PySpinW implementation

[wardsimon]

This pull request deals with the creation of a python wheel.

A wheel is created in the following steps:

• Windows/Linux/OSX, R2023a - Compile MEX functions
• OSX, R2021a-R2023a - Compile SpinW m-files and mex files to MATLAB version dependent CTF files
• Linux, ALL - Build wheel from all CTF's

At the moment a release will be created on the SpinW repo if there is a tag.

In order to run the code a version of MATLAB (R2021a-R2023a) or corresponding runtime must be installed.

Please install with

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 especified.

m = Matlab(matlab_version='R2023a', matlab_path='/usr/local/MATLAB/R2023a/')

Example

An example would be:

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.

[github-actions]

Test Results

       4 files  ±0       98 suites  ±0   18m 20s ⏱️ +14s
   583 tests ±0     583 ✔️ ±0  0 💤 ±0  0 ❌ ±0 
1 622 runs  ±0  1 622 ✔️ ±0  0 💤 ±0  0 ❌ ±0 

Results for commit 0c0de97. ± Comparison against base commit 4ede5fa.

♻️ This comment has been updated with latest results.

[codecov-commenter]

Codecov Report

Merging #143 (5479cbf) into master (9c71313) will decrease coverage by 0.06%.
The diff coverage is 42.59%.

@@            Coverage Diff             @@
##           master     #143      +/-   ##
==========================================
- Coverage   38.73%   38.67%   -0.06%     
==========================================
  Files         239      239              
  Lines       15795    15829      +34     
==========================================
+ Hits         6118     6122       +4     
- Misses       9677     9707      +30     

Impacted Files	Coverage Δ
swfiles/@spinw/spinwave.m	98.32% <ø> (+1.19%)	⬆️
swfiles/@swpref/private/datastruct.m	80.19% <ø> (+4.95%)	⬆️
swfiles/sw_mex.m	0.00% <0.00%> (ø)
swfiles/sw_timeit.m	8.97% <33.33%> (-50.49%)	⬇️
external/mmat.m	67.34% <57.14%> (-13.61%)	⬇️
swfiles/@spinw/genmagstr.m	100.00% <100.00%> (ø)
swfiles/sw_cartesian.m	65.51% <100.00%> (ø)

... and 10 files with indirect coverage changes

[mducle]

Looks good. A couple of typos in the code, and some comments regarding versions and the actions yml file...

At the moment a release will be created on the SpinW repo if there is a tag.

So to create a release you would do git tag v0.0.3 && git push origin v0.0.3? (But you have to manually change the version number in the toml file?

[wardsimon]

Can @mducle or @RichardWaiteSTFC have a look at the failed test. It is probably a tolerance issue, but I do not know if it is known to be temperamental.

[mducle]

@wardsimon Yes, it's a flaky test of optmagk due to the RNG starting point where it doesn't quite converge. It's the first time we've seen this particular test failing but other tests in that suite had failed similarly before. Can you add this diff to try to fix it:

diff --git a/+sw_tests/+unit_tests/unittest_spinw_optmagk.m b/+sw_tests/+unit_tests/unittest_spinw_optmagk.m
index 4d184cf..2d04862 100644
--- a/+sw_tests/+unit_tests/unittest_spinw_optmagk.m
+++ b/+sw_tests/+unit_tests/unittest_spinw_optmagk.m
@@ -55,7 +55,7 @@ classdef unittest_spinw_optmagk < sw_tests.unit_tests.unittest_super
         function test_fm_chain_optk(testCase)
             testCase.swobj.addmatrix('label', 'J1', 'value', -1);
             testCase.swobj.addcoupling('mat', 'J1', 'bond', 1);
-            out = testCase.swobj.optmagk;
+            out = testCase.swobj.optmagk('seed', 1);
             out.stat = rmfield(out.stat, 'nFunEvals');

             expected_mag_str = testCase.default_mag_str;