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16 changes: 13 additions & 3 deletions .pre-commit-config.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -16,13 +16,23 @@ repos:
- id: debug-statements
- id: requirements-txt-fixer
- repo: https://github.com/astral-sh/ruff-pre-commit
# Ruff version.
rev: v0.1.6
hooks:
# Run the linter.
- id: ruff
types_or: [ python, pyi, jupyter ]
args: [ --fix ]
# Run the formatter.
- id: ruff-format
types_or: [ python, pyi, jupyter ]
- repo: https://github.com/glotzerlab/fix-license-header
rev: v0.4.1
hooks:
- id: fix-license-header
name: Fix License Headers
exclude: ^doc/|^tests/
types_or: [python]
args:
- --license-file=LICENSE
- --start=2
- --num=1
- --add=This file is from the parsnip project, released under the BSD 3-Clause License.
- --keep-before=#!
3 changes: 3 additions & 0 deletions parsnip/__init__.py
Original file line number Diff line number Diff line change
@@ -1,3 +1,6 @@
# Copyright (c) 2024, Glotzer Group
# This file is from the parsnip project, released under the BSD 3-Clause License.

"""``parsnip``: a package for the simple reading and processing of .cif files.

While there are many packages for handling cif files exist, the vast majority suffer
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3 changes: 3 additions & 0 deletions parsnip/_utils.py
Original file line number Diff line number Diff line change
@@ -1,3 +1,6 @@
# Copyright (c) 2024, Glotzer Group
# This file is from the parsnip project, released under the BSD 3-Clause License.

import numpy as np


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3 changes: 3 additions & 0 deletions parsnip/parse.py
Original file line number Diff line number Diff line change
@@ -1,3 +1,6 @@
# Copyright (c) 2024, Glotzer Group
# This file is from the parsnip project, released under the BSD 3-Clause License.

r"""Functions for parsing CIF files in Python.

.. include:: ../../README.rst
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3 changes: 3 additions & 0 deletions parsnip/patterns.py
Original file line number Diff line number Diff line change
@@ -1,3 +1,6 @@
# Copyright (c) 2024, Glotzer Group
# This file is from the parsnip project, released under the BSD 3-Clause License.

"""Functions and classes to process string data.

As with any text file format, some string manipulation may be required to process CIF
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3 changes: 3 additions & 0 deletions parsnip/unitcells.py
Original file line number Diff line number Diff line change
@@ -1,3 +1,6 @@
# Copyright (c) 2024, Glotzer Group
# This file is from the parsnip project, released under the BSD 3-Clause License.

"""Functions for constructing unit cells from CIF file data.

Rather than storing an entire unit cell's atomic positions, CIF files instead include
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4 changes: 3 additions & 1 deletion pyproject.toml
Original file line number Diff line number Diff line change
Expand Up @@ -14,8 +14,10 @@ authors = [
]
dependencies = ["numpy>=1.19"]
keywords = [
"Development Status :: 1 - Planning",
"Development Status :: 4 - Beta",
"License :: OSI Approved :: BSD License",
"Programming Language :: Python :: 3.7",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
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