From 116d7c410679ad6e1d98daff041138aaa79896f0 Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Sat, 7 Sep 2024 15:10:32 -0400 Subject: [PATCH 01/13] Use `setuptools_scm` for version number configuration --- README.md | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 63e83ccf..dcf82926 100644 --- a/README.md +++ b/README.md @@ -38,12 +38,13 @@ To install `selector` with `pip`, we can install the latest stable release from pip install qc-selector ``` +To download the prebuilt wheel files, visit the [PyPI page](https://pypi.org/project/qc-selector/) +and [GitHub releases](https://github.com/theochem/Selector/tags). + In addition, we can install the latest development version from the GitHub repository as follows: ```bash - # Install the latest development version. - - # install the development version + # install the latest development version pip install git+https://github.com/theochem/Selector.git ``` From 70cc67eda2c24191aac908360d89735b09185ff1 Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Sat, 7 Sep 2024 15:55:32 -0400 Subject: [PATCH 02/13] Use `setuptools_scm` for tagging version --- pyproject.toml | 17 ++++++++++++++--- 1 file changed, 14 insertions(+), 3 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index f53f60f9..0d6f51ec 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -24,7 +24,6 @@ [project] # https://packaging.python.org/en/latest/specifications/declaring-project-metadata/ name = "qc-selector" -version = "0.0.2b4" description = "Subset selection with maximum diversity." readme = "README.md" #requires-python = ">=3.9,<4.0" @@ -53,6 +52,7 @@ classifiers = [ "Natural Language :: English", "Operating System :: MacOS", "Operating System :: Microsoft :: Windows", + "Operating System :: Unix", "Operating System :: POSIX", "Operating System :: POSIX :: Linux", "Programming Language :: Python", @@ -61,9 +61,17 @@ classifiers = [ "Programming Language :: Python :: 3.10", "Programming Language :: Python :: 3.11", "Programming Language :: Python :: 3.12", + "Topic :: Scientific/Engineering", + "Topic :: Sociology", + ] -dynamic = ["dependencies", "optional-dependencies"] +# version = "0.0.2b4" +dynamic = [ + "dependencies", + "optional-dependencies", + "version", + ] # not using this section now but it's here for reference # # Required dependencies for install/usage of your package or application @@ -167,13 +175,16 @@ repository = "https://github.com/theochem/Selector" [build-system] # Minimum requirements for the build system to execute. -requires = ["setuptools", "wheel"] +requires = ["setuptools>=64", "setuptools-scm>=8", "wheel"] build-backend = "setuptools.build_meta" [tool.setuptools.dynamic] dependencies = {file = ["requirements.txt"]} optional-dependencies = {dev = { file = ["requirements_dev.txt"] }} +[tool.setuptools_scm] +# can be empty if no extra settings are needed, presence enables setuptools-scm + [tool.setuptools] # https://setuptools.pypa.io/en/latest/userguide/pyproject_config.html platforms = ["Linux", "Windows", "MacOS"] From e66814c8cf7fa9e8095afd54fe35053ddcb157aa Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Sat, 7 Sep 2024 16:03:50 -0400 Subject: [PATCH 03/13] Update ignore list --- MANIFEST.in | 5 +++++ pyproject.toml | 2 +- 2 files changed, 6 insertions(+), 1 deletion(-) diff --git a/MANIFEST.in b/MANIFEST.in index 936186d1..f6f0b8ea 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -3,5 +3,10 @@ include MANIFEST.in include CODE_OF_CONDUCT.md include versioneer.py +prune selector/methods/tests +prune selector/measures/tests +prune notebooks +prune book + graft selector global-exclude *.py[cod] __pycache__ *.so diff --git a/pyproject.toml b/pyproject.toml index 0d6f51ec..4b71cc9e 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -200,7 +200,7 @@ selector = ["*.xml"] # Python modules and packages that are included in the # distribution package (and therefore become importable) [tool.setuptools.packages.find] -exclude = ["*/*/tests", "tests_*", "examples", "book"] +exclude = ["*/*/tests", "tests_*", "examples", "book/content", "notebooks"] # PDM example From f650c032b39dbbc960fa49278cbf4273295e9e5c Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Sat, 7 Sep 2024 16:57:00 -0400 Subject: [PATCH 04/13] Update headers --- HEADER | 43 +++++++++++----------- selector/__init__.py | 8 ++-- selector/measures/{init.py => __init__.py} | 8 ++-- selector/measures/converter.py | 8 ++-- selector/measures/diversity.py | 8 ++-- selector/measures/similarity.py | 8 ++-- selector/measures/tests/__init__.py | 8 ++-- selector/measures/tests/common.py | 8 ++-- selector/measures/tests/test_converter.py | 8 ++-- selector/measures/tests/test_diversity.py | 8 ++-- selector/methods/__init__.py | 8 ++-- selector/methods/base.py | 8 ++-- selector/methods/distance.py | 8 ++-- selector/methods/partition.py | 8 ++-- selector/methods/similarity.py | 6 ++- selector/methods/tests/__init__.py | 8 ++-- selector/methods/tests/common.py | 8 ++-- selector/methods/tests/test_distance.py | 8 ++-- selector/methods/tests/test_partition.py | 8 ++-- selector/methods/tests/test_similarity.py | 8 ++-- selector/methods/utils.py | 8 ++-- updateheaders.py | 23 +++++++----- 22 files changed, 134 insertions(+), 90 deletions(-) rename selector/measures/{init.py => __init__.py} (78%) diff --git a/HEADER b/HEADER index f800a6d5..95b58d88 100644 --- a/HEADER +++ b/HEADER @@ -1,22 +1,21 @@ -# -*- coding: utf-8 -*- -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. -# -# Copyright (C) 2023 The QC-Devs Community -# -# This file is part of Selector. -# -# Selector is free software; you can redistribute it and/or -# modify it under the terms of the GNU General Public License -# as published by the Free Software Foundation; either version 3 -# of the License, or (at your option) any later version. -# -# Selector is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program; if not, see -# -# -- + +The Selector is a Python library of algorithms for selecting diverse +subsets of data for machine-learning. + +Copyright (C) 2022-2024 The QC-Devs Community + +This file is part of Selector. + +Selector is free software; you can redistribute it and/or +modify it under the terms of the GNU General Public License +as published by the Free Software Foundation; either version 3 +of the License, or (at your option) any later version. + +Selector is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program; if not, see + diff --git a/selector/__init__.py b/selector/__init__.py index 498e14b9..00a9a839 100644 --- a/selector/__init__.py +++ b/selector/__init__.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/selector/measures/init.py b/selector/measures/__init__.py similarity index 78% rename from selector/measures/init.py rename to selector/measures/__init__.py index 7319c04a..d097f234 100644 --- a/selector/measures/init.py +++ b/selector/measures/__init__.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/selector/measures/converter.py b/selector/measures/converter.py index e44c9b7b..bd28be4a 100644 --- a/selector/measures/converter.py +++ b/selector/measures/converter.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/selector/measures/diversity.py b/selector/measures/diversity.py index c7bc9e24..eeede780 100644 --- a/selector/measures/diversity.py +++ b/selector/measures/diversity.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/selector/measures/similarity.py b/selector/measures/similarity.py index 3b8b8791..b9ed1beb 100644 --- a/selector/measures/similarity.py +++ b/selector/measures/similarity.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/selector/measures/tests/__init__.py b/selector/measures/tests/__init__.py index 3975849c..22d16e3e 100644 --- a/selector/measures/tests/__init__.py +++ b/selector/measures/tests/__init__.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/selector/measures/tests/common.py b/selector/measures/tests/common.py index c84a37fb..041b9d41 100644 --- a/selector/measures/tests/common.py +++ b/selector/measures/tests/common.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/selector/measures/tests/test_converter.py b/selector/measures/tests/test_converter.py index baf37ff3..7baf7840 100644 --- a/selector/measures/tests/test_converter.py +++ b/selector/measures/tests/test_converter.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/selector/measures/tests/test_diversity.py b/selector/measures/tests/test_diversity.py index cc03b2a6..da2f5811 100644 --- a/selector/measures/tests/test_diversity.py +++ b/selector/measures/tests/test_diversity.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/selector/methods/__init__.py b/selector/methods/__init__.py index 5fbfca08..14e39e5d 100644 --- a/selector/methods/__init__.py +++ b/selector/methods/__init__.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/selector/methods/base.py b/selector/methods/base.py index 94ca480d..d9263d7e 100644 --- a/selector/methods/base.py +++ b/selector/methods/base.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/selector/methods/distance.py b/selector/methods/distance.py index 9bbaed32..4c25403c 100644 --- a/selector/methods/distance.py +++ b/selector/methods/distance.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/selector/methods/partition.py b/selector/methods/partition.py index dcb14eca..ee8a5367 100644 --- a/selector/methods/partition.py +++ b/selector/methods/partition.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/selector/methods/similarity.py b/selector/methods/similarity.py index 23e49a44..5f613b3f 100644 --- a/selector/methods/similarity.py +++ b/selector/methods/similarity.py @@ -1,5 +1,7 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- +# +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. # # Copyright (C) 2022-2024 The QC-Devs Community # diff --git a/selector/methods/tests/__init__.py b/selector/methods/tests/__init__.py index 89c34795..e8247618 100644 --- a/selector/methods/tests/__init__.py +++ b/selector/methods/tests/__init__.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/selector/methods/tests/common.py b/selector/methods/tests/common.py index 57ff5da7..98a843e4 100644 --- a/selector/methods/tests/common.py +++ b/selector/methods/tests/common.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/selector/methods/tests/test_distance.py b/selector/methods/tests/test_distance.py index 062c7426..022c7e90 100644 --- a/selector/methods/tests/test_distance.py +++ b/selector/methods/tests/test_distance.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/selector/methods/tests/test_partition.py b/selector/methods/tests/test_partition.py index 929790cc..ced6cc8d 100644 --- a/selector/methods/tests/test_partition.py +++ b/selector/methods/tests/test_partition.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/selector/methods/tests/test_similarity.py b/selector/methods/tests/test_similarity.py index 1dcf9cea..09d7d654 100644 --- a/selector/methods/tests/test_similarity.py +++ b/selector/methods/tests/test_similarity.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/selector/methods/utils.py b/selector/methods/utils.py index 6172bb44..6e6be010 100644 --- a/selector/methods/utils.py +++ b/selector/methods/utils.py @@ -1,7 +1,9 @@ -# The Selector library provides a set of tools for selecting a -# subset of the dataset and computing diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. +# +# Copyright (C) 2022-2024 The QC-Devs Community # # This file is part of Selector. # diff --git a/updateheaders.py b/updateheaders.py index 6550f850..14275347 100644 --- a/updateheaders.py +++ b/updateheaders.py @@ -1,16 +1,18 @@ -# The selector library provides a set of tools to select molecule -# subset with maximum molecular diversity. +# -*- coding: utf-8 -*- # -# Copyright (C) 2023 The QC-Devs Community +# The Selector is a Python library of algorithms for selecting diverse +# subsets of data for machine-learning. # -# This file is part of selector. +# Copyright (C) 2022-2024 The QC-Devs Community # -# selector is free software; you can redistribute it and/or +# This file is part of Selector. +# +# Selector is free software; you can redistribute it and/or # modify it under the terms of the GNU General Public License # as published by the Free Software Foundation; either version 3 # of the License, or (at your option) any later version. # -# selector is distributed in the hope that it will be useful, +# Selector is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. @@ -54,8 +56,11 @@ def fix_python(fn, lines, header_lines): # add new header (insert in reverse order) for hline in header_lines[::-1]: lines.insert(0, ("# " + hline).strip() + "\n") - # add a source code encoding line - lines.insert(0, "# -*- coding: utf-8 -*-\n") + + if not hline.startswith("# -*- coding: utf-8 -*-"): + # add a source code encoding line + lines.insert(0, "# -*- coding: utf-8 -*-\n") + if do_shebang: lines.insert(0, "#!/usr/bin/env python\n") @@ -95,7 +100,7 @@ def iter_subdirs(root): def main(): - source_dirs = [".", "doc", "scripts", "tools"] + list(iter_subdirs("procrustes")) + source_dirs = [".", "book", "notebooks", "selector"] + list(iter_subdirs("selector")) fixers = [ ("*.py", fix_python), From a3e117a6cb183da1cf5c1393abd957df4997e954 Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Sat, 7 Sep 2024 16:59:28 -0400 Subject: [PATCH 05/13] Update README.md in pyproject.toml --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 4b71cc9e..a77b929e 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -25,7 +25,7 @@ # https://packaging.python.org/en/latest/specifications/declaring-project-metadata/ name = "qc-selector" description = "Subset selection with maximum diversity." -readme = "README.md" +readme = {file = 'README.md', content-type='text/markdown'} #requires-python = ">=3.9,<4.0" requires-python = ">=3.9" # "LICENSE" is name of the license file, which must be in root of project folder From 50b92e14818c3273d21024463cd733c01af36c2c Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Sat, 7 Sep 2024 17:05:55 -0400 Subject: [PATCH 06/13] Add setuptools_scm to requirements_dev.txt --- requirements_dev.txt | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/requirements_dev.txt b/requirements_dev.txt index 7ee6c8a5..4106a3d4 100644 --- a/requirements_dev.txt +++ b/requirements_dev.txt @@ -7,6 +7,7 @@ pytest>=7.4.0 pytest-cov>=3.0.0 scikit-learn>=1.0.1 scipy>=1.11.1 -setuptools>=62.6 +setuptools>=64.0.0 tomli xdoctest +setuptools-scm>=8.0.0 From 07dc251393a2838aba30a224b04d591a3eb0ca8b Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Sat, 7 Sep 2024 17:07:21 -0400 Subject: [PATCH 07/13] Fix text rendering in README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index dcf82926..24ce4184 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,4 @@ -# The `selector` Library +# The Selector Library [![This project supports Python 3.7+](https://img.shields.io/badge/Python-3.7+-blue.svg)](https://python.org/downloads) [![GPLv3 License](https://img.shields.io/badge/License-GPL%20v3-yellow.svg)](https://opensource.org/licenses/) From ab323648f0145a37eab2259be58662ea8561f2e5 Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Sat, 7 Sep 2024 17:14:19 -0400 Subject: [PATCH 08/13] Update testing configurations for README.md --- tox.ini | 1 + 1 file changed, 1 insertion(+) diff --git a/tox.ini b/tox.ini index 6690d4c3..09fdbc73 100644 --- a/tox.ini +++ b/tox.ini @@ -38,6 +38,7 @@ deps = readme_renderer twine -r{toxinidir}/requirements.txt + -r{toxinidir}/requirements_dev.txt commands = # https://github.com/pypa/twine/issues/977 python -m pip install importlib_metadata==7.2.1 build From 07bd005b5020902b00e92b3163a8d5c22df9a59f Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Sat, 7 Sep 2024 17:23:44 -0400 Subject: [PATCH 09/13] Add test for Python 3.12 --- .github/workflows/ci_tox.yml | 2 +- tox.ini | 3 ++- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/.github/workflows/ci_tox.yml b/.github/workflows/ci_tox.yml index 07d09a46..5350452c 100644 --- a/.github/workflows/ci_tox.yml +++ b/.github/workflows/ci_tox.yml @@ -26,7 +26,7 @@ jobs: matrix: # os: [macOS-latest, windows-latest, ubuntu-latest] os: [macos-13, windows-latest, ubuntu-latest] - python-version: ["3.9", "3.10", "3.11"] + python-version: ["3.9", "3.10", "3.11", "3.12"] steps: - uses: actions/checkout@v4 diff --git a/tox.ini b/tox.ini index 09fdbc73..94027010 100644 --- a/tox.ini +++ b/tox.ini @@ -7,11 +7,12 @@ python = 3.11: py311, rst_linux, rst_mac, readme, coverage-report # 3.9: py39 # 3.10: py310 + 3.12: py312 [tox] # todo: add back the linters and qa # envlist = py39, py310, py311, rst_linux, rst_mac, readme, rst, linters, coverage-report, qa -envlist = py39, py310, py311, rst_linux, rst_mac, readme, rst, coverage-report +envlist = py39, py310, py311, py312, rst_linux, rst_mac, readme, rst, coverage-report [testenv] ; conda_deps = From 2de899fba14878b82ce4be23ee34bf32cc9fc96e Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Sat, 7 Sep 2024 17:29:28 -0400 Subject: [PATCH 10/13] Specify Python version with string --- .github/workflows/ci_codecov.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci_codecov.yml b/.github/workflows/ci_codecov.yml index 8c3a55cc..81e9fcbf 100644 --- a/.github/workflows/ci_codecov.yml +++ b/.github/workflows/ci_codecov.yml @@ -27,7 +27,7 @@ jobs: strategy: matrix: os: [ubuntu-latest] - python-version: [3.11] + python-version: ["3.11"] steps: - uses: actions/checkout@v4 From cde1aeab6efdcb793b939427e0c6cbb278900444 Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Sat, 7 Sep 2024 17:30:44 -0400 Subject: [PATCH 11/13] Use YAML file extensions --- .github/workflows/{ci_codecov.yml => ci_codecov.yaml} | 0 .github/workflows/{ci_tox.yml => ci_tox.yaml} | 0 .github/workflows/{release.yaml => pypi_release.yaml} | 0 MANIFEST.in | 2 -- 4 files changed, 2 deletions(-) rename .github/workflows/{ci_codecov.yml => ci_codecov.yaml} (100%) rename .github/workflows/{ci_tox.yml => ci_tox.yaml} (100%) rename .github/workflows/{release.yaml => pypi_release.yaml} (100%) diff --git a/.github/workflows/ci_codecov.yml b/.github/workflows/ci_codecov.yaml similarity index 100% rename from .github/workflows/ci_codecov.yml rename to .github/workflows/ci_codecov.yaml diff --git a/.github/workflows/ci_tox.yml b/.github/workflows/ci_tox.yaml similarity index 100% rename from .github/workflows/ci_tox.yml rename to .github/workflows/ci_tox.yaml diff --git a/.github/workflows/release.yaml b/.github/workflows/pypi_release.yaml similarity index 100% rename from .github/workflows/release.yaml rename to .github/workflows/pypi_release.yaml diff --git a/MANIFEST.in b/MANIFEST.in index f6f0b8ea..1b0f6cf5 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -3,8 +3,6 @@ include MANIFEST.in include CODE_OF_CONDUCT.md include versioneer.py -prune selector/methods/tests -prune selector/measures/tests prune notebooks prune book From 4783a02a9f26a3d6cf3ee647d4b9ce606a37a87f Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Sat, 7 Sep 2024 17:39:15 -0400 Subject: [PATCH 12/13] Add logo to README.md --- README.md | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 24ce4184..f15fb829 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,10 @@ -# The Selector Library + +

+ The Selector Library + Logo +

-[![This project supports Python 3.7+](https://img.shields.io/badge/Python-3.7+-blue.svg)](https://python.org/downloads) +[![This project supports Python 3.9+](https://img.shields.io/badge/Python-3.9+-blue.svg)](https://python.org/downloads) [![GPLv3 License](https://img.shields.io/badge/License-GPL%20v3-yellow.svg)](https://opensource.org/licenses/) [![GitHub Actions CI Tox Status](https://github.com/theochem/Selector/actions/workflows/ci_tox.yml/badge.svg?branch=main)](https://github.com/theochem/Selector/actions/workflows/ci_tox.yml) [![codecov](https://codecov.io/gh/theochem/Selector/graph/badge.svg?token=0UJixrJfNJ)](https://codecov.io/gh/theochem/Selector) From bc0cc3ff7ee8bf5a1d8399c3472f6f0e230c49e5 Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Sat, 7 Sep 2024 17:41:48 -0400 Subject: [PATCH 13/13] Adjust the logo width --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index f15fb829..091783dd 100644 --- a/README.md +++ b/README.md @@ -1,7 +1,7 @@

The Selector Library - Logo + Logo

[![This project supports Python 3.9+](https://img.shields.io/badge/Python-3.9+-blue.svg)](https://python.org/downloads)