Merge pull request #24 from chrishavlin/use_pyproject

Use pyproject

.github/workflows/build-test.yaml

@@ -21,10 +21,9 @@ jobs:
         sudo apt-get install libopenblas-dev
         python -m pip install --upgrade pip
         python -m pip install scipy==1.8.0
-        python -m pip install -r requirements_dev.txt
     - name: Setup pyVBRc
       run: |
-        python -m pip install -e .
+        python -m pip install -e .[dev]
     - name: Run Tests
       run: pytest --cov=./ --cov-report=xml:coverage/coverage.xml -v pyVBRc/
     # https://github.com/marketplace/actions/codecov#example-workflowyml-with-codecov-action

.github/workflows/check-build.yml

@@ -1,21 +1,21 @@
-name: Check Build
+name: Build Verification
 on: pull_request
 
 jobs:
-  twinecheck:
-    name: twinecheck
+  build-and-check:
+    name: Build Verification
     runs-on: ubuntu-latest
     steps:
-    - uses: actions/checkout@v2
-    - name: Set up Python
-      uses: actions/setup-python@v2
+    - uses: actions/checkout@v3
+    - name: Set up Python 3.9
+      uses: actions/setup-python@v3
       with:
         python-version: 3.9
     - name: Install dependencies
       run: |
-        python -m pip install --upgrade pip
-        python -m pip install -U setuptools setuptools_scm wheel twine
-    - name: Build and check
-      run: |
-        python setup.py sdist bdist_wheel
-        twine check dist/*
+          python -m pip install --upgrade pip
+          python -m pip install -U build twine
+    - name: Build and check source tarball
+      run: python -m build
+    - name: Twine check
+      run: twine check dist/*

.github/workflows/check-manifest.yaml

@@ -19,7 +19,7 @@ jobs:
     - name: install build dependencies
       run: |
         python -m pip install wheel
-    - name: Install yt_xarray
+    - name: Install pyVBRc
       shell: bash
       run: |
         python -m pip install --no-build-isolation .

.github/workflows/pypi-release.yaml

@@ -1,27 +1,27 @@
+name: Publish distributions to PyPI
+
 on:
   push:
     # Sequence of patterns matched against refs/tags
     tags:
       - 'v*' # Push events to matching v*, i.e. v1.0, v20.15.10
 
-name: Publish distributions to PyPI
-
 jobs:
   build-and-publish:
     name: Build and Publish
     runs-on: ubuntu-latest
     steps:
-    - uses: actions/checkout@master
+    - uses: actions/checkout@v3
     - name: Set up Python 3.9
-      uses: actions/setup-python@v1
+      uses: actions/setup-python@v3
       with:
         python-version: 3.9
     - name: Install dependencies
       run: |
           python -m pip install --upgrade pip
-          python -m pip install -U setuptools setuptools_scm wheel twine
+          python -m pip install -U build twine
     - name: Build and check source tarball
-      run: python setup.py sdist bdist_wheel
+      run: python -m build
     - name: Twine check
       run: twine check dist/*
     - name: Publish distribution to PyPI

MANIFEST.in

@@ -10,9 +10,10 @@ include *.txt
 include Makefile
 
 recursive-include * *.m
+recursive-include pyVBRc *.mat
+recursive-include pyVBRc *.py
 recursive-exclude * __pycache__
 recursive-exclude * *.py[co]
-recursive-exclude * *.mat
 recursive-exclude examples *.mat
 recursive-exclude examples *.png
 include examples *.ipynb

README.md

@@ -2,28 +2,25 @@
 
 pyVBRc is a python package for working with output from the [Very Broadband Rheology Calculator](https://github.com/vbr-calc/vbr). pyVBRc is currently (very) experimental and is likely to change drastically between early versions, but feel free to use it.
 
-## installation
+## Installation
 
 To install the latest release:
 
 ```
 pip install pyVBRc
 ```
 
-To install the latest development version, fork and clone this repository then run
+To install the latest development version, see the section on
+[Contributing](#contributing).
 
-```
-pip install .
-```
-
-## usage
+## Usage
 
 As of now, you can use `pyVBRc` to:
 
 * load a VBR structure
 * interpolate between calculated values in the VBR structure
 
-### loading a VBR structure
+### Loading a VBR structure
 
 The primary gateway into working with VBRc data in the `VBRstruct`. Note that the following examples rely on a tiny VBR output file, `VBRc_sample_LUT.mat`, included in pyVBRc to allow simple testing of functionality. For any real application, you should generate your own VBR structure (in MATLAB or Octave).
 
@@ -53,7 +50,7 @@ plt.show()
 
 ![](https://raw.githubusercontent.com/vbr-calc/pyVBRc/main/examples/andrade_psp_T_dep.png)
 
-## interpolating
+### Interpolating
 
 In some situations, it may be useful to interpolate VBRc results at arbitrary points between calculated points. The sample file,`"VBRc_sample_LUT.mat"` was calculated for a very coarse grid of temperature (`T_K`), melt fraction (`phi`) and grain size(`dg_um`) at two frequencies to serve as a simple look-up table (LUT). You can provide these variable names to the `lut_dimensions` keyword argument when initializing the `VBRCstruct`:
 
@@ -115,7 +112,7 @@ which yields
 
 **NOTE** that the validity of any interpolation will depend on the underlying VBR structure that you have built.
 
-## Additional examples
+### Additional examples
 
 For now, check out the [examples directory](https://github.com/vbr-calc/pyVBRc/tree/main/examples) for more examples.
 
@@ -127,14 +124,25 @@ If you have questions, feel free to ask in the VBRc slack channel (see [here](ht
 
 ## Contributing
 
-Contributions fall a fork-pull request open source work flow.
+Contributions fall a fork-pull request open source work flow:
+
+1. Fork this repository
+2. Clone your fork and build a development installation (see below)
+3. Create a new branch (`git checkout -b your_new_branch_name`)
+4. Commit changes on your branch
+5. Push your branch to your fork
+6. Submit pull request (PR) to the main `pyVBRc` repository
+
+After PR submission, a number of automated tests will run and your changes
+will be reviewed. Often this may involve some iteration, but we'll help you out
+if you're new to git!
 
 ### Development installation
 
 After cloning your fork, you can install `pyVBRc` with
 
 ```shell
-pip install -e .
+pip install -e .[dev]
 ```
 
 and then install all the development requirements with

pyproject.toml

@@ -0,0 +1,41 @@
+[build-system]
+requires = ["setuptools>=61.0"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "pyVBRc"
+version = "0.1.1"
+authors = [
+  { name="Chris Havlin", email="[email protected]" },
+]
+description="python utilities for working with the VBRc"
+readme = "README.md"
+requires-python = ">=3.9"
+classifiers=[
+    "Intended Audience :: Science/Research",
+    "License :: OSI Approved :: MIT License",
+    "Natural Language :: English",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+]
+dependencies=["numpy",
+              "scipy",
+              "matplotlib",
+              "packaging",
+              "unyt",
+ ]
+
+[tool.setuptools]
+packages = ["pyVBRc"]
+
+[project.urls]
+"Homepage" = "https://github.com/vbr-calc/pyVBRc"
+"Bug Tracker" = "https://github.com/vbr-calc/pyVBRc/issues"
+
+[project.optional-dependencies]
+dev = [
+    "pytest>=3",
+    "pytest-cov",
+    "pre-commit",
+]

release_history.md

@@ -1,3 +1,9 @@
+# v0.1.2
+
+maintenance release
+* full switch to pyproject
+* docs improvements
+
 # v0.1.1
 
 Initial release of pyVBRc, still experimental