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Update outputs of EPA app #212

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jcoulter12 merged 44 commits intodevelopphoebe-team/phoebe:developfrom minorFixesphoebe-team/phoebe:minorFixesCopy head branch name to clipboardApr 26, 2024

+1,847-338

Commits

Commits on Jan 3, 2024

• Update the features in the read README.md file

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• Update features on the introduction page of the website

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Commits on Jan 28, 2024

• add thickness parameter to user documentation

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• add thickness variable and input sanity check function

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• update units and ensure only the dimensions set in input are looped over

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• further updates to check that only selected dims are looped over

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• a few comments about other places this might be needed

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• Merge remote-tracking branch 'origin/develop' into minorFixes

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• Merge branch 'minorFixes' of github.com:mir-group/phoebe into minorFixes

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• Further dimensionality unit improvements to Wigner thermal transport.

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• fix a typo in phonon bte docs

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• warn a user if they select an even relaxons mesh

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Commits on Feb 4, 2024

• fix the warning for even relaxons meshes

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• account for possible floating point errors when finding the high symm points in the bands app

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Commits on Feb 6, 2024

• unblock tetrahedron method for phonons

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• add a minimum number of iters for variational transport calculations

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• add many print fixes for 2d case to the viscosity output functions

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• initialize specific heat to zero, as this sometimes resulted in nan otherwise

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• previously thermal conductivity had dims 3 and 1 flipped in the application of cell thickness

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• wigner transport had dims flipped for thermal cond units

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• update error message for tetrahedron scattering

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Commits on Feb 7, 2024

• update two error messages to be more informative when phonon frequencies are negative

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Commits on Feb 11, 2024

• demo call to print dyn to hdf5 in phonon bands app

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• add functions to convert coordinates to the crystal object

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• add function to write to hdf5

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Commits on Feb 12, 2024

• phonon dynamical matrix to file mistake fixed

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Commits on Feb 24, 2024

• minor bugfix in chemical potential determination -- max/min energy determination segfaulted when more processes than kpoints were used

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Commits on Mar 25, 2024

• Create epa_tau.py, to plot epa_relaxation_times.json [ci skip]

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• Update elEpaTransport.rst to reflect the name of the proper plot script

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• Update postProcessing.rst to have a note about epa_tau.py

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Commits on Mar 26, 2024

• improvement of a few error messages, print statements, and spacing/comments in the code

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• minor updates to the epa transport app tutorial docs, update outputs and add a few extra variables to the tutorial files

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• make function to write a dos to json publicly available to other parts of the code

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• update print functions to be more descriptive in epa app and to output dos to json during the run

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• update loop print on fourier bandstructure calculation so that it now works, remove useless copy/assignment constructors from fourier bands class

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• Merge branch 'minorFixes' of github.com:mir-group/phoebe into minorFixes

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• update the plot tau script to work with newer versions of python packages

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Commits on Apr 1, 2024

• merge from develop

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Commits on Apr 9, 2024

• add a script to read the output of elph_plot_app [ci skip]

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Commits on Apr 26, 2024

• remove test statement in bands app which was printing the dynmat to hdf5

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• replace copy and assignment constructors -- these should be removed, but an alternative memory tracking scheme is needed

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• add epa_dos to reference files

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• update the variational onsager coefficients reference file to match new requirement that solver run at least 3 iterations

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• update the variational onsager coefficients reference file to match new requirement that solver run at least 3 iterations

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