Pace-neutrons

* New features
- Add support for Horace parallel framework. Use `m.hpc('on')` to activate and then set the cluster type `m.hpc_config().parallel_cluster = <x>` where `<x> = 'parpool'`, `'herbert'` or `'mpiexec_mpi'`.

* Bugfixes
- Fix bug where Matlab `+namespaces` were not accessible in Python
- Several small bugs when using with Spyder.

[v0.1.4](https://github.com/pace-neutrons/pace-python/compare/v0.1.3...v0.1.4)

* New features
- New `pace_neutrons` wrapper script to launch PACE, setting all needed paths
- Can also launch jupyter or spyder with `pace_neutrons --spyder` or `pace_neutrons --jupyter`
- Facility to download and install MCR automatically or on first use

* Bugfixes
- If neither spyder or jupyter installed will use IPython (now a dependency)
- Fix logic error in searching for MCR runtime DLL. Will use registry on Windows.

[v0.1.3](https://github.com/pace-neutrons/pace-python/compare/v0.1.1...v0.1.3)

Updated to Horace 3.6.1.

* Bugfixes
- Fix MatlabProxyObject `__setattr__` - can now do e.g. `h = m.herbert_config(); h.use_mex = True`
- Fix `worker_v2 not found in initialisation` error
- Fix DataTypes.py encoding list recursion.

[v0.1.1](https://github.com/pace-neutrons/pace-python/compare/v0.1.0...v0.1.1)

Initial public beta version of pace_python.

Please download the `pace_python_matlab_installer` file for your OS and run it. This will install the Matlab Runtime and a GUI installer app. Run the installer app (`pace_python_installer`) which will install miniconda and the `pace_python` module (if you have an existing Python installation you wish to use, select `Custom Installation` in the app).

If you select `Jupyter` and/or `Spyder` (both recommended) in the `Default Installation` option, then after the installation finishes, you will see links to Jupyter and Spyder in your start menu (on Windows) which you can use to start Jupyter/Spyder with pace-python. Then run:


import pace_python
m = pace_python.Matlab()
m.horace()


To start the Horace GUI.

If you have any problems, please create an issue on this repository.

-----------------------------------------------------------------------------

- Maintenance

- Updated versioneer for compatibility with Python 3.12
- In tests, avoid checking an attribute of 3D plots which is unreliable in
recent matplotlib versions
- Update readthedocs configuration to fix documentation builds

-----------------------------------------------------------------------------

- Requirements

- Python 3.7 is no longer supported

- Minimum version of scipy increased from 1.1 to 1.10

- This requires numpy >= 1.19.5

- Minimum version of matplotlib increased from 2.2.2 to 3.2.0

- Minimum version of pint increased from 0.10.1 to 0.19

- Minimum version of h5py increaased form 2.8 to 2.10

- Improvements

- Added variable-width broadening for 1-D and 2-D spectra. An
arbitrary Callable can be provided relating the axis position to
Gaussian or Lorentzian width parameter. ``euphonic-dos`` and
``euphonic-powder-map`` CLI tools accept polynomial coefficients
as input. The broadening is implemented with the fast approximate
interpolation method already available for adaptive broadening of
DOS.

- Added features to Spectrum classes

- Added ``copy()`` methods returning an independent duplicate of data

- Added ``__mul__`` and ``__imul__`` methods to Spectrum
classes. This allows results to be conveniently scaled with
infix notation ``*`` or ``*=``

- Added `--scale` parameter to ``euphonic-dos``,
``euphonic-intensity-map``, ``euphonic-powder-map`` to allow
arbitrary scaling of results from command-line. (e.g. for
comparison with experiment, or changing DOS normalisation from 1
to 3N.)

- Bug Fixes:

- Changed the masking logic for kinematic constraints: instead of
requiring energy bin to _entirely_ fall within accessible range at
Q-bin mid-point, unmask bins if _any_ part of energy range is
accessible at this Q value. This gives much more intuitive
behaviour, especially for narrow angle ranges.

-----------------------------------------------------------------------------

- Improvements

- Added "prefer_non_loto" option to Castep *.phonon* file
importers. When this is enabled, a block of q-points are
encountered with splitting directions, and one q-point does not
have a splitting direction, the data at this "exact" q-point is
preferred and the other weights in the group are set to zero.

This provides the *intended* behaviour of the Abins Castep parser
and should give a reasonable result for Gamma-point only Castep
calculations.

The option is disabled by default, so existing scripts will not be
affected.

- Bug Fixes:

- Allow ``color`` to be passed as an extra kwarg to ``plot_1d`` and
``plot_1d_to_axis``. Previously this caused a ``TypeError``.
- Fix bug where ``Py_None`` was not incremented before returning from
``calculate_phonons()`` in the C-extension causing a deallocation crash
- Support phonopy.yaml files from Phonopy versions >= 1.18, which
have moved the data relating to dipole-dipole
corrections. (i.e. Born effective charges, static dielectric
tensor and a related unit conversion factor.)

- Maintenance:

- A deprecation in Numpy 1.25, which indirectly caused a test failure, has been addressed.

-----------------------------------------------------------------------------

- Improvements:

- Euphonic now tests on Python 3.11
- Euphonic now provides PyPI wheels for Python 3.11

- New features:

- You can now perform linear interpolation of phonon frequencies and
eigenvectors with the `Brille <https://brille.github.io/stable/index.html>`_
library using the new
``euphonic.brille.BrilleInterpolator`` object. This should provide
performance improvements for large unit cells which require the
dipole correction.
- There is a new command-line tool ``euphonic-brille-convergence`` to
assist with choosing the ``BrilleInterpolator.from_force_constants``
arguments to achieve the desired accuracy.
- Brille interpolation can be accessed from the ``euphonic-powder-map`` tool
using the new ``--use-brille``, ``--brille-grid-type``, ``--brille-npts``
and ``--brille-npts-density`` arguments.

-----------------------------------------------------------------------------

- New features:

- There is a new function ``ForceConstants.from_total_fc_with_dipole`` to allow
reading force constants from other programs which contain long-ranged
dipole-dipole interactions.

- Bug fixes:

- Avoid occasional segmentation faults when using OpenBLAS, workaround for
`191 <https://github.com/pace-neutrons/Euphonic/issues/191>`_
- Correctly read force constants from Phonopy with dipole-dipole
interactions, see `239 <https://github.com/pace-neutrons/Euphonic/issues/239>`_.