Name	Name	Last commit message	Last commit date
Latest commit History 340 Commits
.idea	.idea
Caesar	Caesar
.gitignore	.gitignore
README.md	README.md
band_extrema_qe.py	band_extrema_qe.py
band_extrema_vasp.py	band_extrema_vasp.py
band_gap.py	band_gap.py
band_kpoint_energy.py	band_kpoint_energy.py
band_structure.py	band_structure.py
bandstructure_projection_CdTe.py	bandstructure_projection_CdTe.py
bandstructure_projection_HgTe.py	bandstructure_projection_HgTe.py
basis_transform.py	basis_transform.py
birch_murnaghan_eos_fit.py	birch_murnaghan_eos_fit.py
birch_murnaghan_eos_fit_thermal_expansion.py	birch_murnaghan_eos_fit_thermal_expansion.py
bond_analysis.py	bond_analysis.py
build_qw.py	build_qw.py
calculate_ZPE_from_frequencies.py	calculate_ZPE_from_frequencies.py
calculate_csd3_core_hours.py	calculate_csd3_core_hours.py
calculate_density.py	calculate_density.py
calculate_difference_from_cubic.py	calculate_difference_from_cubic.py
calculate_diffusion_coefficient.py	calculate_diffusion_coefficient.py
calculate_el_pho_band_renormalisation.py	calculate_el_pho_band_renormalisation.py
calculate_melting_ratios.py	calculate_melting_ratios.py
calculate_volume_density_xyz_file.py	calculate_volume_density_xyz_file.py
concatenate_split_hsp.py	concatenate_split_hsp.py
convert_eV_to_K.py	convert_eV_to_K.py
convert_enthalpy_plot_ev_mev.py	convert_enthalpy_plot_ev_mev.py
convert_experimental_data.py	convert_experimental_data.py
convert_orders_of_magnitude.py	convert_orders_of_magnitude.py
debye_temperature.py	debye_temperature.py
debye_temperature_caesar.py	debye_temperature_caesar.py
dft_eddp_dev_enthalpies.py	dft_eddp_dev_enthalpies.py
draw_wide_line.py	draw_wide_line.py
e_fermi.py	e_fermi.py
eddp_hyperparameter_test_heatmaps.py	eddp_hyperparameter_test_heatmaps.py
el_pho_coupling_convergence.py	el_pho_coupling_convergence.py
enthalpy_benchmark.py	enthalpy_benchmark.py
enthalpy_plots.py	enthalpy_plots.py
exceptions.py	exceptions.py
fcc_phonon_dispersion.py	fcc_phonon_dispersion.py
find_cutoff_energies_radius.py	find_cutoff_energies_radius.py
geometric_phase.py	geometric_phase.py
geometry_optimisation.py	geometry_optimisation.py
hg_phase_x_fit.py	hg_phase_x_fit.py
hyperparameter_test_standard_deviation.py	hyperparameter_test_standard_deviation.py
integrate_phDOS_wobble.py	integrate_phDOS_wobble.py
md_analysis.py	md_analysis.py
melt_curves.py	melt_curves.py
offset_data.py	offset_data.py
plot_eddp_pes_w_dft.py	plot_eddp_pes_w_dft.py
plot_phdos.py	plot_phdos.py
plot_phonon_dispersion.py	plot_phonon_dispersion.py
plot_superconductivity_smearing.py	plot_superconductivity_smearing.py
pressure_temperature_phase_diagram.py	pressure_temperature_phase_diagram.py
pressure_temperature_phase_diagram_w_experiment.py	pressure_temperature_phase_diagram_w_experiment.py
ramble_average.py	ramble_average.py
rdf.py	rdf.py
rereference_enthalpies.py	rereference_enthalpies.py
rescale_kpath.py	rescale_kpath.py
rescale_qe_kpath.py	rescale_qe_kpath.py
sc_phonon_dispersion.py	sc_phonon_dispersion.py
structure.py	structure.py
symmetrise.py	symmetrise.py
symmetrise_sp2pz.py	symmetrise_sp2pz.py
symmetrise_tr.py	symmetrise_tr.py
thermal_energy_convergence.py	thermal_energy_convergence.py
thermal_expansion_band_difference.py	thermal_expansion_band_difference.py
thermal_expansion_band_gap.py	thermal_expansion_band_gap.py
thermal_expansion_coefficient.py	thermal_expansion_coefficient.py
thermal_expansion_output_comparison.py	thermal_expansion_output_comparison.py
total_energies_difference_convergence.py	total_energies_difference_convergence.py
trigonal_deformation_path.py	trigonal_deformation_path.py
utilities.py	utilities.py
visualise_castep_epcoupling_qpoints.py	visualise_castep_epcoupling_qpoints.py

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340 Commits

band_kpoint_energy.py