htesp.help_text

The four long help blocks printed by mainprogram.

The original dispatcher spent 165 print() calls over 170 lines on this text, which made mainprogram.py hard to read and let docs/command.rst drift away from it (the documentation still described mainprogram 20 – clean-scan – as the partial-DOS command). Keeping the text here as data means

• the dispatcher is a dict lookup,

• the prose can be edited as prose, and

• docs/command.rst is generated from these constants by tools/gen_command_rst.py, so the two can no longer disagree.

Each value is printed verbatim by mainprogram <name>.

Module Attributes

SUMMARY	short one-line description per command, used by mainprogram --list and by tools/gen_command_rst.py.
PROCESS_SUMMARY	numbered processes -> one-line description

htesp.help_text.SUMMARY: dict[str, str] = {'aflow-download': 'create input files from AFLOW results', 'aflow-search': 'search the AFLOW database', 'basicinfo': 'print the basic instructions', 'change_k': 'rewrite the k-mesh from kpoint.in', 'charge-input': 'create inputs for a non-zero net charge', 'checkfreq': 'flag imaginary frequencies in the phonon bands', 'checkph': 'classify the state of every electron-phonon run', 'compound': 'print structural information for the tracked compounds', 'compute-elastic': 'compute the elastic tensor and derived moduli', 'config-init': 'write the packaged default config.json here', 'config-validate': 'check config.json and report problems', 'convtest': 'prepare the cutoff and k-mesh convergence tests', 'data-combine': 'merge the three databases, dropping duplicates', 'download': 'create input files for the search results', 'e0': 'collect total energies per atom into econv.csv', 'elastic-input': 'create deformed structures for elastic constants', 'eos-bm': 'Birch-Murnaghan equation-of-state fit', 'eos-vinet': 'Vinet equation-of-state fit', 'epw-file': 'EPW with projections from projection.in', 'epw-info': 'print the EPW / Wannier90 pipeline reference', 'epw-random': 'EPW with random projections', 'epw-scdm': 'EPW (anisotropic Eliashberg) with SCDM projections', 'epw1': 'write the scf, nscf and phonon inputs for EPW', 'epw2': 'copy the phonon files into the save directory', 'epw3': 'run the projection calculation for SCDM', 'epw4': 'fit the SCDM parameters', 'epw5': 'QE band structure on the Wannier k-points', 'ev-collect': 'collect energies versus volume', 'fermisurface': 'plot the 3D Fermi surface with IFermi', 'history': 'print the last 10 mainprogram commands', 'jobscript': 'generate the batch submission scripts', 'magenum': 'enumerate magnetic configurations', 'magmom_extract': 'extract magnetic moments from the finished runs', 'oqmd-download': 'create input files from OQMD results', 'oqmd-search': 'search the OQMD database', 'pd': 'compute thermodynamic stability from econv.csv', 'phono-qha': 'temperature and pressure dependent thermal properties', 'phono1': 'build the phonopy supercells and submit them', 'phono1-pressure': 'phono1 for every volume of the series', 'phono2': 'compute the force constants', 'phono2-pressure': 'phono2 for every volume of the series', 'phono3': 'compute and plot the thermodynamic properties', 'phono3-pressure': 'phono3 for every volume of the series', 'phono4': 'compute and plot the phonon band structure', 'phono4-pressure': 'phono4 for every volume of the series', 'phono5': 'print the phonopy symmetry analysis', 'pressure-input': 'create inputs for a pressure or volume series', 'primtoconv': 'convert the relaxed cells to conventional settings', 'process-info': 'print the numbered-process reference', 'qe-ph': 'run the scf and phonon steps', 'search': 'search the Materials Project database', 'singlemode': 'help for single-mode phonon calculations', 'wann-file': 'wannierisation with projections from projection.in', 'wann-random': 'wannierisation with random projections', 'wann-scdm': 'wannierisation with SCDM projections', 'wt-info': 'print the WannierTools pipeline reference', 'wt1': 'write wt.in for the bulk WannierTools calculation', 'wt2': 'write wt.in for the surface WannierTools calculations'}

short one-line description per command, used by mainprogram --list and by tools/gen_command_rst.py.

htesp.help_text.PROCESS_SUMMARY: dict[str, str] = {'0': 'create scf_dir, elph_dir, matdyn_dir and q2r_dir', '1': 'relax-scan: first structure relaxation (QE+VASP)', '10': 'matdyn-dos-scan: phonon density of states (QE)', '11': 'lambda-scan: lambda.x (QE)', '12': 'phonband-scan: post-process the phonon bands (QE)', '13': 'bandscf-scan: stage the band-structure calculation (QE+VASP)', '14': 'band-scan: non-scf band structure (QE)', '15': 'bandp-scan: post-process the band structure (QE+VASP)', '16': 'dos-scan: electronic density of states (QE+VASP)', '17': 'dosp-scan: post-process the total DOS (QE)', '18': 'pdos-scan: post-process the partial DOS (QE)', '19': 'plot-scan: write the PDFs into plots/ (QE+VASP)', '2': 'further-relax-input: rebuild the input from the relaxed structure', '20': 'clean-scan: DELETE wavefunctions and move finished runs to completed/', '21': 'extract-scan: collect Tc and lambda into result.csv (QE)', '22': 'extract the convergence-test energies (run after convtest)', '23': 'dynmat-scan: eigenmode displacements at Gamma (QE)', '24': 'distortion-relax-scan: relax the distorted structures (QE)', '25': 'distortion-energy-scan: collect the distortion energies (QE)', '26': 'pressure-relax-scan: scf for every pressure or volume (QE+VASP)', '27': 'pressure-ph-scan: phonons for every pressure (QE)', '28': 'pressure-reset: remove the pressure folders (QE)', '29': 'sitesub-scan: element substitution (QE+VASP)', '3': 'further-relax-scan: resubmit the relaxation', '4': 'create-inputs: all downstream QE inputs from the relaxed structure', '5': 'fine-scan: scf on the fine k-grid (QE)', '6': 'coarse-scan: scf on the coarse k-grid (QE)', '7': 'ph-scan: electron-phonon coupling with ph.x (QE)', '8': 'q2r-scan: force constants in real space (QE)', '9': 'matdyn-scan: phonon dispersion (QE)'}

numbered processes -> one-line description