spirit-code / spirit

Atomistic Spin Simulation Framework

http://spirit-code.github.io

MIT License

120 stars 53 forks source link

Implementation of cubic anisotropy #617

Closed Zeleznyj closed 2 years ago

Zeleznyj commented 2 years ago

First time contributor checklist

[x] I have read the README
[x] I have read the CONTRIBUTING document

Contributor checklist

[x] I have branched from the develop branch
[x] My commits are in nice logical chunks
[x] My contribution is fully baked and is ready to be merged as is or I have cleanly laid out what this pull request should achieve in the end

Description

I have implemented cubic anisotropy. This is anisotropy of the form H = K4/2 (M_x^4 + M_y^4 + M_z ^4). It is possible to specify it either using a keyword cubic_anisotropy_magnitude, or when using multiple anisotropies, via column K4.

I originally implemented this few years ago into older version of spirit. I now merged it into the latest develop branch and everything appears to be working correctly. I haven't tested the CUDA version though.

codecov[bot] commented 2 years ago

Codecov Report

Merging #617 (b93de03) into develop (8671e19) will increase coverage by 0.26%. The diff coverage is 66.35%.

@@             Coverage Diff             @@
##           develop     #617      +/-   ##
===========================================
+ Coverage    47.69%   47.96%   +0.26%     
===========================================
  Files           74       74              
  Lines        11772    11874     +102     
===========================================
+ Hits          5615     5695      +80     
- Misses        6157     6179      +22

coveralls commented 2 years ago

Coverage decreased (-0.3%) to 80.71% when pulling b93de03a0eeab46b5e76d0a2258d8dde6d8f92a8 on Zeleznyj:develop into 8671e19ff321a794a08db77a84db13b692c60951 on spirit-code:develop.

Zeleznyj commented 2 years ago

I have hopefully added all the requested features:

I have separated the cubic anisotropy into its own contribution and add separate functions to calculate it and its gradient.
I have added API for setting and getting the cubic anisotropy. There was also missing python function for getting the uniaxial anisotropy so I've added that as well.
I have added tests of both the cubic and the uniaxial anisotropy.
I have used clang-format and hopefully also fixed the new line at the end of file issue. This occurs because apparently vim automatically adds new line at the end of the last line if it is missing.

GPMueller commented 2 years ago

Looking at the failing builds, I cannot tell why the OpenMP build is now failing... maybe the macos-latest image changed and we need to update some part of the installation steps?