From b0f947cccb5d75df105508798c19d83dce00d11b Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 1 Apr 2024 16:57:47 +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/asottile/pyupgrade: v3.15.0 → v3.15.2](https://github.com/asottile/pyupgrade/compare/v3.15.0...v3.15.2) - [github.com/psf/black: 23.12.1 → 24.3.0](https://github.com/psf/black/compare/23.12.1...24.3.0) - [github.com/PyCQA/flake8: 6.1.0 → 7.0.0](https://github.com/PyCQA/flake8/compare/6.1.0...7.0.0) - [github.com/nbQA-dev/nbQA: 1.7.1 → 1.8.5](https://github.com/nbQA-dev/nbQA/compare/1.7.1...1.8.5) - [github.com/kynan/nbstripout: 0.6.1 → 0.7.1](https://github.com/kynan/nbstripout/compare/0.6.1...0.7.1) --- .pre-commit-config.yaml | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index fd9f1e3..2c9de4c 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -16,7 +16,7 @@ repos: - id: debug-statements - id: requirements-txt-fixer - repo: https://github.com/asottile/pyupgrade - rev: 'v3.15.0' + rev: 'v3.15.2' hooks: - id: pyupgrade args: @@ -28,17 +28,17 @@ repos: args: - --profile=black - repo: https://github.com/psf/black - rev: '23.12.1' + rev: '24.3.0' hooks: - id: black - repo: https://github.com/PyCQA/flake8 - rev: '6.1.0' + rev: '7.0.0' hooks: - id: flake8 args: - --max-line-length=100 - repo: https://github.com/nbQA-dev/nbQA - rev: 1.7.1 + rev: 1.8.5 hooks: - id: nbqa-pyupgrade args: @@ -51,7 +51,7 @@ repos: args: - --nbqa-mutate - repo: https://github.com/kynan/nbstripout - rev: 0.6.1 + rev: 0.7.1 hooks: - id: nbstripout args: From 17bc58da5bbd017c3b036598cfb9f43ee59d0fa5 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 1 Apr 2024 17:01:04 +0000 Subject: [PATCH 2/2] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- notebooks/signac_107_Integration_with_Sacred.ipynb | 6 +++--- projects/flow.gmx-mtools/src/calc_density.py | 1 + projects/flow.gmx-mtools/src/project.py | 1 + projects/flow.hoomd.lj/src/project.py | 1 + projects/flow.sklearn.init-ParameterGrid/init.py | 1 + 5 files changed, 7 insertions(+), 3 deletions(-) diff --git a/notebooks/signac_107_Integration_with_Sacred.ipynb b/notebooks/signac_107_Integration_with_Sacred.ipynb index b696a40..4f247bd 100644 --- a/notebooks/signac_107_Integration_with_Sacred.ipynb +++ b/notebooks/signac_107_Integration_with_Sacred.ipynb @@ -2,7 +2,7 @@ "cells": [ { "cell_type": "markdown", - "id": "alert-prague", + "id": "0", "metadata": {}, "source": [ "# 1.7 Integration with Sacred\n", @@ -16,7 +16,7 @@ }, { "cell_type": "markdown", - "id": "final-virus", + "id": "1", "metadata": {}, "source": [ "\n", @@ -39,7 +39,7 @@ }, { "cell_type": "markdown", - "id": "registered-margin", + "id": "2", "metadata": {}, "source": [ "Then we can integrate that experiment on a *per job* basis as defined in `project.py` :\n", diff --git a/projects/flow.gmx-mtools/src/calc_density.py b/projects/flow.gmx-mtools/src/calc_density.py index 018fc64..22ac814 100644 --- a/projects/flow.gmx-mtools/src/calc_density.py +++ b/projects/flow.gmx-mtools/src/calc_density.py @@ -1,4 +1,5 @@ """Calculates the density of a system over the length of a trajectory""" + import os import matplotlib diff --git a/projects/flow.gmx-mtools/src/project.py b/projects/flow.gmx-mtools/src/project.py index c9a7759..2ee58e2 100644 --- a/projects/flow.gmx-mtools/src/project.py +++ b/projects/flow.gmx-mtools/src/project.py @@ -1,4 +1,5 @@ """Define the project's workflow logic.""" + import mbuild as mb import signac from flow import FlowProject diff --git a/projects/flow.hoomd.lj/src/project.py b/projects/flow.hoomd.lj/src/project.py index 009cedc..870458a 100644 --- a/projects/flow.hoomd.lj/src/project.py +++ b/projects/flow.hoomd.lj/src/project.py @@ -5,6 +5,7 @@ $ python src/project.py --help """ + from flow import FlowProject diff --git a/projects/flow.sklearn.init-ParameterGrid/init.py b/projects/flow.sklearn.init-ParameterGrid/init.py index c172a4b..4d2a1b1 100644 --- a/projects/flow.sklearn.init-ParameterGrid/init.py +++ b/projects/flow.sklearn.init-ParameterGrid/init.py @@ -4,6 +4,7 @@ See also: https://scikit-learn.org/stable/modules/generated/sklearn.model_selection.RandomizedSearchCV.html """ + import joblib import signac from sklearn import datasets, svm