Bumped version to 0.6.1. Updated CHANGELOG.

.pre-commit-config.yaml

@@ -33,7 +33,7 @@ repos:
     hooks:
       - id: mypy
         additional_dependencies:
-          [tokenize-rt==3.2.0, pydantic>=1.0.0, types-paramiko]
+          [tokenize-rt==3.2.0, pydantic>=1.0.0, types-paramiko, types-toml]
   - repo: local
     hooks:
       - id: tests

CHANGELOG.md

@@ -6,6 +6,12 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 
 ## [unreleased]
 
+## [0.6.1] - 2024-08-08
+
+### Added
+
+- Program version parser for `CREST` stdout.
+
 ## [0.6.0] - 2024-06-10
 
 ### Changed
@@ -108,7 +114,8 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 - Can return either `AtomicResult` or `FailedOperation` objects depending on whether calculation succeeded or failed.
 - Tests for all parsers and the main `parse` function.
 
-[unreleased]: https://github.com/coltonbh/qcparse/compare/0.6.0...HEAD
+[unreleased]: https://github.com/coltonbh/qcparse/compare/0.6.1...HEAD
+[0.6.1]: https://github.com/coltonbh/qcparse/releases/tag/0.6.1
 [0.6.0]: https://github.com/coltonbh/qcparse/releases/tag/0.6.0
 [0.5.3]: https://github.com/coltonbh/qcparse/releases/tag/0.5.3
 [0.5.2]: https://github.com/coltonbh/qcparse/releases/tag/0.5.2

pyproject.toml

@@ -1,10 +1,12 @@
 [tool.poetry]
 name = "qcparse"
-version = "0.6.0"
+version = "0.6.1"
 description = "A package for parsing Quantum Chemistry program file outputs into structured qcio data objects."
 authors = ["Colton Hicks <[email protected]>"]
 license = "MIT"
 readme = "README.md"
+repository = "https://github.com/coltonbh/qcparse"
+homepage = "https://github.com/coltonbh/qcparse"
 
 [tool.poetry.dependencies]
 python = "^3.8"
@@ -19,6 +21,7 @@ pre-commit = "^3.2.0"
 pytest-cov = "^4.0.0"
 black = ">=24.0.0"
 ruff = "^0.0.275"
+types-toml = "^0.10.8.20240310"
 
 [tool.poetry.scripts]
 qcparse = "qcparse.cli:main"

scripts/release.py

@@ -0,0 +1,115 @@
+import subprocess
+import sys
+from datetime import datetime
+
+import toml
+
+
+def get_repo_url():
+    """Get the repository URL from pyproject.toml or ask the user for it."""
+    try:
+        with open("pyproject.toml", "r") as file:
+            pyproject = toml.load(file)
+        repo_url = pyproject["tool"]["poetry"]["repository"]
+        return repo_url
+    except KeyError:
+        return input("Enter the repository URL (e.g., https://github.com/user/repo): ")
+
+
+def update_version_with_poetry(version):
+    """Update the version in pyproject.toml using Poetry."""
+    print("Updating version in pyproject.toml...")
+    subprocess.run(["poetry", "version", version], check=True)
+
+
+def update_changelog(version, repo_url):
+    """Update the CHANGELOG.md file with the new version and today's date."""
+    print("Updating CHANGELOG.md...")
+    with open("CHANGELOG.md", "r") as file:
+        lines = file.readlines()
+
+    today = datetime.today().strftime("%Y-%m-%d")
+    new_entry = f"\n## [{version}] - {today}\n"
+
+    # Insert the new entry after the ## [unreleased] section
+    for i, line in enumerate(lines):
+        if line.startswith("## [unreleased]"):
+            lines.insert(i + 1, new_entry)
+            break
+
+    # Update links at the bottom
+    unreleased_link = f"[unreleased]: {repo_url}/compare/{version}...HEAD\n"
+    new_version_link = f"[{version}]: {repo_url}/releases/tag/{version}\n"
+
+    # Ensure the new version link is added right after the [unreleased] link
+    for i, line in enumerate(lines):
+        if line.startswith("[unreleased]:"):
+            lines[i] = unreleased_link
+            lines.insert(i + 1, new_version_link)
+            break
+
+    with open("CHANGELOG.md", "w") as file:
+        file.writelines(lines)
+
+
+def run_git_commands(version):
+    """Run the git commands to commit the changes, create a new tag, and push."""
+    print("Running git commands...")
+    subprocess.run(["git", "add", "."], check=True)
+    subprocess.run(
+        ["git", "commit", "-m", f"Bumped version to {version}. Updated CHANGELOG."],
+        check=True,
+    )
+    subprocess.run(["git", "tag", version], check=True)
+    subprocess.run(["git", "push", "--tags"], check=True)
+    subprocess.run(["git", "push"], check=True)
+
+
+def confirm_version(version: str):
+    """Ask the user to confirm the version number before proceeding."""
+    while True:
+        response = (
+            input(f"Are you sure you want to release {version}? (Y/N): ")
+            .strip()
+            .lower()
+        )
+        if response in ["y", "n"]:
+            return response == "y"
+        else:
+            print("Invalid input. Please enter 'Y' or 'N'.")
+
+
+def main():
+    """Main entry point for the script."""
+    from pathlib import Path
+
+    if len(sys.argv) != 2:
+        print("Usage: release.py <version>")
+        sys.exit(1)
+
+    version = sys.argv[1]
+
+    original_pyproject = Path("pyproject.toml").read_text()
+    original_changelog = Path("CHANGELOG.md").read_text()
+
+    repo_url = get_repo_url()
+    update_version_with_poetry(version)
+    update_changelog(version, repo_url)
+    if confirm_version(version):
+        print("Proceeding with the release...")
+    else:
+        print("Reverting changes...")
+        Path("pyproject.toml").write_text(original_pyproject)
+        Path("CHANGELOG.md").write_text(original_changelog)
+        sys.exit(1)
+    try:
+        run_git_commands(version)
+    except Exception:
+        print("Reverting changes...")
+        Path("pyproject.toml").write_text(original_pyproject)
+        Path("CHANGELOG.md").write_text(original_changelog)
+        sys.exit(1)
+
+
+if __name__ == "__main__":
+    main()