Changelogs » Abipy

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Abipy

0.8.0

* 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

0.7.0

* 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.

0.2.0

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.

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