Changelogs » Abipy

Abipy

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.flowk
* 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 :ref:`abicomp.py` and the :ref:`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.

Links

Releases