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setup.cfg
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setup.cfg
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[metadata]
name = tdeptools
version = 0.0.6b
author = "Florian Knoop"
url = "https://github.com/flokno/tools.tdep"
description = "Python tools for working with the TDEP method."
license = "ISC License"
classifiers =
License :: OSI Approved :: ISC License
Programming Language :: Python :: 3
Programming Language :: Python :: 3.7
Programming Language :: Python :: 3.8
Programming Language :: Python :: 3.9
Programming Language :: Python :: 3.10
Programming Language :: Python :: 3.11
[options]
packages = find:
install_requires =
ase >= 3.21
typer >= 0.4
matplotlib >= 3.0
xarray[io] >= 0.18
numpy >= 1.11
scipy >= 1.5
h5py >= 3.5
seaborn >= 0.11
rich >= 1.0
pandas >= 1.0
toml >= 0.10.1
spglib >= 1.0
[options.packages.find]
include =
tdeptools
tdeptools.*
[options.entry_points]
console_scripts =
ase_geometry_info = tdeptools.scripts.ase_geometry_info:app
ase_geometry_refine = tdeptools.scripts.ase_geometry_refine:app
ase_get_distance_table = tdeptools.scripts.ase_get_distance_table:app
ase_join_pw_ph = tdeptools.scripts.ase_join_pw_ph:app
ase_strain_sample = tdeptools.scripts.ase_strain_sample:app
ase_suggest_kpoints = tdeptools.scripts.ase_suggest_kpoints:app
tdep_compute_raman_intensities = tdeptools.scripts.tdep_compute_raman_intensities:app
tdep_clean_sim_hdf5 = tdeptools.scripts.tdep_clean_sim_hdf5:app
tdep_compute_ir_intensities = tdeptools.scripts.tdep_compute_ir_intensities:app
tdep_create_sample_folders = tdeptools.scripts.tdep_create_sample_folders:app
tdep_displace_atoms= tdeptools.scripts.tdep_displace_atoms:app
tdep_displace_modes = tdeptools.scripts.tdep_displace_modes:app
tdep_create_next_iteration = tdeptools.scripts.tdep_create_next_iteration:app
tdep_get_angular_momentum = tdeptools.scripts.tdep_get_angular_momentum_tensor:app
tdep_get_thermodynamics = tdeptools.scripts.tdep_get_thermodynamics:app
tdep_ln_previous_samples = tdeptools.scripts.tdep_ln_previous_samples:app
# tdep_materials_fingerprint = tdeptools.scripts.tdep_materials_fingerprint:app
tdep_parse_qe_ph = tdeptools.scripts.tdep_parse_qe_ph:app
tdep_parse_output = tdeptools.scripts.tdep_parse_output:app
tdep_plot_dispersion = tdeptools.scripts.tdep_plot_dispersion:app
tdep_plot_dos = tdeptools.scripts.tdep_plot_dos:app
tdep_plot_fc_norms = tdeptools.scripts.tdep_plot_fc_norms:app
# tdep_plot_pair_distribution = tdeptools.scripts.tdep_plot_pair_distribution:app
tdep_plot_sqe = tdeptools.scripts.tdep_plot_sqe:app
tdep_plot_sqe_q = tdeptools.scripts.tdep_plot_sqe_q:app
tdep_read_lotosplitting_from_outcar = tdeptools.scripts.tdep_read_lotosplitting_from_outcar:app
tdep_relax_cell = tdeptools.scripts.tdep_relax_cell:app
# tdep_run = tdeptools.scripts.tdep_run:app
tdep_simplify_bec = tdeptools.scripts.tdep_simplify_bec:app
tdep_write_phononwebsite_json = tdeptools.scripts.tdep_write_phononwebsite_json:app
tdep_write_poscar = tdeptools.scripts.tdep_write_poscar:app