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* Add abicheck.py --create-config option to install predefined yaml configuration files * Add support for NSCF calculations with meta-GGA. * Preliminary support for panel dashboards exposed via `abiopen FILE --panel` and `abistruct panel FILE`. Note that not all Abinit files are supported at present. * Add examples and flows for effective mass calculations * Add examples for quasi-harmonic calculations and post-processing tools * Add support for JSON files (including MSONable format) to abiopen.py Supports `--notebook`, `--panel` options such as `abiopen.py FILE.json --panel` * Improved support for EPH calculations. * Add `primitive` command to `abistruct.py` to get primitive structure from spglib
* Remove support for py2. Now Abipy requires py >= 3.6 (3.8 is not yet supported) * AbiPy now requires pymatgen >= 2019.10.16 * Move workflow code from pymatgen to abipy.flowtk * Improved support for EPH calculations. Release:0.3.0 2017-12-26 * Add ``abiview.py`` script for a quick visualization of results. * ``abicheck.py`` accepts ``-with-flow`` option * Add AbinitInput.set_spell_check to activate/deactivate spell-checker * Improve coverage * Fix bug in in ``SigresFile.get_dataframe`` if QP states do not start with the same band index. * Fix bug in thermodinamical properties (zero-point energy was included twice) * Add ``mpirunner_options`` and ``shell_runner_options`` to TaskManager. * Autodetect presence in DdbFile of data required for the LO-TO splitting. * Solve problem with visualize in jupyter notebooks (files should be produced in workdir) * Change default value of ``shifts`` in ``abipy.abio.factories.g0w0_with_ppmodel_inputs``. * Add interface with phononwebsite: ``abiview.py phbands out_PHBST.nc -web``. * Add robots for comparing/analyzing multiple files of the same type (``DdbRobot``, ``GsrRobot`` ...) Some of the robot capabilities are exposed via the ``abicomp.py`` and the ``abirun.py`` scripts. * Add several new options to ``abirun.py``, ``abicomp.py`` and ``abistruct.py`` scripts. * Significant improvements to the documentation and the website: add ``plot-gallery`` with matplotlib plots and ``flow-gallery`` with AbiPy flows are now automatically generated. * Add Shankland-Koelling-Wood Fourier interpolation scheme.
This is the first official release in which we have reached a relatively stable API and a well-defined interface with the netcdf files produced by Abinit. We recommend Abinit >= 8.0.8b, version 8.2.2 is required to analyze the electronic fatbands saved in the FATBANDS.nc file.