GitHub - warda-rahim/scripts-compchem: A set of scripts I have written for dealing with computational chemistry data from phonopy, phono3py, boltztrap, etc. packages.

warda-rahim / scripts-compchem Public

A set of scripts I have written for dealing with computational chemistry data from phonopy, phono3py, boltztrap, etc. packages.

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Name		Name	Last commit message	Last commit date
Latest commit History 11 Commits
MakeDirSlabConverg.sh		MakeDirSlabConverg.sh
SlabGenerator.py		SlabGenerator.py
bandoverlay.py		bandoverlay.py
cond.py		cond.py
converg-thickness-vac.py		converg-thickness-vac.py
entropy.py		entropy.py
equi_sites.py		equi_sites.py
exciton-binding-energy.py		exciton-binding-energy.py
group_vel.py		group_vel.py
grp-vel-calc.py		grp-vel-calc.py
heat_capacity.py		heat_capacity.py
heatmap.py		heatmap.py
k-elec.py		k-elec.py
klatt_convergence.py		klatt_convergence.py
klatt_convergence_against_qmesh.py		klatt_convergence_against_qmesh.py
klatt_convergence_avg.py		klatt_convergence_avg.py
klatt_vs_temp.py		klatt_vs_temp.py
kpt-converg		kpt-converg
lifetimes.py		lifetimes.py
linewidths.py		linewidths.py
mean_free_path.py		mean_free_path.py
mode_kappa.py		mode_kappa.py
modemap-structure.sh		modemap-structure.sh
pf.py		pf.py
phonon-coplot-qha.py		phonon-coplot-qha.py
rclone-zip.sh		rclone-zip.sh
seebeck.py		seebeck.py
unique-atom-sites.py		unique-atom-sites.py
waterfall.py		waterfall.py
waterfall_aniso_klatt_proj.py		waterfall_aniso_klatt_proj.py
waterfall_kappa_projected.py		waterfall_kappa_projected.py