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Developer Notes

Note that although the package has been renamed pace_neutrons, the repo is still pace-python(!)

Pushing a release

Releases can be made by first editing/updating the CHANGELOG.md and CITATION.cff files, and then tagging and pushing to github:

git tag vX.Y.Z
git push origin vX.Y.Z

This will trigger a Jenkins job which will build and test the code, create a draft release on github and upload the binary wheels.

Once all the wheels for the different OS are uploaded, you can manually trigger a github actions job to push the wheels to PyPI.

Building from Source

git clone https://github.com/pace-neutrons/pace-python
cd pace-python
python setup.py install --user

The build will download the necessary Matlab packages (i.e. Horace and SpinW) and compile them. You will need a Matlab installation with the Matlab Compiler SDK toolbox installed. The Parallel Computation toolbox is also needed if you want build with Horace with parpool parallelisation. If you don't need this, also comment ou the relevant number in make_package.m. In addition, you will need cmake, and a Matlab supported C compiler for your OS (generally gcc-6, Visual Studio 2017 or xcode-10.13 or newer).

Note that Matlab only supports certain Python versions. In particular, no Matlab versions supports Python 3.10 or higher, and only Matlab R2020b and newer supports Python 3.8.

The build will install pace_neutrons as a module which can be imported.

Windows specific build notes.

For cmake to work, you need to have Visual Studio on the path. You can either start cmd or PowerShell from the Tools->Command Line menu. Or, if you're just running cmd straight you need to execute the vcvarsall.bat script first. If you're using PowerShell straight or git bash you need to somehow import this environment first. For PowerShell, the Invoke-Environment script could be used. For git bash a similar script is available. Finally, you can also start a cmd shell, run vcvarsall.bat and then start a PowerShell or git bash.

If you have chocolatey installed, you can install all the dependencies to build pace_neutrons with:

choco install -y cmake --installargs 'ADD_CMAKE_TO_PATH=System'
choco install -y visualstudio2019community --package-parameters "--includeRecommended --add Microsoft.VisualStudio.Workload.NativeDesktop"
choco install -y miniconda git
Invoke-WebRequest -Uri https://raw.githubusercontent.com/majkinetor/posh/master/MM_Admin/Invoke-Environment.ps1 -OutFile C:\windows\system32\Invoke-Environment.psm1

when run in an Adminstrator PowerShell. Then you can clone and build pace_neutrons (in a separate user PowerShell) with:

Invoke-Environment "C:\Program Files (x86)\Microsoft Visual Studio\2019\Community\VC\Auxiliary\Build\vcvars64.bat"
git clone https://github.com/pace-neutrons/pace-python
cd pace-python
& "C:\tools\miniconda3\shell\condabin\conda-hook.ps1"
conda create -n pace python=3.7
conda activate pace
python setup.py install --user