-57EA-3128-A489-DFB2872CC69A> /usr/lib/libsqlite3.dylib |
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This PR extends the existing bracket normalization for square brackets
[...]to curly brackets{...}. Important e.g. for a few of the 8k+ metallic glass compositions reported in Ward et al. (2018) https://doi.org/10.1016/j.actamat.2018.08.002. previously, some of those formulas raisedi added 5 unit tests to ensure they now parse correctly