mirror of https://github.com/abinit/abipy.git
119 lines
5.6 KiB
ReStructuredText
119 lines
5.6 KiB
ReStructuredText
Release 0.9.8:
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* Support for python 3.12, scipy 1.14 and numpy 2.0
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* Compatibility with pymatgen v2024.9.10
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* Abipy can now read magmoms from the GSR file
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* Workflows and post-processing tools for photoluminescence calculations.
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* Additional tools for post-processing E-PH calculations.
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Release 0.9.6:
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* Version compatible with aiida-common-workflows.
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Release 0.9.5:
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* Force make_dte_inputs to consider the psp to be in LDA
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* Fix ngfft issue when going to DTE
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* Force DTE to overwrite nband and nbdbuf to number of VBs and 0 respectively
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Release 0.9.4:
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* pymatgen == 2023.7.17 is highly recommended.
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Release 0.9.3:
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* Require pymatgen >= 2023.3.23
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* Add ``ndivsm`` argument to PhononWork and EffMassLineWork to activate band
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structure computation along k-path.
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* Add new option to TaskManager (`limits_for_task_class`) to specify custom limits
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depending on the name of the task class. See `abidoc.py manager` for syntax
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* Deprecate `single` and `rapid` commands of abirun.py.
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Release 0.9.2:
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* Require pymatgen >= 2022.0.14
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* Add abiview.py ifermi_fs
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* G0W0WithQptdmFlow is deprecated and will be removed in v 0.9.3
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* Add abigui.py script
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* Add abilab.abirobot function to create a Robot from a list of filepaths.
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* Add plotly version of fatbands
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* Support for dipquad and quadquad
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Release 0.9.1:
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* Add "-ew", "--expose-web",
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* abiopen, abiview and abicomp now supports --plotly to produce plotly figures in the local browser
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and --chart-studio to push the figure to the chart studio service.
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Note that, at present, only DDB files support plotly.
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* AbinitInput set_kpath and make_ebands_input now support negative values of ndivsm that
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are interpreted as line_density following pymatgen conventions.
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This option is the recommended one if the k-path contains two consecutive high symmetry k-points
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that are very close as ndivsm > 0 may produce a very large number of wavevectors.
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* Preliminary support for plotly plots (phonons).
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* AbinitInputParser now can parse strings in the input file and read structure is the `structure:abivars`
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syntax in used.
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Release 0.9.0:
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* Require pymatgen >= 2019.12.22
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* Integration with abinit 9.4.0
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* Support for py3.8 and py3.9
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* Converters for phonopy and tdep.
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* Preliminary support for panel dashboards.
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* Introduce ABIPY_TMPDIR environment variable to specify the workdir of the temporary tasks at runtime.
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* Use last version of apscheduler.
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* Minor bug fixes
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* New tools for Phonon and EPH calculations.
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* Note that this is the last AbiPy version supporting Abinit8.
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AbiPy version 1.0 will start to take advantage of features and ameliorations introduced in Abinit9
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We will also take the opportunity to refactor the code base so backward incompatibe changes in the API
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are expected in the next major version.
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Release 0.8.0:
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* Add abicheck.py --create-config option to install predefined yaml configuration files
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* Add support for NSCF calculations with meta-GGA.
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* Preliminary support for panel dashboards exposed via `abiopen FILE --panel` and `abistruct panel FILE`.
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Note that not all Abinit files are supported at present.
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* Add examples and flows for effective mass calculations
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* Add examples for quasi-harmonic calculations and post-processing tools
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* Add support for JSON files (including MSONable format) to abiopen.py
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Supports `--notebook`, `--panel` options such as `abiopen.py FILE.json --panel`
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* Improved support for EPH calculations.
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* Add `primitive` command to `abistruct.py` to get primitive structure from spglib
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Release 0.7.0: 2019-10-18
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* Remove support for py2. Now Abipy requires py >= 3.6 (3.8 is not yet supported)
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* AbiPy now requires pymatgen >= 2019.10.16
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* Move workflow code from pymatgen to abipy.flowtk
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* Improved support for EPH calculations.
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Release:0.3.0 2017-12-26
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* Add ``abiview.py`` script for a quick visualization of results.
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* ``abicheck.py`` accepts ``-with-flow`` option
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* Add AbinitInput.set_spell_check to activate/deactivate spell-checker
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* Improve coverage
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* Fix bug in in ``SigresFile.get_dataframe`` if QP states do not start with the same band index.
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* Fix bug in thermodinamical properties (zero-point energy was included twice)
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* Add ``mpirunner_options`` and ``shell_runner_options`` to TaskManager.
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* Autodetect presence in DdbFile of data required for the LO-TO splitting.
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* Solve problem with visualize in jupyter notebooks (files should be produced in workdir)
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* Change default value of ``shifts`` in ``abipy.abio.factories.g0w0_with_ppmodel_inputs``.
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* Add interface with phononwebsite: ``abiview.py phbands out_PHBST.nc -web``.
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* Add robots for comparing/analyzing multiple files of the same type (``DdbRobot``, ``GsrRobot`` ...)
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Some of the robot capabilities are exposed via the ``abicomp.py`` and the ``abirun.py`` scripts.
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* Add several new options to ``abirun.py``, ``abicomp.py`` and ``abistruct.py`` scripts.
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* Significant improvements to the documentation and the website: add ``plot-gallery`` with matplotlib plots
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and ``flow-gallery`` with AbiPy flows are now automatically generated.
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* Add Shankland-Koelling-Wood Fourier interpolation scheme.
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Release 0.2.0 2017-03-10
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This is the first official release in which we have reached a relatively stable API
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and a well-defined interface with the netcdf files produced by Abinit.
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We recommend Abinit >= 8.0.8b, version 8.2.2 is required to analyze the electronic fatbands
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saved in the FATBANDS.nc file.
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