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
optionAdd 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
andshell_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
inabipy.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 theabicomp.py
and theabirun.py
scripts.Add several new options to
abirun.py
,abicomp.py
andabistruct.py
scripts.Significant improvements to the documentation and the website: add
plot-gallery
with matplotlib plots andflow-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.