add bumpver

README.md

@@ -78,3 +78,17 @@ cgo.write_cube("./homo.cube", orbital_nr=0)
 Here's the resulting cube file, illustrating the constrained region of evaluation:
 
 <img src="examples/example.png" width="500">
+
+
+### For maintainers:
+
+In order to make a new release of the library and publish to PYPI, run
+
+```shell
+bumpver update --major/--minor/--patch
+```
+
+This will
+
+- update version numbers, make a corresponding git commit and a git tag;
+- push this commit and tag to Github, which triggers the Github Action that makes a new Github Release and publishes the package to PYPI.

pyproject.toml

@@ -28,7 +28,7 @@ dependencies = [
 "Bug Tracker" = "https://github.com/nanotech-empa/cp2k-spm-tools/issues"
 
 [project.optional-dependencies]
-dev = ["ruff", "pre-commit"]
+dev = ["ruff", "pre-commit", "bumpver>=2023.1129"]
 
 [project.scripts]
 cp2k-bader-bond-order = "cp2k_spm_tools.cli.bader_bond_order:main"
@@ -61,3 +61,17 @@ exclude = ["*.ipynb"]
 fixable = ["ALL"]
 select = ["E", "F", "I", "W"]
 ignore = ["E402", "E501", "E741", "E722"]
+
+[tool.bumpver]
+current_version = "v1.4.4"
+version_pattern = "vMAJOR.MINOR.PATCH[PYTAGNUM]"
+commit_message = "Bump version {old_version} -> {new_version}"
+commit = true
+tag = true
+push = true
+
+[tool.bumpver.file_patterns]
+"pyproject.toml" = [
+  'version = "{pep440_version}"',
+  'current_version = "{version}"',
+]