Changelog

Release 0.8.0: xxxx-xx-xx

  • 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

Release 0.7.0: 2019-10-18

  • 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.

Release 0.2.0 <2017-03-10>

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.