v0.9.4

v0.9.4 (#68)

• Fixed flag help strings for pxrd_calculator (#65)
• Changed default PDF broadening for 3x speedup (#65)
• Reverted cpu_count to use version that works correctly in most cases, by chance (#66).

v0.9.3

v0.9.3 (#64)

• Fixes for the CIF reader: now works with awkward linebreaks and alternative symmetry operation specifications (#61).
• Added several new flags to pxrd_calculator script (#60 and 61).
• Usability fixes for spectral_plotting in the case of projected dispersion curves (#59).

v0.9.2

v0.9.2 (#55)

• Optimised CIF reader considerably (#50)

• Updated PXRD calculator to allow for partial occupancy, monochromated beam angles and text export, and added pxrd_calculator script for convenience when handling CIF files (#50)

• Added ability to choose which projectors are plotted with dispersion (#47)

• Various minor fixes and updates:

  • Updates to docs for CLI and configuration.
  • Allow nan-values to be reset inside matador.crystal.Crystal.
  • Fixed display ordering of fingerprint-filtered cursors.

v0.9.1

v0.9.1 (#42)

• Fixed issue with local pip installs after 0.9 release (b64e249)
• Fixed issue with multinode MPI tasks by switching to proc.communicate() after an initial polling stage (#37)
• Fixed issue where bands would be reordered multiple times in spectral plots (#40)
• Tweaked spectral plot defaults (#40)
• Replaced multiprocessing.cpu_count() calls with psutil.cpu_count(logical=False) to avoid double-counting hyperthreaded coresv0.9.1

v0.9

v0.9 (#14)

• PyPI release! Can now install with pip install matador-db (unfortunately matador was taken, but they are sufficiently orthogonal that the package name matador is retained here.

• Much improved code structure and many additional classes that wrap the raw calculation dictionaries for e.g. matador.crystal.Crystal and spectral classes.

• New module matador.orm containing useful models for data handling.

  • matador.orm.orm.DataContainer as a base class that allows for easy
    access to underlying dictionaries.
  • matador.orm.spectral module that contains many useful classes for
    manipulating and plotting e.g. bandstructures, DOS and finite temperature
    properties.

• New features in :mod:matador.hull module:

  • Pseudo-ternary phase diagrams (building towards arbitrary n-dimensional phase diagrams).
  • matador.hull.EnsembleHull class and submodule to support the Bayesian Error Estimate Functional (BEEF) and finite temperature phase diagrams.
  • Refactoring of hull calculation into light-weight matador.hull.PhaseDiagram class.
  • Finite temperature hulls based on matador.hull.EnsembleHull with
    matador.hull.TemperatureDependentHull.

• Refactored old PDF similarity module into new module :mod:matador.fingerprints.

  • Added new fingerprint class, matador.fingerprints.PXRD, with associated plots (thanks for James Darby for some initial code). Defaults calibrated with GSAS-II.
  • matador.fingerprints.PDF sped up by an order of magnitude using numba.

• matador.workflows.castep.CastepSpectralWorkflow extended to include latest projected dispersion curve developments from OptaDOS, with associated projected dispersion plots (see tutorial).

  • Updated dispersion script to automatically perform naive Gaussian smearing if OptaDOS output not detected.

• Abstracted and simplified :mod:matador.compute module to allow for extension to new codes via :mod:matador.compute.calculators submodule.

  • Should now be more robust and transferrable, with many HPC environments automatically detected.
  • Added --scratch_prefix to run3 to allow for temporary files to e.g. be written to faster filesystem with appropriate symlinks to work folder.

• All CASTEP 19 keywords supported, as well as devel_code blocks.

• Several new tests: coverage now around 75% when CASTEP is available.

• New tutorials:

  • MongoDB setup
  • Spectral calculations with run3
  • Example notebooks