- Minor change: allow specification of arbitrary strings for CASTEP pseudopotential libraries (#156).
- Bug fix:
standardize_cellscript failing to use default symmetry tolerance value (#157). - Bug fix: scraping of .cif files with single atoms and no symmetries (#173)
- Bug fix: scraping of Hubbard U values from .castep files, and associated bugs when performing relaxations with Hubbard U (#180)
- Dependency updates and Python 3.6 deprecation warning (#158, #181)
- Windows compatibility changes (#149)
- Dependency updates (#146, #148, #149)
- Added support for CASTEP kpoint path
BREAKdirective (#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)
- Improvements to PDIS functionality (#94).
- Rasterized scatter points for more efficient exporting and fewer graphical artifacts
- Made underlying :func:`matador.plotting.spectral_plotting.dos_plot` and :func:`matador.plotting.spectral_plotting.dispersion_plot` more API friendly, and added example notebook.
- Fixed bug in cell scraping for old
BS_*style keywords.
- 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+EFIELDtask. - Made file scrapers less dependent on file type.
- Updated CASTEP parameter list to 20.1 (#97).
- Tweaked spectral plotting defaults, including
--coloursflag to dispersion script (#98).
- Bug fixes to problems introduced in 0.9.6.
- Cosmetic fixes to logging and misleading status reports in workflows.
- Improvements to ASE and pymatgen interoperability (#80)
- Fixed bug in :class:`matador.hull.TemperatureDependentHull` which would crash when not provided a list of temperatures (#82).
- Added plotting functions for magres data, and improved its handling inside :class:`matador.crystal.Crystal` (#79).
- This release is mostly to trigger Zenodo archiving.
- Updated README and tests for recent Python versions.
- Fixed flag help strings for
pxrd_calculator(#65) - Changed default PDF broadening for 3x speedup (#65)
- Reverted
cpu_countto use version that works correctly in most cases, by chance (#66).
- Fixes for the CIF reader: now works with awkward linebreaks and alternative symmetry operation specifications (#61).
- Added several new flags to
pxrd_calculatorscript (#60 and 61). - Usability fixes for
spectral_plottingin the case of projected dispersion curves (#59).
- Optimised CIF reader considerably (#50)
- Updated PXRD calculator to allow for partial occupancy, monochromated beam angles and text export, and added
pxrd_calculatorscript 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 :class:`matador.crystal.Crystal`.
- Fixed display ordering of fingerprint-filtered cursors.
- 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 withpsutil.cpu_count(logical=False)to avoid double-counting hyperthreaded cores
- PyPI release! Can now install with
pip install matador-db(unfortunatelymatadorwas taken, but they are sufficiently orthogonal that the package namematadoris retained here. - Much improved code structure and many additional classes that wrap the raw calculation dictionaries for e.g. :class:`matador.crystal.Crystal` and spectral classes.
- New module :mod:`matador.orm` containing useful models for data handling.
- :class:`matador.orm.orm.DataContainer` as a base class that allows for easy access to underlying dictionaries.
- :mod:`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).
- :class:`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 :class:`matador.hull.PhaseDiagram` class.
- Finite temperature hulls based on :class:`matador.hull.EnsembleHull` with :class:`matador.hull.TemperatureDependentHull`.
- Refactored old PDF similarity module into new module :mod:`matador.fingerprints`.
- Added new fingerprint class, :class:`matador.fingerprints.PXRD`, with associated plots (thanks for James Darby for some initial code). Defaults calibrated with GSAS-II.
- :class:`matador.fingerprints.PDF` sped up by an order of magnitude using numba.
- :class:`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_prefixto 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:
- 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.
- Ternary voltage curves.
- Similarity/uniqueness filtering with element-projected PDFs.
- Updated compute engine for remote calculations (see
compute.pyand new scriptoddjob). - Improved test suite and full pip compatiblity.
- Many bugfixes and usability changes.
- 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).