New in release (0.9.10) [23/02/2021]

  • Windows compatibility changes (#149)

  • Dependency updates (#146, #148, #149)

New in release (0.9.9) [16/10/2020]

  • Added support for CASTEP kpoint path BREAK directive (#107)

  • Improvements to magres plotting and magres workflow (#112)

  • Added ability to scrape electric field gradient values and compute quadrupolar quantities from NMR calculations (#115)

  • Added ability to run all several examples under Binder (#106, #130).

  • JOSS paper accepted! (#129)

New in release (0.9.8) [10/08/2020]

  • Improvements to PDIS functionality (#94).

  • Improvements to magres functionality, including scraping of units (#90)

  • Example notebooks that do not need external data/databases are now run as part of CI (#91).

  • New workflow for NMR calculations and refactoring of old workflows (#96).

    • New workflow performs relaxation and high-quality SCF before NMR calculation.

    • Old workflows refactored and improved to enforce certain required parameters for e.g. checkpointing.

    • Enabled phonon workflow for CASTEP PHONON+EFIELD task.

    • Made file scrapers less dependent on file type.

  • Updated CASTEP parameter list to 20.1 (#97).

  • Tweaked spectral plotting defaults, including --colours flag to dispersion script (#98).

New in release (0.9.7) [29/07/2020]

  • Bug fixes to problems introduced in 0.9.6.

  • Cosmetic fixes to logging and misleading status reports in workflows.

New in release (0.9.6) [28/07/2020]

New in release (0.9.5) [25/06/2020]

  • This release is mostly to trigger Zenodo archiving.

  • Updated README and tests for recent Python versions.

New in release (0.9.4) [08/06/2020]

  • 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).

New in release (0.9.3) [07/06/2020]

  • 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).

New in release (0.9.2) [01/06/2020]

  • 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.

  • 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.

New in release (0.9.1) [20/05/2020]

  • Fixed issue with local pip installs after 0.9 release

  • Fixed issue with multi-node 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 cores

New in release (0.9) [15/05/2020]

  • 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 matador.hull module:

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

  • 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 matador.compute module to allow for extension to new codes via 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:

New in release (0.8b) [03/08/2018]

  • Wholesale changes, complete refactoring of most of the code.

  • Released open source under the MIT license!

  • Documentation now hosted on readthedocs,

  • Workflows: chaining up job steps with run3:

    • spectral and phonons (combined DOS, dispersion calculations) with automated kpoint paths.

    • bulk modulus calculations and EOS fitting.

  • New tutorials:

  • Temperature-dependent convex hulls (thanks to Angela Harper).

  • New per-used configuration that allows changing of plotting styles, colourschemes, database names etc.

  • Improvements to compute module:

    • automatically handle walltime constraints for Slurm and PBS.

    • estimate memory usage with CASTEP and skip if exceeds machine capacity,

  • All CASTEP 18 keywords supported.

  • Better support for electronic structure data, OptaDOS, NMR calculations, CIF files, partial occupancy.

New in version (0.7b) [13/04/2017]

  • Ternary voltage curves.

  • Similarity/uniqueness filtering with element-projected PDFs.

  • Updated compute engine for remote calculations (see and new script oddjob).

  • Improved test suite and full pip compatiblity.

  • Many bugfixes and usability changes.

New in version (0.6b) [01/06/2017]

  • Intercalation voltage curves, e.g. matador voltage -c Li:SnS2.

  • Ternary phase diagrams with heatmaps for structure prediction sampling, gravimetric capacity and formation enthalpy matador hull -c ABC --sampmap --efmap --capmap.

  • Substructural similarity interface with Can Kocer’s code, as proposed by Yang et al., PRB (2014).