Merge pull request #55 from qchempku2017/main

Upgrade to pymatgen==2023.09.10, and remove python==3.8 support.

.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: |

.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

.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:

.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

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.

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

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

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|

pyproject.toml

@@ -8,14 +8,14 @@ description = "An automated workflow for constructing cluster expansion."
 authors = [
     {name = "Fengyu Xie", email = "[email protected]"}
 ]
-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",

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