:orphan:
.. _sphx_glr_flow_gallery:
.. _flow-gallery:
Flow Gallery
============
This gallery contains python scripts to generate AbiPy flows from the command line.
Run the scripts to generate the directory with the flow, then use the :ref:`abirun.py` script to execute the flow.
Alternatively, one can use the ``-s`` option to generate the flow and run it immediately with the scheduler.
Use ``--help`` for further information on the available options.
Note that the figures can only show the **initial configuration of the Flow**.
Additional Works generated at runtime won't be displayed.
To visualize the entire Flow, you need to run the script and then use::
abirun.py FLOWDIR graphviz
where `FLOWDIR` is the directory of the Flow.
.. warning::
The following examples show how to use python and the AbiPy API to generate and run
Abinit calculations in a semi-automatic way.
These examples **are not supposed to produce physically meaningful results**
as input parameters are usually underconverged.
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_si_ebands_thumb.png
:alt: Band structure Flow
:ref:`sphx_glr_flow_gallery_run_si_ebands.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_si_ebands
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_ht_si_ebands_thumb.png
:alt: Band structure Flow with factory functions
:ref:`sphx_glr_flow_gallery_run_ht_si_ebands.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_ht_si_ebands
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_fe_ebands_thumb.png
:alt: Band structure w/wo magnetization
:ref:`sphx_glr_flow_gallery_run_fe_ebands.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_fe_ebands
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_gaas_ebands_soc_thumb.png
:alt: Band structure with/without SOC
:ref:`sphx_glr_flow_gallery_run_gaas_ebands_soc.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_gaas_ebands_soc
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_ht_si_bsemdf_thumb.png
:alt: Bethe-Salpeter Flow with factory functions
:ref:`sphx_glr_flow_gallery_run_ht_si_bsemdf.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_ht_si_bsemdf
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_conducwork_thumb.png
:alt: Conductivity in metals
:ref:`sphx_glr_flow_gallery_run_conducwork.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_conducwork
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_phonons_with_quad_thumb.png
:alt: Dynamical quadrupoles
:ref:`sphx_glr_flow_gallery_run_phonons_with_quad.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_phonons_with_quad
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_effmass_dfpt_thumb.png
:alt: Effective masses with DFPT
:ref:`sphx_glr_flow_gallery_run_effmass_dfpt.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_effmass_dfpt
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_effmass_finitediff_thumb.png
:alt: Effective masses with finite difference
:ref:`sphx_glr_flow_gallery_run_effmass_finitediff.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_effmass_finitediff
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_frohlich_zpr_thumb.png
:alt: Estimate the ZPR at the band edges with the generalized Frohlich model
:ref:`sphx_glr_flow_gallery_run_frohlich_zpr.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_frohlich_zpr
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_frohlich_zpr_from_ddb_thumb.png
:alt: Estimate the ZPR of band edges with generalized Frohlich model
:ref:`sphx_glr_flow_gallery_run_frohlich_zpr_from_ddb.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_frohlich_zpr_from_ddb
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_flexoelectric_thumb.png
:alt: Flexoelectric Tensor
:ref:`sphx_glr_flow_gallery_run_flexoelectric.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_flexoelectric
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_becs_and_epsilon_vs_kpts_thumb.png
:alt: Flow for Born effective charges and dielectric tensors with DFPT
:ref:`sphx_glr_flow_gallery_run_becs_and_epsilon_vs_kpts.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_becs_and_epsilon_vs_kpts
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_eph_al_thumb.png
:alt: Flow for E-PH calculations
:ref:`sphx_glr_flow_gallery_run_eph_al.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_eph_al
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_ldaus_thumb.png
:alt: Flow for LDA+U calculations
:ref:`sphx_glr_flow_gallery_run_ldaus.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_ldaus
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_relax_and_ebands_thumb.png
:alt: Flow for Relaxation + Bands
:ref:`sphx_glr_flow_gallery_run_relax_and_ebands.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_relax_and_ebands
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_mgb2_edoses_thumb.png
:alt: Flow for convergence studies of e-DOS wrt ngkpt
:ref:`sphx_glr_flow_gallery_run_mgb2_edoses.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_mgb2_edoses
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_phfrozen_ebands_thumb.png
:alt: Flow for e-Bands with frozen phonon
:ref:`sphx_glr_flow_gallery_run_phfrozen_ebands.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_phfrozen_ebands
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_elastic_thumb.png
:alt: Flow for elastic constants and piezoelectric tensor with DFPT
:ref:`sphx_glr_flow_gallery_run_elastic.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_elastic
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_eos_thumb.png
:alt: Flow for equation of state
:ref:`sphx_glr_flow_gallery_run_eos.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_eos
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_eph_mob_thumb.png
:alt: Flow for phonon-limited mobilities in semiconductors
:ref:`sphx_glr_flow_gallery_run_eph_mob.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_eph_mob
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_phonons_thumb.png
:alt: Flow for phonons with DFPT
:ref:`sphx_glr_flow_gallery_run_phonons.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_phonons
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_mgb2_phonons_nkpt_tsmear_thumb.png
:alt: Flow to analyze the convergence of phonons in metals wrt ngkpt and tsmear
:ref:`sphx_glr_flow_gallery_run_mgb2_phonons_nkpt_tsmear.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_mgb2_phonons_nkpt_tsmear
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_gkq_thumb.png
:alt: Flow to compute e-ph matrix elements along a q-path
:ref:`sphx_glr_flow_gallery_run_gkq.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_gkq
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_eph_pot_thumb.png
:alt: Flow to compute e-ph scattering potentials
:ref:`sphx_glr_flow_gallery_run_eph_pot.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_eph_pot
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_si_g0w0_thumb.png
:alt: G0W0 Flow with convergence study wrt nband
:ref:`sphx_glr_flow_gallery_run_si_g0w0.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_si_g0w0
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_ht_si_g0w0ppm_thumb.png
:alt: G0W0 Flow with factory functions
:ref:`sphx_glr_flow_gallery_run_ht_si_g0w0ppm.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_ht_si_g0w0ppm
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_gwconv_ecuteps_thumb.png
:alt: G0W0 convergence study
:ref:`sphx_glr_flow_gallery_run_gwconv_ecuteps.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_gwconv_ecuteps
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_gruneisen_abinit_thumb.png
:alt: Gruneisen parameters with DFPT phonons and finite difference
:ref:`sphx_glr_flow_gallery_run_gruneisen_abinit.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_gruneisen_abinit
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_nonlinear_thumb.png
:alt: Nnon-linear optical properties with DFPT
:ref:`sphx_glr_flow_gallery_run_nonlinear.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_nonlinear
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_optic_thumb.png
:alt: Optic Flow
:ref:`sphx_glr_flow_gallery_run_optic.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_optic
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_phonons_wkq_thumb.png
:alt: Phonons with WFQ files (q-mesh denser than k-mesh)
:ref:`sphx_glr_flow_gallery_run_phonons_wkq.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_phonons_wkq
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_phonopy_si_thumb.png
:alt: Phonopy with AbiPy Flow
:ref:`sphx_glr_flow_gallery_run_phonopy_si.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_phonopy_si
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_raman_bse_thumb.png
:alt: Raman Flow with BSE and frozen phonon
:ref:`sphx_glr_flow_gallery_run_raman_bse.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_raman_bse
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_raman_optic_thumb.png
:alt: Raman Flow with independent-particle approximation (optic)
:ref:`sphx_glr_flow_gallery_run_raman_optic.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_raman_optic
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_sic_relax_thumb.png
:alt: Relaxation Flow
:ref:`sphx_glr_flow_gallery_run_sic_relax.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_sic_relax
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_relax_thumb.png
:alt: Relaxation Flow
:ref:`sphx_glr_flow_gallery_run_relax.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_relax
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_relax_vs_kpts_tsmear_thumb.png
:alt: Relaxation of GaN with different K-meshes
:ref:`sphx_glr_flow_gallery_run_relax_vs_kpts_tsmear.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_relax_vs_kpts_tsmear
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_relax_vs_kpts_thumb.png
:alt: Relaxation of GaN with different K-meshes
:ref:`sphx_glr_flow_gallery_run_relax_vs_kpts.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_relax_vs_kpts
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_screening_thumb.png
:alt: Screening computation with different parameters
:ref:`sphx_glr_flow_gallery_run_screening.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_screening
.. raw:: html
.. only:: html
.. figure:: /flow_gallery/images/thumb/sphx_glr_run_from_files_thumb.png
:alt: Starting a Flow from external files
:ref:`sphx_glr_flow_gallery_run_from_files.py`
.. raw:: html
.. toctree::
:hidden:
/flow_gallery/run_from_files
.. raw:: html
.. only :: html
.. container:: sphx-glr-footer
:class: sphx-glr-footer-gallery
.. container:: sphx-glr-download sphx-glr-download-python
:download:`Download all examples in Python source code: flow_gallery_python.zip `
.. container:: sphx-glr-download sphx-glr-download-jupyter
:download:`Download all examples in Jupyter notebooks: flow_gallery_jupyter.zip `
.. only:: html
.. rst-class:: sphx-glr-signature
`Gallery generated by Sphinx-Gallery `_