1Release 0.9.0: 2 3 * Require pymatgen >= 2019.12.22 4 * Integration with abinit 9.4.0 5 * Support for py3.8 and py3.9 6 * Converters for phonopy and tdep. 7 * Preliminary support for panel dashboards. 8 * Introduce ABIPY_TMPDIR environment variable to specify the workdir of the temporary tasks at runtime. 9 * Use last version of apscheduler. 10 * Minor bug fixes 11 * New tools for Phonon and EPH calculations. 12 * Note that this is last AbiPy version supporting Abinit8. 13 AbiPy version 1.0 will start to take advantage of features and ameliorations introduced in Abinit9 14 We will also take the opportunity to refactor the code base so backward incompatibe changes in the API 15 are expected in the next major version. 16 17 18Release 0.8.0: 19 20 * Add abicheck.py --create-config option to install predefined yaml configuration files 21 * Add support for NSCF calculations with meta-GGA. 22 * Preliminary support for panel dashboards exposed via `abiopen FILE --panel` and `abistruct panel FILE`. 23 Note that not all Abinit files are supported at present. 24 * Add examples and flows for effective mass calculations 25 * Add examples for quasi-harmonic calculations and post-processing tools 26 * Add support for JSON files (including MSONable format) to abiopen.py 27 Supports `--notebook`, `--panel` options such as `abiopen.py FILE.json --panel` 28 * Improved support for EPH calculations. 29 * Add `primitive` command to `abistruct.py` to get primitive structure from spglib 30 31Release 0.7.0: 2019-10-18 32 33 * Remove support for py2. Now Abipy requires py >= 3.6 (3.8 is not yet supported) 34 * AbiPy now requires pymatgen >= 2019.10.16 35 * Move workflow code from pymatgen to abipy.flowtk 36 * Improved support for EPH calculations. 37 38Release:0.3.0 2017-12-26 39 40 * Add ``abiview.py`` script for a quick visualization of results. 41 * ``abicheck.py`` accepts ``-with-flow`` option 42 * Add AbinitInput.set_spell_check to activate/deactivate spell-checker 43 * Improve coverage 44 * Fix bug in in ``SigresFile.get_dataframe`` if QP states do not start with the same band index. 45 * Fix bug in thermodinamical properties (zero-point energy was included twice) 46 * Add ``mpirunner_options`` and ``shell_runner_options`` to TaskManager. 47 * Autodetect presence in DdbFile of data required for the LO-TO splitting. 48 * Solve problem with visualize in jupyter notebooks (files should be produced in workdir) 49 * Change default value of ``shifts`` in ``abipy.abio.factories.g0w0_with_ppmodel_inputs``. 50 * Add interface with phononwebsite: ``abiview.py phbands out_PHBST.nc -web``. 51 * Add robots for comparing/analyzing multiple files of the same type (``DdbRobot``, ``GsrRobot`` ...) 52 Some of the robot capabilities are exposed via the ``abicomp.py`` and the ``abirun.py`` scripts. 53 * Add several new options to ``abirun.py``, ``abicomp.py`` and ``abistruct.py`` scripts. 54 * Significant improvements to the documentation and the website: add ``plot-gallery`` with matplotlib plots 55 and ``flow-gallery`` with AbiPy flows are now automatically generated. 56 * Add Shankland-Koelling-Wood Fourier interpolation scheme. 57 58Release 0.2.0 <2017-03-10> 59 60 This is the first official release in which we have reached a relatively stable API 61 and a well-defined interface with the netcdf files produced by Abinit. 62 We recommend Abinit >= 8.0.8b, version 8.2.2 is required to analyze the electronic fatbands 63 saved in the FATBANDS.nc file. 64