New release v32 (#144)

* Add despatch workflow to publish to pypi

* Add release scripts and CI files

* Fix typo in publish_pypi.yml

.github/workflows/build_pyspinw.yml

@@ -1,6 +1,12 @@
 name: pySpinW
 
-on: [push, workflow_dispatch]
+on:
+  push:
+    branches: [master]
+  pull_request:
+    branches: [master, development]
+    types: [opened, reopened, synchronize]
+  workflow_dispatch:
 
 jobs:
   compile_mex:
@@ -93,12 +99,6 @@ jobs:
           echo "PYSPINW_VERSION=$( cat pyproject.toml | grep "version = \"" | awk -F'"' '$0=$2' | sed 's/ //g' )" >> $GITHUB_ENV
           mkdir pyspinw/ctfs
           mv ctf/*.ctf pyspinw/ctfs
-      - name: Update Versions
-        if: startsWith(github.ref, 'refs/tags/v')
-        run: |
-          pip install poetry
-          cd ${{ github.workspace }}/python
-          poetry version $(git describe --tags --abbrev=0)
       - name: Build Wheel
         run: |
           cd ${{ github.workspace }}/python
@@ -119,11 +119,8 @@ jobs:
         with:
           name: pySpinW Wheel
           path: ${{ github.workspace }}/python/build/*.whl        
-      - uses: ncipollo/release-action@v1
-        if: startsWith(github.ref, 'refs/tags/v')
-        with:
-          artifacts: ${{ github.workspace }}/python/build/*.whl
-          prerelease: true
-          replacesArtifacts: true
-          name: "pySpinW"
-          bodyFile: ${{ github.workspace }}/python/release_notes.md
+      - name: Upload release wheels
+        if: ${{ github.event_name == 'release' }}
+        run: |
+          pip3 install requests
+          python3 release.py --notest --github --token=${{ secrets.GH_TOKEN }}

.github/workflows/publish_pypi.yml

@@ -0,0 +1,24 @@
+name: Publish to PyPI
+
+on: workflow_dispatch
+
+jobs:
+  pypi-publish:
+    name: upload release to PyPI
+    runs-on: ubuntu-latest
+    permissions:
+      # IMPORTANT: this permission is mandatory for trusted publishing
+      id-token: write
+    steps:
+      - uses: actions/checkout@v3
+        with:
+          fetch-depth: 0
+      - name: Download wheels
+        run: |
+          python3 -m pip install twine requests
+          python3 release.py --pypi --token=${{ secrets.GH_TOKEN }}
+      - name: Publish package distributions to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          packages-dir: twine_wheelhouse
+          verbose: true

.github/workflows/release.yml

@@ -0,0 +1,22 @@
+name: Release SpinW
+
+on:
+  pull_request:
+    branches: [master]
+    types: [closed]
+
+jobs:
+  create_release:
+    name: Creates a SpinW release
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v3
+        with:
+          fetch-depth: 0
+      - if: |
+          contains(github.event.pull_request.title, 'RELEASE') &&
+          github.event.pull_request.merged
+        shell: bash -l {0}
+        run: |
+          pip3 install requests
+          python3 release.py --notest --github --create_tag --token=${{ secrets.GH_TOKEN }}

.gitignore

@@ -28,6 +28,10 @@ dev/standalone/MacOS/Source/
 python/ctf
 .idea/
 **/*.pyc
-python/ctf
-.idea/
-**/*.pyc
+python/build/
+python/pyspinw/ctfs/
+
+includedSupportPackages.txt
+mccExcludedFiles.log
+requiredMCRProducts.txt
+unresolvedSymbols.txt

CHANGELOG.md

@@ -0,0 +1,84 @@
+# [v3.2.0](https://github.com/pace-neutrons/libpymcr/compare/0.0.1...v3.2.0)
+
+## Initial public beta of PySpinW
+
+This is an initial public beta version of PySpinW released on PyPI.
+
+Please install using:
+
+```bash
+pip install spinw
+```
+
+This will install a module called `pyspinw` (note the `py` at the start).
+
+You can then run SpinW with:
+
+```python
+import numpy as np
+import matplotlib.pyplot as plt
+from pyspinw import Matlab
+m = Matlab()
+swobj = m.spinw()
+swobj.genlattice('lat_const', [3, 3, 6], 'angled', [90, 90, 120], 'sym', 'P 1');
+swobj.addatom('r', [0, 0, 0], 'S', 1/2, 'label', 'MCu2')
+swobj.gencoupling('maxDistance', 5)
+swobj.addmatrix('label', 'J1', 'value', 1.00, 'color', 'g')
+swobj.addcoupling('mat', 'J1', 'bond', 1)
+swobj.genmagstr('mode', 'helical', 'k', [-1/3, -1/3, 0], 'n',[0, 0, 1], 'unit', 'lu', 'S', [[1], [0], [0]])
+spec = swobj.spinwave([[-1/2, 0, 0], [0, 0, 0], [1/2, 1/2, 0], 100], 'hermit', False)
+spec = m.sw_egrid(spec, 'component', 'Sxx+Syy', 'imagChk', False, 'Evect', np.linspace(0, 3, 100))
+ax = plt.imshow(np.real(np.flipud(spec['swConv'])), aspect='auto', vmax=1)
+plt.show()
+```
+
+On Windows and Linux systems, as long as you're running PySpinW locally, Matlab plotting commands like `m.plot(swobj)` will work. This is not the case on MacOS (a known bug) and on remote systems (e.g. via JupyterHub).
+
+
+# [v0.0.1](https://github.com/spinw/spinw/compare/v3.1.2...0.0.1)
+
+## pySpinW
+
+This is an initial release of pySpinW as a `pip` installable wheel for python >= 3.8 and MATLAB >= R2021a
+
+### Installation
+
+Please install with
+
+```bash
+pip install pyspinw*.whl
+```
+
+This package can now be used in python if you have a version of MATLAB or MCR available on the machine. 
+The package will try to automatically detect your installation, however if it is in a non-standard location, the path and version will have to be specified.
+
+```python
+from pyspinw import Matlab
+m = Matlab(matlab_version='R2023a', matlab_path='/usr/local/MATLAB/R2023a/')
+```
+
+### Example
+
+An example would be:
+
+```python
+import numpy as np
+from pyspinw import Matlab
+
+m = Matlab()
+
+# Create a spinw model, in this case a triangular antiferromagnet
+s = m.sw_model('triAF', 1)
+
+# Specify the start and end points of the q grid and the number of points
+q_start = [0, 0, 0]
+q_end = [1, 1, 0]
+pts = 501
+
+# Calculate the spin wave spectrum
+spec = m.spinwave(s, [q_start, q_end, pts])
+```
+
+### Known limitations
+
+At the moment graphics will not work on macOS systems and is disabled.

CITATION.cff

@@ -0,0 +1,28 @@
+cff-version: "1.1.0"
+message: "If you have used SpinW in your research, please cite it as below"
+abstract: "SpinW is a library for spin wave calculations"
+authors:
+  - family-names: "Tóth"
+    given-names: "Sándor"
+    orcid: "https://orcid.org/0000-0002-7174-9399"
+  - family-names: "Ward"
+    given-names: "Simon"
+    orcid: "https://orcid.org/0000-0001-7127-5763"
+  - family-names: "Le"
+    given-names: "Manh Duc"
+    orcid: "https://orcid.org/0000-0003-3012-6053"
+  - family-names: "Fair"
+    given-names: "Rebecca L."
+    orcid: "https://orcid.org/0000-0002-0926-2942"
+  - family-names: "Waite"
+    given-names: "Richard"
+title: "libpymcr"
+version: "3.2.0"
+date-released: "2023-06-12"
+license: "GPL-3.0-only"
+repository: "https://github.com/spinw/spinw"
+url: "https://www.spinw.org"
+keywords:
+  - "Python"
+  - "Matlab"
+

python/pyproject.toml

@@ -1,6 +1,9 @@
 [build-system]
-requires = ["poetry-core"]
-build-backend = "poetry.core.masonry.api"
+requires = [
+    "poetry-core",
+    "poetry-dynamic-versioning",
+]
+build-backend = "poetry_dynamic_versioning.backend"
 
 [tool.black]
 line-length = 88
@@ -19,13 +22,18 @@ source = ['pyspinw']
 organization = 'spinw'
 repo = 'spinw'
 
+[tool.poetry-dynamic-versioning]
+enable = true
+vcs = "git"
+style = "semver"
+
 [tool.poetry]
-name = "pyspinw"
-version = "0.0.2"
+name = "spinw"
+version = "0.0.0"
 description = "Python library for spin wave calculations"
 license = "BSD-3-Clause"
-authors = ["Duc Le", "Simon Ward", "Richard Waite"]
-readme = "../README.md"
+authors = ["Sándor Tóth", "Duc Le", "Simon Ward", "Becky Fair", "Richard Waite"]
+readme = "README.md"
 homepage = "https://spinw.org"
 classifiers = [
     "Development Status :: 3 - Alpha",
@@ -35,6 +43,7 @@ classifiers = [
     "Programming Language :: Python :: 3 :: Only",
 ]
 packages = [ { include = "pyspinw" } ]
+include = [ { path = "pyspinw/ctfs/*" } ]
 
 [tool.poetry.dependencies]
 python = ">=3.8,<=3.12"

python/pyspinw/__init__.py

@@ -1,7 +1,7 @@
 from __future__ import annotations
 
 __author__ = "github.com/wardsimon"
-__version__ = "0.1.0"
+__version__ = "0.0.0"
 
 import os
 import libpymcr