Updated to qcio 0.10.2. Added release.py script.

.pre-commit-config.yaml

@@ -33,7 +33,7 @@ repos:
     hooks:
       - id: mypy
         additional_dependencies:
-          [pydantic>=2.0.0, types-paramiko, qcio>=0.10.1]
+          [pydantic>=2.0.0, types-paramiko, qcio>=0.10.1, types-toml]
   - repo: local
     hooks:
       - id: tests

CHANGELOG.md

@@ -6,6 +6,15 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 
 ## [unreleased]
 
+### Added
+
+- `release.py` script for automated releases.
+
+### Changed
+
+- Upgraded to `qcio 0.10.2` which reverts back to the default of `Structure.identifiers` instead of `Structure.ids`.
+- Fix depreciated call to `qcparse.parse_results` for the TeraChem adapter.
+
 ## [0.7.2] - 2024-07-12
 
 ### Added

pyproject.toml

@@ -5,12 +5,13 @@ description = "A package for operating Quantum Chemistry programs using qcio sta
 authors = ["Colton Hicks <github@coltonhicks.com>"]
 license = "MIT"
 readme = "README.md"
+repository = "https://github.com/coltonbh/qcop"
 homepage = "https://github.com/coltonbh/qcop"
 
 [tool.poetry.dependencies]
 python = "^3.8"
 qcparse = "^0.6.0"
-qcio = "^0.10.1"
+qcio = "^0.10.2"
 
 # A list of all of the optional dependencies, some of which are included in the below
 # `extras`. They can be opted into by apps.
@@ -36,6 +37,7 @@ geometric = "^1.0.1"
 qcelemental = "^0.26.0"
 qcengine = "^0.27.0"
 xtb = "^22.1"
+types-toml = "^0.10.8.20240310"
 
 [build-system]
 requires = ["poetry-core"]

qcop/adapters/terachem.py

@@ -64,7 +64,7 @@ def compute_results(
         stdout = execute_subprocess(
             self.program, [input_filename], update_func, update_interval
         )
-        parsed_output = qcparse.parse_results(stdout, self.program, "stdout")
+        parsed_output = qcparse.parse(stdout, self.program, "stdout")
         return parsed_output, stdout
 
     def collect_wfn(self) -> Dict[str, Union[str, bytes]]:

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()