Merge pull request #59 from mtzgroup/feature-update-qcop-qcio

CHANGELOG.md

@@ -6,6 +6,14 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 
 ## [unreleased]
 
+### Added
+
+- `release.py` script.
+
+### Changed
+
+- Updated `qcop` and `qcio`. Reverts back to `Structure.identifiers` over `Structure.ids`. Adds 10x performance gain to `xtb` by solving their overthreading issue.
+
 ## [0.8.0] - 2024-07-10
 
 ### Changed

pyproject.toml

@@ -4,25 +4,27 @@ version = "0.8.0"
 description = "A distributed system for scaling and parallelizing quantum chemistry calculations"
 authors = ["Colton Hicks <[email protected]>"]
 readme = "README.md"
+repository = "https://github.com/mtzgroup/bigchem"
 homepage = "https://github.com/mtzgroup/bigchem"
 license = "MIT"
 
 [tool.poetry.dependencies]
 python = "^3.8.1"
 celery = { version = "^5.3.4", extras = ["redis"] }
 pydantic = "^2.0.0"
-qcio = "^0.10.1"
-qcop = "^0.7.1"
+qcop = "^0.7.3"
 pydantic-settings = "^2.0.3"
 
 # A list of all of the optional dependencies, some of which are included in the below
 # `extras`. They can be opted into by apps. Clients should not need to install these.
 geometric = { version = "^1.0.1", optional = true }
 qcengine = { version = "^0.27.0", optional = true }
+xtb = { version = "^22.1", optional = true }
 
 [tool.poetry.extras]
 geometric = ["geometric"]
 qcengine = ["qcengine"]
+xtb = ["xtb"]
 
 [tool.poetry.group.dev.dependencies]
 black = "^24.0.0"
@@ -37,7 +39,9 @@ paramiko = "^3.0.0"
 types-paramiko = "^3.0.0.4"
 ruff = "^0.0.278"
 geometric = ">=1.0.1"
+qcengine = "^0.27.0"
 xtb = "^22.1"
+types-toml = "^0.10.8.20240310"
 
 
 [build-system]

scripts/release.py

@@ -0,0 +1,83 @@
+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 main():
+    """Main entry point for the script."""
+    if len(sys.argv) != 2:
+        print("Usage: release.py <version>")
+        sys.exit(1)
+
+    version = sys.argv[1]
+
+    repo_url = get_repo_url()
+    update_version_with_poetry(version)
+    update_changelog(version, repo_url)
+    run_git_commands(version)
+
+
+if __name__ == "__main__":
+    main()