diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index 942b15e..25ed52e 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -14,7 +14,7 @@ jobs: - uses: actions/setup-python@v4 with: - python-version: 3.9 + python-version: 3.11 - name: Install dependencies run: | diff --git a/.github/workflows/lint.yml b/.github/workflows/lint.yml index 0d84624..de3d792 100644 --- a/.github/workflows/lint.yml +++ b/.github/workflows/lint.yml @@ -24,7 +24,7 @@ jobs: - name: Set up Python uses: actions/setup-python@v4 with: - python-version: 3.9 + python-version: 3.11 - name: Install dependencies run: | python -m pip install --upgrade pip diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 49a804e..48fcd01 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -24,7 +24,7 @@ jobs: max-parallel: 10 matrix: # '3.11' fails because h5py has to be built from source since prebuilt wheels are not provided yet - python_version: ['3.8', '3.9', '3.10'] + python_version: ['3.9', '3.10', '3.11'] steps: - uses: actions/checkout@v3 @@ -58,7 +58,10 @@ jobs: run: | pytest tests --cov=WFacer --cov-report=xml - - if: ${{ matrix.python_version == 3.9 && github.event_name == 'push' }} + # If using python 3.11, need to restrict PR codacy report to PR within the same repo, + # so that PR across forks will not be reported. Otherwise, will fail to run the report action. + # Here we revert to python = 3.11. + - if: ${{ matrix.python_version == 3.11 && github.event_name == 'push'}} name: codacy-coverage-reporter uses: codacy/codacy-coverage-reporter-action@v1 with: diff --git a/.github/workflows/update-precommit.yaml b/.github/workflows/update-precommit.yaml index a387687..b4bdaf7 100644 --- a/.github/workflows/update-precommit.yaml +++ b/.github/workflows/update-precommit.yaml @@ -14,7 +14,7 @@ jobs: - name: Set up Python uses: actions/setup-python@v4 with: - python-version: 3.9 + python-version: 3.11 - name: Install pre-commit run: pip install pre-commit diff --git a/CHANGES.md b/CHANGES.md index af3f9ea..f2885df 100644 --- a/CHANGES.md +++ b/CHANGES.md @@ -4,5 +4,9 @@ All notable changes to this project will be documented in this file. The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## [v0.0.0](https://github.com/CederGroupHub/WFacer/tree/0.0.0) (2023-08-30) +## [v0.1.0](https://github.com/CederGroupHub/WFacer/tree/0.0.1) (2023-09-22) +- Upgraded to pymatgen==2023.09.10, and remove python==3.8 support. +- Implemented support to generic structural calculation makers. + +## [v0.0.0](https://github.com/CederGroupHub/WFacer/tree/0.0.0) (2023-09-20) Initial relatively *stable* version of the code. diff --git a/README.md b/README.md index 886fc1b..fc0bb04 100644 --- a/README.md +++ b/README.md @@ -9,7 +9,7 @@ WorkFlow for Automated Cluster Expansion Regression (WFacer) [![Codacy Badge](https://app.codacy.com/project/badge/Coverage/3385a15764b144589ef993b942b2a159)](https://app.codacy.com/gh/CederGroupHub/WFacer/dashboard?utm_source=gh&utm_medium=referral&utm_content=&utm_campaign=Badge_coverage) [![pre-commit.ci status](https://results.pre-commit.ci/badge/github/CederGroupHub/WFacer/main.svg)](https://results.pre-commit.ci/latest/github/CederGroupHub/WFacer/main) [![pypi version](https://img.shields.io/pypi/v/WFacer?color=blue)](https://pypi.org/project/WFacer) -[![Static Badge](https://img.shields.io/badge/python-3.8%2B-blue)](https://www.python.org/downloads/) +[![Static Badge](https://img.shields.io/badge/python-3.9%2B-blue)](https://www.python.org/downloads/) **WFacer** ("Wall"Facer) is a light-weight package based on [smol](https://github.com/CederGroupHub/smol.git) to automate the fitting of lattice models in disordered crystalline solids using diff --git a/binder/requirements.txt b/binder/requirements.txt index beea88c..6c6b795 100644 --- a/binder/requirements.txt +++ b/binder/requirements.txt @@ -3,16 +3,16 @@ pyyaml>=6.0 joblib==1.3.2 monty==2023.9.5 numpy==1.24.4 -pymatgen==2023.08.10 +pymatgen==2023.09.10 smol>=0.3.0 sparse-lm>=0.3.0 sympy>=1.11.1 jobflow==0.1.13 atomate2>=0.0.11 -scikit-learn==1.3.0 -emmet-core==0.67.5 +scikit-learn==1.3.1 +emmet-core==0.68.0 scikit-optimize==0.9.0 -scipy==1.10.1 +scipy==1.11.2 pydantic==1.10.12 polytope==0.2.4 cvxpy==1.3.2 diff --git a/docs/src/index.rst b/docs/src/index.rst index b0facb7..18ca18e 100644 --- a/docs/src/index.rst +++ b/docs/src/index.rst @@ -37,7 +37,7 @@ WorkFlow for Automated Cluster Expansion Regression (WFacer) .. |pypi_version| image:: https://img.shields.io/pypi/v/WFacer?color=blue :target: https://pypi.org/project/WFacer -.. |static_badge| image:: https://img.shields.io/badge/python-3.8%2B-blue +.. |static_badge| image:: https://img.shields.io/badge/python-3.9%2B-blue :target: https://www.python.org/downloads/ |test| |codacy_grade| |codacy_coverage| |precommit| |pypi_version| |static_badge| diff --git a/pyproject.toml b/pyproject.toml index 101cd4e..3cc733a 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -8,14 +8,14 @@ description = "An automated workflow for constructing cluster expansion." authors = [ {name = "Fengyu Xie", email = "fengyu_xie@berkeley.edu"} ] -requires-python = ">=3.8" +requires-python = ">=3.9" readme = "README.md" license = {text = "BSD 3-Clause License"} dynamic = ["version"] dependencies = [ "setuptools", "numpy >=1.23.5", - "pymatgen >=2023.8.10, <2023.9.10", + "pymatgen >=2023.8.10", "monty>=v2023.9.5", "pyyaml>=6.0", "joblib>=1.2.0", @@ -36,9 +36,9 @@ dependencies = [ classifiers = [ "Development Status :: 3 - Alpha", "Programming Language :: Python :: 3 :: Only", - "Programming Language :: Python :: 3.8", "Programming Language :: Python :: 3.9", "Programming Language :: Python :: 3.10", + "Programming Language :: Python :: 3.11", "Intended Audience :: Science/Research", "License :: OSI Approved :: BSD License", "Operating System :: OS Independent", diff --git a/requirements.txt b/requirements.txt index 1e7894d..b5deba9 100644 --- a/requirements.txt +++ b/requirements.txt @@ -2,16 +2,16 @@ pyyaml==6.0.1 joblib==1.3.2 monty==2023.9.5 numpy==1.24.4 -pymatgen==2023.8.10 -smol==0.5.1 +pymatgen==2023.9.10 +smol==0.5.2 sparse-lm==0.5.1 sympy==1.12 jobflow==0.1.13 atomate2==0.0.11 -scikit-learn==1.3.0 -emmet-core==0.67.5 +scikit-learn==1.3.1 +emmet-core==0.68.0 scikit-optimize==0.9.0 -scipy==1.10.1 +scipy==1.11.2 pydantic==1.10.12 polytope==0.2.4 cvxpy==1.3.2