Modules¶

Every module of the installed htesp package. The workflow layer is described in prose in Parallelism and the workflow layer.

`htesp.aflow_extract`	Module to search and download input files from AFLOW database.
`htesp.band`	Module to write input files for QE band calculations
`htesp.banner`	The HTESP banner and citation, written to `log` by every command.
`htesp.check_json`	Backwards-compatible wrapper around `htesp.config`.
`htesp.checkfreq`	Module to check if frequency is less than cutoff value
`htesp.cif_to_gsinput`	Module to write QE/VASP input files from .cif files.
`htesp.cli`	`mainprogram` -- the HTESP command line.
`htesp.config`	Configuration loading for HTESP.
`htesp.convergence_test`	Module to submit convergence tests.
`htesp.create_epw_inputs`	Module to prepare input files for wannier90 and EPW calculations
`htesp.create_wt_inputs`	Module to write wanniertools input files
`htesp.crystal`	Module to extract information about systems for running calculations
`htesp.displace_phonopy`	Module to process band.yaml file from phonopy calculations to extract eigenvectors
`htesp.dos`	Module to prepare QE DOS input files
`htesp.elastic`	Module to perform elastic calculations
`htesp.element_extract`	Module to extract data from materials project database
`htesp.elph`	Module to prepare QE el-ph calculations
`htesp.fitting_elph_smearing`	This code extract data from lambda.out file and plot Tc vs sigma, fit Tc = exp(-Asigma*(1/3) + B) to obtain the value of decay parameter "A".
`htesp.freq_process`	Module to process phonon frequency
`htesp.generate_submission`	Module to prepare job submission scripts
`htesp.help_text`	The four long help blocks printed by `mainprogram`.
`htesp.htepc`	Module to prepare QE input files
`htesp.ifermi_plot`	Module to generate command for ifermi.
`htesp.inputin`	Reading and writing `input.in`.
`htesp.kmesh_nscf`	Module to generate k-points
`htesp.kpath`	Module to handle kpath for high-symmetry lines
`htesp.kpoint_path`	Module to write the `Kpoint_Path` card used by wannier90 / WannierTools.
`htesp.lambda_in`	Module to write lambda.in files for calculating superconducting properties
`htesp.magnetic`	Creates different magnetic ordering according to MagneticStructureEnumerator functions.
`htesp.mainprogram`	Backwards-compatible entry point.
`htesp.matdyn`	Module to create input file to compute phonon dispersion at high-symmetry BZ path
`htesp.matdyn_dos`	Module to create matdyn.x input files
`htesp.ml_processing`	Install matminer to extract composition based magpie features and structure based Jarvis features.
`htesp.oqmd_extract`	Module to extract data from OQMD database
`htesp.phonband`	Module to write input files to process phonon bandstructure
`htesp.plot`	Module for plotting
`htesp.plot_bandproj`	Script to process projection data
`htesp.poscar_to_vasp`	Program to write vasp inputfiles from poscars in mpid.vasp format
`htesp.projection_phband`	Module to plot atom-projected phonon band dispersion
`htesp.pymatgen_phase_diagram`	Module to compute convex hull
`htesp.q2r`	Creates input file for q2r.x
`htesp.qe_axsf2cellpos`	Converts .axsf file to cell positions
`htesp.qe_input`	This script will download QE input files from materials project database.
`htesp.scftocif`	Module to extract structures
`htesp.site_subs`	Module to generate input files for substitutions
`htesp.structure_group`	Module to group structures from different database
`htesp.vasp_input`	This script will download vasp input files from materials project database.
`htesp.vasp_process`	Module to process vasp input files
`htesp.wannier90`	Module to prepare wannier90 input files
`htesp.workflow`	HTESP workflow layer -- a single-file Python replacement for `src/bash/*`.
`htesp.write_potcar`	Writing POTCAR file from POSCAR.