CI: add GitHub Actions, Ruff linting, templates, and license

.github/ISSUE_TEMPLATE/bug-report.md

@@ -0,0 +1,37 @@
+---
+name: Bug Report
+about: Submit an issue with the project
+title: ''
+
+---
+
+### Description
+<!--Give a short, clear description of the issue. Include what you tried,
+what went wrong, and what you expected to happen.-->
+
+
+### Your Setup
+<!--Include relevant versions by running:
+
+python --version
+pip show spectroplot
+
+Include the versions of any other relevant libraries, if applicable.-->
+
+* Operating System:
+* Python version:
+* spectroplot version:
+
+### Example Code
+<!--Give a minimal, complete, and verifiable example.-->
+
+```bash
+# Paste the command you ran and the output.
+
+```
+
+### Error Message
+
+```
+# Paste the complete error traceback here, if an error occurred.
+```

.github/ISSUE_TEMPLATE/config.yml

@@ -0,0 +1 @@
+blank_issues_enabled: false

.github/ISSUE_TEMPLATE/feature_request.md

@@ -0,0 +1,13 @@
+---
+name: Feature request
+about: Suggest a feature/idea for this project
+title: ''
+
+---
+
+### Description of the problem/new feature
+<!--Give a short, clear description of the problem or new feature.-->
+
+
+### Description of a possible solution or alternative
+<!--Discuss in detail how the problem can be solved, or the benefit of an added feature.-->

.github/PULL_REQUEST_TEMPLATE.md

@@ -0,0 +1,34 @@
+<!--Please fill out all sections of the pull request template.-->
+
+### Description
+<!--Describe the pull request in detail, telling why the changes
+are required and/or what problems they fix. Link or add the issue number
+for any existing issues that the pull request solves.
+
+Note that it is preferred to file an issue first, so that details can be
+discussed/finalized before a pull request is created.-->
+
+
+### Type of Pull Request
+<!--Put an x in all boxes that apply, like so: - [x] Bug Fix-->
+
+- [ ] Bug Fix
+- [ ] New Feature
+- [ ] Miscellaneous Changes (refactor, code improvements, etc.)
+- [ ] Documentation or Example Programs
+
+### Pull Request Checklist
+<!--Fill in all boxes with an x to verify.
+
+To run tests locally, type the following command: pytest tests/
+
+To lint files using ruff: ruff check src/
+-->
+
+- [ ] New code and/or documentation is valid for use with the BSD 3-Clause license.
+- [ ] New code is fully documented with docstrings that follow Numpy style,
+      if applicable.
+- [ ] New code follows package conventions (max 80 chars per line, etc.),
+      if applicable.
+- [ ] Added/updated tests and ensured they pass locally, if applicable.
+- [ ] Verified that `ruff check src/` passes, if applicable.

CONTRIBUTING.md

@@ -0,0 +1,41 @@
+# Contributing to spectroplot
+
+Thank you for your interest in contributing!
+
+## Reporting issues
+
+- Use the issue templates for bug reports and feature requests.
+- Include a minimal, complete, and verifiable example.
+- Include your Python version, OS, and spectroplot version.
+
+## Pull requests
+
+- Open an issue first to discuss changes before submitting a PR.
+- Keep changes focused — one PR per feature/bugfix.
+- Follow the existing code style: 80-character line limit, Numpy-style
+  docstrings, descriptive variable names.
+- Write tests for new functionality and ensure all tests pass:
+
+```
+pytest tests/
+```
+
+- Run Ruff before submitting:
+
+```
+ruff check src/
+```
+
+## Code style
+
+- Maximum line length: 80 characters.
+- Docstrings follow the Numpy documentation style.
+- Imports: standard library, third-party, local — each group separated
+  by a blank line.
+- No commented-out code; remove dead code.
+- Prefer ``np.asarray(..., dtype=float)`` over implicit list coercion.
+
+## Licensing
+
+By contributing, you agree that your contributions will be licensed
+under the project's BSD 3-Clause license.

LICENSE

@@ -1,21 +1,29 @@
-MIT License
+BSD 3-Clause License
 
-Copyright (c) 2026 Emmanuel Bourret
+Copyright (c) 2026, Emmanuel Bourret
+All rights reserved.
 
-Permission is hereby granted, free of charge, to any person obtaining a copy
-of this software and associated documentation files (the "Software"), to deal
-in the Software without restriction, including without limitation the rights
-to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
-copies of the Software, and to permit persons to whom the Software is
-furnished to do so, subject to the following conditions:
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
 
-The above copyright notice and this permission notice shall be included in all
-copies or substantial portions of the Software.
+1. Redistributions of source code must retain the above copyright notice, this
+   list of conditions and the following disclaimer.
 
-THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
-IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
-FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
-AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
-LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
-OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
-SOFTWARE.
+2. Redistributions in binary form must reproduce the above copyright notice,
+   this list of conditions and the following disclaimer in the documentation
+   and/or other materials provided with the distribution.
+
+3. Neither the name of the copyright holder nor the names of its
+   contributors may be used to endorse or promote products derived from
+   this software without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
+FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
+SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
+OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

pyproject.toml

@@ -7,6 +7,7 @@ name = "spectroplot"
 version = "0.1.0"
 description = "Plot optical spectra from ORCA output, spectrum, and ESD root files"
 requires-python = ">=3.10"
+license = {text = "BSD-3-Clause"}
 dependencies = [
     "numpy>=1.21",
     "pandas>=1.3",

src/spectroplot/__init__.py

@@ -6,6 +6,9 @@
     Class for reading and parsing spectrum files.
 main
     CLI entry point.
+
+Created on June 30, 2026
+@author: Emmanuel Bourret
 """
 
 from spectroplot.data_reader import SpectrumData as SpectrumData

src/spectroplot/__main__.py

@@ -1,3 +1,9 @@
+"""Allows ``python -m spectroplot`` to invoke the CLI entry point.
+
+Created on June 30, 2026
+@author: Emmanuel Bourret
+"""
+
 from spectroplot import main
 
 main()

src/spectroplot/_patterns.py

@@ -1,4 +1,8 @@
-"""Compiled regular expressions shared across modules."""
+"""Compiled regular expressions shared across modules.
+
+Created on July 1, 2026
+@author: Emmanuel Bourret
+"""
 
 import re
 from spectroplot.global_constants import RE_SPECTRUM_ROOT_PATTERN

src/spectroplot/data_reader.py

@@ -1,3 +1,9 @@
+"""Reader for ORCA output, experimental, and ESD spectrum files.
+
+Created on January 10, 2026
+@author: Emmanuel Bourret
+"""
+
 import logging
 import re                           #regex
 

src/spectroplot/functions.py

@@ -1,3 +1,9 @@
+"""Utility functions for spectrum processing and plotting.
+
+Created on January 10, 2026
+@author: Emmanuel Bourret
+"""
+
 from typing import Optional
 import numpy as np                      #element-wise tensor processing
 import pandas as pd                     #dataframe processing

src/spectroplot/global_constants.py

@@ -1,5 +1,8 @@
 """Global constants and default configuration for spectroplot.
 
+Created on January 10, 2026
+@author: Emmanuel Bourret
+
 All-capitals names are true constants. Lowercase names are
 user-configurable defaults that can be overridden via CLI flags or
 by modifying this file directly.

src/spectroplot/spectroplot.py

@@ -1,3 +1,9 @@
+"""Entry point and plotting functions for the spectroplot CLI.
+
+Created on June 30, 2026
+@author: Emmanuel Bourret
+"""
+
 import sys                              #sys files processing
 from typing import Optional
 from pathlib import Path                #path processing

tests/test_data_reader.py

@@ -1,3 +1,9 @@
+"""Tests for the SpectrumData file reader.
+
+Created on June 29, 2026
+@author: Emmanuel Bourret
+"""
+
 import sys
 sys.path.insert(0, "src")
 

tests/test_functions.py

@@ -1,3 +1,9 @@
+"""Tests for spectrum processing utility functions.
+
+Created on June 29, 2026
+@author: Emmanuel Bourret
+"""
+
 import numpy as np
 import pandas as pd
 import sys

tests/test_integration.py

@@ -1,3 +1,9 @@
+"""Integration tests for the full spectroplot pipeline.
+
+Created on June 30, 2026
+@author: Emmanuel Bourret
+"""
+
 import sys
 from pathlib import Path
 from unittest.mock import MagicMock, patch