From cef54c07bba9a405ad32ff3075b7cf67dc0a6d3b Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 7 Sep 2026 22:43:58 +0000 Subject: [PATCH 1/2] [pre-commit.ci] pre-commit autoupdate MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/astral-sh/ruff-pre-commit: v0.16.2 → v0.16.6](https://github.com/astral-sh/ruff-pre-commit/compare/v0.16.2...v0.16.6) - [github.com/pycqa/isort: 9.0.0b2 → 9.0.1](https://github.com/pycqa/isort/compare/9.0.0b2...9.0.1) --- .pre-commit-config.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index c032c8a69..ef8dbb272 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -10,7 +10,7 @@ ci: repos: - repo: https://github.com/astral-sh/ruff-pre-commit # Ruff version. - rev: v0.16.2 + rev: v0.16.6 hooks: # Run the linter. - id: ruff @@ -26,7 +26,7 @@ repos: exclude: 'setup.cfg|gmso/tests/files/.*' - repo: https://github.com/pycqa/isort - rev: 9.0.0b2 + rev: 9.0.1 hooks: - id: isort name: isort (python) From ed6e2f6507d5e81fe0ead35205f97605665e1e01 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 7 Sep 2026 22:46:03 +0000 Subject: [PATCH 2/2] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- README.md | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/README.md b/README.md index 5dff7eae4..2ea00d60a 100644 --- a/README.md +++ b/README.md @@ -22,16 +22,15 @@ from mbuild.lib.molecules import Ethane from gmso.external.convert_mbuild import from_mbuild from gmso.parameterization import apply from gmso.formats.lammpsdata import write_lammpsdata + # Start with a mBuild compound mb_ethane = Ethane() -oplsaa = ffutils.FoyerFFs().load('oplsaa').to_gmso_ff() +oplsaa = ffutils.FoyerFFs().load("oplsaa").to_gmso_ff() # atomtype the system with foyer, and convert the resulting structure to a topology gmso_ethane = from_mbuild(mb_ethane) -apply(top=gmso_ethane, - forcefields=oplsaa, - identify_connections=True) +apply(top=gmso_ethane, forcefields=oplsaa, identify_connections=True) # Write out lammps datafile -write_lammpsdata(gmso_ethane, filename='ethane.lammps', atom_style='full') +write_lammpsdata(gmso_ethane, filename="ethane.lammps", atom_style="full") ``` Introduction