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aiida-tbextraction

AiiDA Plugin for extracting tight-binding models

status beta

General information

Install pip install --pre aiida-tbextraction
Source code https://github.com/greschd/aiida-tbextraction
Documentation https://aiida-tbextraction.readthedocs.io/
Author(s) Dominik Gresch
Contact [email protected]
Python import import aiida_tbextraction
Latest version 0.2.0b1
Released 2020-02-25

Registry checks

W019: No <code>bdist_wheel</code> available for PyPI release.
W002: AiiDA version not found
E001: Failed to install plugin aiida-tbextraction<pre>Collecting aiida-tbextraction Downloading aiida-tbextraction-0.2.0b1.tar.gz (19 kB) Installing build dependencies: started Installing build dependencies: finished with status 'done' Getting requirements to build wheel: started Getting requirements to build wheel: finished with status 'done' Installing backend dependencies: started Installing backend dependencies: finished with status 'done' Preparing metadata (pyproject.toml): started Preparing metadata (pyproject.toml): finished with status 'error' error: subprocess-exited-with-error × Preparing metadata (pyproject.toml) did not run successfully. │ exit code: 1 ╰─> [3 lines of output] error in aiida-tbextraction setup command: 'install_requires' must be a string or iterable of strings containing valid project/version requirement specifiers; Expected comma (within version specifier), semicolon (after version specifier) or end aiida-core>=1.0.0<2 ~~~~~~~^ [end of output] note: This error originates from a subprocess, and is likely not a problem with pip. error: metadata-generation-failed × Encountered error while generating package metadata. ╰─> aiida-tbextraction note: This is an issue with the package mentioned above, not pip. hint: See above for details. </pre>
Click any code (W001, E001…) to jump to troubleshooting instructions .

Plugins provided

Workflows 10

Entry points

WorkChains and work functions aiida.workflows

  • tbextraction.fp_run.base

    aiida_tbextraction.fp_run:FirstPrinciplesRunBase

  • tbextraction.fp_run.reference_bands.base

    aiida_tbextraction.fp_run.reference_bands:ReferenceBandsBase

  • tbextraction.fp_run.wannier_input.base

    aiida_tbextraction.fp_run.wannier_input:WannierInputBase

  • tbextraction.calculate_tb

    aiida_tbextraction.calculate_tb:TightBindingCalculation

  • tbextraction.model_evaluation.base

    aiida_tbextraction.model_evaluation:ModelEvaluationBase

  • tbextraction.model_evaluation.band_difference

    aiida_tbextraction.model_evaluation:BandDifferenceModelEvaluation

  • tbextraction.energy_windows.run_window

    aiida_tbextraction.energy_windows.run_window:RunWindow

  • tbextraction.optimize_fp_tb

    aiida_tbextraction.optimize_fp_tb:OptimizeFirstPrinciplesTightBinding

  • tbextraction.optimize_strained_fp_tb

    aiida_tbextraction.optimize_strained_fp_tb:OptimizeStrainedFirstPrinciplesTightBinding