style: add pre-commit

.clang-format

@@ -0,0 +1,10 @@
+BasedOnStyle: Google
+
+IndentWidth: 2
+ContinuationIndentWidth: 2
+TabWidth: 2
+UseTab: Never
+
+ColumnLimit: 80
+
+SortIncludes: false

.codespell/ignore_words.txt

@@ -0,0 +1,10 @@
+# Please include explanations for each ignored word (lowercase).
+# See https://docs.openverse.org/meta/codespell.html for docs.
+
+# src/diffpy/srreal/BaseDebyeSum.cpp:231,233
+# variable name
+multipl
+
+# src/tests/TestScatteringFactorTable.hpp:73-80
+# Custom alias name of C in test
+Ccustom

.flake8

@@ -0,0 +1,14 @@
+# As of now, flake8 does not natively support configuration via pyproject.toml
+# https://github.com/microsoft/vscode-flake8/issues/135
+[flake8]
+exclude =
+    .git,
+    __pycache__,
+    build,
+    dist,
+    doc/source/conf.py
+    site_scons/* # bring it back after updating scons tools
+max-line-length = 115
+# Ignore some style 'errors' produced while formatting by 'black'
+# https://black.readthedocs.io/en/stable/guides/using_black_with_other_tools.html#labels-why-pycodestyle-warnings
+extend-ignore = E203

.gitignore

@@ -1,19 +1,26 @@
-# Compiled Object files
-*.slo
-*.lo
-*.o
+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+*$py.class
+.exp
+.lib
+.dll
 
 # Compiled Dynamic libraries
 *.so
 *.dylib
 
+# Compiled Object files
+*.slo
+*.lo
+*.o
+
 # Compiled Static libraries
 *.lai
 *.la
 *.a.sconf_temp
 
 # SCons build files
-*.pyc
 .gdb_history
 .sconf_temp/
 .sconsign.dblite
@@ -24,16 +31,98 @@ errors.err
 /sconsvars.py
 tags
 
-# eclipse
+# Distribution / packaging
+.Python
+env/
+build/
+_build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+venv/
+*.egg-info/
+.installed.cfg
+*.egg
+bin/
+temp/
+tags/
+errors.err
+
+# PyInstaller
+#  Usually these files are written by a python script from a template
+#  before PyInstaller builds the exe, so as to inject date/other infos into it.
+*.manifest
+*.spec
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+MANIFEST
+
+# Unit test / coverage reports
+htmlcov/
+.tox/
+.coverage
+.coverage.*
+.cache
+nosetests.xml
+coverage.xml
+*,cover
+.hypothesis/
+
+# Translations
+*.mo
+*.pot
+
+# Mr Developer
+.mr.developer.cfg
 .project
 .pydevproject
 
-# source distribution tarball
-libdiffpy-*.tar.gz
+# Django stuff:
+*.log
+
+# Sphinx documentation
+docs/build/
+docs/source/generated/
+
+# pytest
+.pytest_cache/
+
+# PyBuilder
+target/
 
+# Editor files
+# mac
+.DS_Store
+*~
 
+# vim
+*.swp
+*.swo
+
+# pycharm
+.idea/
+
+# VSCode
+.vscode/
+
+# Visual Studio
 .vs/*
-.exp
-.lib
-.dll
-.vscode/*
+
+# eclipse
+.project
+.pydevproject
+
+# Ipython Notebook
+.ipynb_checkpoints
+
+# source distribution tarball
+libdiffpy-*.tar.gz

.isort.cfg

@@ -0,0 +1,5 @@
+[settings]
+# Keep import statement below line_length character limit
+line_length = 115
+multi_line_output = 3
+include_trailing_comma = True

.pre-commit-config.yaml

@@ -0,0 +1,84 @@
+default_language_version:
+  python: python3
+
+exclude: (?x)^.*\.(cif|dat)$
+
+ci:
+  autofix_commit_msg: |
+    [pre-commit.ci] auto fixes from pre-commit hooks
+  autofix_prs: true
+  autoupdate_branch: "pre-commit-autoupdate"
+  autoupdate_commit_msg: "[pre-commit.ci] pre-commit autoupdate"
+  autoupdate_schedule: monthly
+  skip: [no-commit-to-branch]
+  submodules: false
+
+repos:
+  - repo: https://github.com/pre-commit/pre-commit-hooks
+    rev: v4.6.0
+    hooks:
+      - id: check-yaml
+      - id: end-of-file-fixer
+      - id: trailing-whitespace
+      - id: check-case-conflict
+      - id: check-merge-conflict
+      - id: check-toml
+      - id: check-added-large-files
+
+  - repo: https://github.com/psf/black
+    rev: 24.4.2
+    hooks:
+      - id: black
+        files: \.py$
+
+  - repo: https://github.com/pycqa/isort
+    rev: 5.13.2
+    hooks:
+      - id: isort
+        args: ["--profile", "black"]
+        files: \.py$
+
+  - repo: https://github.com/pycqa/flake8
+    rev: 7.0.0
+    hooks:
+      - id: flake8
+        files: \.py$
+
+  - repo: https://github.com/pre-commit/mirrors-clang-format
+    rev: v20.1.6
+    hooks:
+      - id: clang-format
+        name: clang-format (C/C++)
+        files: \.(c|cpp|cc|cxx|h|hpp|hh)$
+
+  # Add this back after maintainance
+  # - repo: https://github.com/cpplint/cpplint
+  #   rev: 2.0.2
+  #   hooks:
+  #     - id: cpplint
+  #       name: cpplint (C/C++)
+  #       files: \.(c|cc|cpp|cxx|h|hh|hpp|hxx)$
+  #       args:
+  #       - --filter=
+  #           -whitespace/line_length
+  #           ,-legal/copyright
+  #           ,-build/header_guard
+  #           ,-build/include_order
+  #           ,-build/include_what_you_use
+
+  - repo: https://github.com/codespell-project/codespell
+    rev: v2.3.0
+    hooks:
+      - id: codespell
+        additional_dependencies:
+          - tomli
+        args:
+          - "--ignore-words=./.codespell/ignore_words.txt"
+
+  - repo: https://github.com/pre-commit/pre-commit-hooks
+    rev: v4.4.0
+    hooks:
+      - id: no-commit-to-branch
+        name: Prevent commit to main branch
+        args: ["--branch", "main"]
+        stages: [pre-commit]