Merge pull request #40 from neutrons/36-switch-to-actions

Switch to GitHub Actions, fix tox setup, and format updates

.coveragerc

@@ -0,0 +1,2 @@
+[run]
+omit = pystog/_version.py

.github/workflows/cd.yml

@@ -0,0 +1,40 @@
+name: pystog_cd
+
+env: {}
+
+on:
+  push:
+    tags:
+      - 'v*'
+
+jobs:
+  deploy:
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v2
+
+      - uses: conda-incubator/setup-miniconda@v2
+        with:
+          auto-update-conda: true
+          python-version: 3.7
+          channels: conda-forge
+
+      - name: Build Python package and Upload to PyPi
+        shell: bash -l {0}
+        env: 
+            PYPI_TOKEN_PASSWORD: ${{ secrets.PYPI_TOKEN }}
+        run: |
+          pip install wheel twine
+          python setup.py sdist bdist_wheel
+          twine upload --username "__token__" --password $PYPI_TOKEN_PASSWORD dist/*
+
+      - name: Build conda package and upload to Anaconda
+        shell: bash -l {0}
+        env:
+          ANACONDA_API_TOKEN: ${{ secrets.ANACONDA_TOKEN }}
+        run: |
+          conda install -y anaconda-client conda-build conda-verify
+          cd conda.recipe
+          conda build --output-folder . .
+          anaconda upload --label main noarch/*.tar.bz2

.github/workflows/ci.yml

@@ -0,0 +1,38 @@
+name: pystog_ci
+
+env: {}
+
+on:
+  push:
+    branches:
+      - '*'
+    tags:
+      - 'v*'
+
+jobs:
+  build:
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest]
+        python-version: ["3.6", "3.7", "3.8", "3.9"]
+
+    steps:
+      - uses: actions/checkout@v2
+      - uses: conda-incubator/setup-miniconda@v2
+        with:
+          auto-update-conda: true
+          python-version: ${{ matrix.python-version }}
+          channels: conda-forge
+
+      - name: Conda install deps
+        shell: bash -l {0}
+        run: |
+          conda install --file requirements.txt --file requirements-dev.txt
+          conda install pip
+          pip install tox-gh-actions
+
+      - name: Lint and Test with Tox
+        shell: bash -l {0}
+        run: tox

MANIFEST.in

@@ -1,2 +1,3 @@
 include versioneer.py
 include pystog/_version.py
+include requirements*.txt

README.md

@@ -1,11 +1,11 @@
 Total Scattering Function Manipulator:
 -----------------------------------------------------------
 
-| Dev | Other | Tutorials  |
-|-----|-------|------------|
-|[![Build Status](https://travis-ci.org/neutrons/pystog.svg?branch=master)](https://travis-ci.org/neutrons/pystog) | [![PyPI version](https://badge.fury.io/py/pystog.svg)](https://badge.fury.io/py/pystog) | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/neutrons/pystog/master?filepath=tutorials) |
-| [![codecov](https://codecov.io/gh/neutrons/pystog/branch/master/graph/badge.svg)](https://codecov.io/gh/neutrons/pystog) | [![Project Status: Active – The project has reached a stable, usable state and is being actively developed.](https://www.repostatus.org/badges/latest/active.svg)](https://www.repostatus.org/#active) | |
-|[![Documentation Status](https://readthedocs.org/projects/pystog/badge/?version=latest)](https://pystog.readthedocs.io/en/latest/?badge=latest)  |  [![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)   | |
+| Health | Release | Other  |
+|--------|---------|------------|
+| [![Build Status](https://img.shields.io/endpoint.svg?url=https%3A%2F%2Factions-badge.atrox.dev%2Fneutrons%2Fpystog%2Fbadge%3Fref%3Dmaster&style=plastic)](https://actions-badge.atrox.dev/neutrons/pystog/goto?ref=master) | [![PyPI version](https://badge.fury.io/py/pystog.svg)](https://badge.fury.io/py/pystog) | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/neutrons/pystog/master?filepath=tutorials) |
+| [![codecov](https://codecov.io/gh/neutrons/pystog/branch/master/graph/badge.svg)](https://codecov.io/gh/neutrons/pystog) | [![Anaconda-Server Badge](https://anaconda.org/neutrons/pystog/badges/version.svg)](https://anaconda.org/neutrons/pystog)| [![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)  |
+|[![Documentation Status](https://readthedocs.org/projects/pystog/badge/?version=latest)](https://pystog.readthedocs.io/en/latest/?badge=latest) | [![Project Status: Active – The project has reached a stable, usable state and is being actively developed.](https://www.repostatus.org/badges/latest/active.svg)](https://www.repostatus.org/#active) |  |
 
 From total scattering functions, we have reciprocal-space structure factors and real-space pair distribution functions that are related via a Fourier transform. PyStoG is a package that allows for:
 1. Converting between the various functions used by different "communities" (ie researchers who study crystalline versus amorphous or glass materials). Conversions are for either real-space or reciprocal-space.

conda.recipe/meta.yaml

@@ -1,4 +1,4 @@
-{% set data = load_setup_py() %}
+{% set data = load_setup_py_data() %}
 
 package:
   name: pystog
@@ -25,9 +25,6 @@ requirements:
 test:
   imports:
     - pystog
-    - pystog.converter.Converter
-    - pystog.transformer.Transformer
-    - pystog.fourier_filter.FourierFilter
 
 about:
   home: https://github.com/neutrons/pystog

pystog/converter.py

@@ -86,7 +86,8 @@ def F_to_DCS(self, q, fq, dfq=None, **kwargs):
         :param dfq: uncertainty vector
         :type dfq: numpy.array or list
 
-        :return: (:math:`\\frac{d \\sigma}{d \\Omega}(Q)` vector, uncertainty vector)
+        :return: (:math:`\\frac{d \\sigma}{d \\Omega}(Q)` vector,
+                 uncertainty vector)
         :rtype: (numpy.array, numpy.array)
         """
         fq, dfq = self.F_to_FK(q, fq, dfq, **kwargs)
@@ -138,7 +139,8 @@ def S_to_DCS(self, q, sq, dsq=None, **kwargs):
         :param dsq: uncertainty vector
         :type dsq: numpy.array or list
 
-        :return: (:math:`\\frac{d \\sigma}{d \\Omega}(Q)` vector, uncertainty vector)
+        :return: (:math:`\\frac{d \\sigma}{d \\Omega}(Q)` vector,
+                 uncertainty vector)
         :rtype: (numpy.array, numpy.array)
         """
         fq, dfq = self.S_to_FK(q, sq, dsq, **kwargs)
@@ -189,7 +191,8 @@ def FK_to_DCS(self, q, fq, dfq=None, **kwargs):
         :param dfq: uncertainty vector
         :type dfq: numpy.array or list
 
-        :return: (:math:`\\frac{d \\sigma}{d \\Omega}(Q)` vector, uncertainty vector)
+        :return: (:math:`\\frac{d \\sigma}{d \\Omega}(Q)` vector,
+                 uncertainty vector)
         :rtype: (numpy.array, numpy.array)
         """
         return fq + kwargs['<b_tot^2>'], dfq