diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 8baf822..546fe23 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -5,7 +5,7 @@ ci: repos: - repo: https://github.com/pre-commit/pre-commit-hooks - rev: "v4.6.0" + rev: "v5.0.0" hooks: - id: check-added-large-files @@ -17,7 +17,7 @@ repos: args: [--prose-wrap=always] - repo: https://github.com/astral-sh/ruff-pre-commit - rev: "v0.5.0" + rev: "v0.6.9" hooks: - id: ruff args: ["--fix", "--exit-non-zero-on-fix", "--show-fixes"] @@ -30,13 +30,13 @@ repos: # files: src - repo: https://github.com/abravalheri/validate-pyproject - rev: "v0.18" + rev: "v0.20.2" hooks: - id: validate-pyproject additional_dependencies: ["validate-pyproject-schema-store[all]"] - repo: https://github.com/python-jsonschema/check-jsonschema - rev: "0.28.6" + rev: "0.29.3" hooks: - id: check-dependabot - id: check-github-workflows diff --git a/README.md b/README.md index 4ce82a9..55fe7a9 100644 --- a/README.md +++ b/README.md @@ -21,9 +21,11 @@ be available as a Python package on PyPI :warning: ** ## Installation -Harmonwig is a simple Python CLI application, but it does rely on some other Python libraries that needs to be installed together. -Currently, the package is not yet available on PyPI, but it can still be installed directly from GitHub. -We recommend using `pipx`, which automatically creates an isolated Python environment and makes harmonwig available globally. +Harmonwig is a simple Python CLI application, but it does rely on some other +Python libraries that needs to be installed together. Currently, the package is +not yet available on PyPI, but it can still be installed directly from GitHub. +We recommend using `pipx`, which automatically creates an isolated Python +environment and makes harmonwig available globally. ```console $ pip install pipx @@ -31,14 +33,16 @@ $ pipx install "harmonwig @ git+https://github.com/ispg-group/harmonwig.git" ``` To upgrade harmonwig to the latest version run: + ```console pipx upgrade harmonwig ``` ## Usage -Harmonwig currently supports reading normal modes and frequency data from ORCA output files. -To generate 500 hundred sampled geometries from output file `orca_freq.out` run: +Harmonwig currently supports reading normal modes and frequency data from ORCA +output files. To generate 500 hundred sampled geometries from output file +`orca_freq.out` run: ```console harmonwig -n 500 orca_freq.out @@ -63,5 +67,5 @@ options: --freqthr LOW_FREQ_THR Low-frequency threshold -o OUTPUT_FNAME, --output-file OUTPUT_FNAME - Output file name + Output file name ```