Merge branch 'master' into dependabot/pip/scipy-1.11.1

.github/workflows/ci.yml

@@ -15,7 +15,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        python-version: ["3.8","3.9","3.10"]
+        python-version: ["3.8","3.9","3.10","3.11"]
         os: [ubuntu-latest,macos-latest,windows-latest]
 
     runs-on: ${{matrix.os}}

.readthedocs.yaml

@@ -7,4 +7,9 @@ build:
 
 # Build documentation in the docs/ directory with Sphinx
 sphinx:
-   configuration: docs/conf.py
+   configuration: docs/conf.py
+
+# Explicitly set the version of Python and its requirements
+python:
+  install:
+    - requirements: docs/requirements.txt

docs/requirements.in

@@ -0,0 +1,4 @@
+# Defining the exact version will make sure things don't break
+sphinx==5.3.0
+sphinx_rtd_theme==1.1.1
+readthedocs-sphinx-search==0.1.1

docs/requirements.txt

@@ -0,0 +1,62 @@
+#
+# This file is autogenerated by pip-compile with Python 3.8
+# by the following command:
+#
+#    pip-compile
+#
+alabaster==0.7.13
+    # via sphinx
+babel==2.12.1
+    # via sphinx
+certifi==2023.7.22
+    # via requests
+charset-normalizer==3.2.0
+    # via requests
+docutils==0.17.1
+    # via
+    #   sphinx
+    #   sphinx-rtd-theme
+idna==3.4
+    # via requests
+imagesize==1.4.1
+    # via sphinx
+importlib-metadata==6.8.0
+    # via sphinx
+jinja2==3.1.2
+    # via sphinx
+markupsafe==2.1.3
+    # via jinja2
+packaging==23.1
+    # via sphinx
+pygments==2.16.1
+    # via sphinx
+pytz==2023.3
+    # via babel
+readthedocs-sphinx-search==0.1.1
+    # via -r requirements.in
+requests==2.31.0
+    # via sphinx
+snowballstemmer==2.2.0
+    # via sphinx
+sphinx==5.3.0
+    # via
+    #   -r requirements.in
+    #   sphinx-rtd-theme
+sphinx-rtd-theme==1.1.1
+    # via -r requirements.in
+sphinxcontrib-applehelp==1.0.4
+    # via sphinx
+sphinxcontrib-devhelp==1.0.2
+    # via sphinx
+sphinxcontrib-htmlhelp==2.0.1
+    # via sphinx
+sphinxcontrib-jsmath==1.0.1
+    # via sphinx
+sphinxcontrib-qthelp==1.0.3
+    # via sphinx
+sphinxcontrib-serializinghtml==1.1.5
+    # via sphinx
+urllib3==2.0.4
+    # via requests
+zipp==3.16.2
+    # via importlib-metadata

requirements-dev.txt

@@ -1,7 +1,7 @@
 pre-commit ==3.3.3
 black ==23.3.0
 isort ==5.12.0
-pytest ==7.3.1
+pytest ==7.4.0
 nbqa ==1.7.0
 pyupgrade ==3.8.0
 pytest-cov ==4.1.0

requirements.txt

@@ -1,11 +1,154 @@
-numpy == 1.24.3
-scipy ==1.11.1
-spglib ==2.0.2
-future ==0.18.3
-ase ==3.22.1
-pymatgen ==2023.6.28
-pandas == 2.0.2
-pathos ==0.3.0
-pytest ==7.3.1
-pytest-subtests ==0.11.0
-pydantic ==1.*
+# This file is autogenerated by pip-compile with Python 3.9
+# by the following command:
+#
+#    pip-compile
+#
+ase==3.22.1
+    # via SMACT (setup.py)
+certifi==2023.7.22
+    # via requests
+charset-normalizer==3.2.0
+    # via requests
+contourpy==1.1.0
+    # via matplotlib
+cycler==0.11.0
+    # via matplotlib
+dill==0.3.7
+    # via
+    #   multiprocess
+    #   pathos
+emmet-core==0.66.0
+    # via mp-api
+fonttools==4.42.1
+    # via matplotlib
+future==0.18.3
+    # via uncertainties
+idna==3.4
+    # via requests
+importlib-resources==6.0.1
+    # via matplotlib
+joblib==1.3.2
+    # via pymatgen
+kiwisolver==1.4.5
+    # via matplotlib
+latexcodec==2.0.1
+    # via pybtex
+matplotlib==3.7.2
+    # via
+    #   ase
+    #   pymatgen
+monty==2023.8.8
+    # via
+    #   emmet-core
+    #   mp-api
+    #   pymatgen
+mp-api==0.34.3
+    # via pymatgen
+mpmath==1.3.0
+    # via sympy
+msgpack==1.0.5
+    # via mp-api
+multiprocess==0.70.15
+    # via pathos
+networkx==3.1
+    # via pymatgen
+numpy==1.24.3
+    # via
+    #   SMACT (setup.py)
+    #   ase
+    #   contourpy
+    #   matplotlib
+    #   pandas
+    #   pymatgen
+    #   scipy
+    #   spglib
+packaging==23.1
+    # via
+    #   matplotlib
+    #   plotly
+palettable==3.3.3
+    # via pymatgen
+pandas==2.0.3
+    # via
+    #   SMACT (setup.py)
+    #   pymatgen
+pathos==0.3.0
+    # via SMACT (setup.py)
+pillow==10.0.0
+    # via matplotlib
+plotly==5.16.1
+    # via pymatgen
+pox==0.3.3
+    # via pathos
+ppft==1.7.6.7
+    # via pathos
+pybtex==0.24.0
+    # via
+    #   emmet-core
+    #   pymatgen
+pydantic==1.10.12
+    # via
+    #   emmet-core
+    #   pymatgen
+pymatgen==2023.7.20
+    # via
+    #   SMACT (setup.py)
+    #   emmet-core
+    #   mp-api
+pyparsing==3.0.9
+    # via matplotlib
+python-dateutil==2.8.2
+    # via
+    #   matplotlib
+    #   pandas
+pytz==2023.3
+    # via pandas
+pyyaml==6.0.1
+    # via pybtex
+requests==2.31.0
+    # via
+    #   mp-api
+    #   pymatgen
+ruamel-yaml==0.17.32
+    # via pymatgen
+ruamel-yaml-clib==0.2.7
+    # via ruamel-yaml
+scipy==1.10.1
+    # via
+    #   SMACT (setup.py)
+    #   ase
+    #   pymatgen
+six==1.16.0
+    # via
+    #   latexcodec
+    #   pybtex
+    #   python-dateutil
+spglib==2.0.2
+    # via
+    #   SMACT (setup.py)
+    #   emmet-core
+    #   pymatgen
+sympy==1.12
+    # via pymatgen
+tabulate==0.9.0
+    # via pymatgen
+tenacity==8.2.3
+    # via plotly
+tqdm==4.66.1
+    # via pymatgen
+typing-extensions==4.7.1
+    # via
+    #   emmet-core
+    #   mp-api
+    #   pydantic
+tzdata==2023.3
+    # via pandas
+uncertainties==3.1.7
+    # via pymatgen
+urllib3==2.0.4
+    # via requests
+zipp==3.16.2
+    # via importlib-resources
+
+# The following packages are considered to be unsafe in a requirements file:
+# setuptools

setup.py

@@ -5,10 +5,10 @@
 __copyright__ = (
     "Copyright Daniel W. Davies, Adam J. Jackson, Keith T. Butler (2019)"
 )
-__version__ = "2.5.1"
+__version__ = "2.5.3"
 __maintainer__ = "Anthony O. Onwuli"
 __maintaier_email__ = "[email protected]"
-__date__ = "May 2 2023"
+__date__ = "August 23 2023"
 
 import os
 import unittest
@@ -61,6 +61,7 @@
             "Programming Language :: Python :: 3.8",
             "Programming Language :: Python :: 3.9",
             "Programming Language :: Python :: 3.10",
+            "Programming Language :: Python :: 3.11",
             "Development Status :: 5 - Production/Stable",
             "Intended Audience :: Science/Research",
             "Operating System :: OS Independent",