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esta.vaspBag.postproc.planarAverage.isosurface.atoms
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angle
atomic_Distance_Density
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b
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finite_difference
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from_pos2xyz
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functionalize
get_ACF_bader
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get_configs
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get_element_natomeach_xyz
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integration1D_over_a_cutoff
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min_trans_rot
neighbors
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nnb_of_atom
operation
peak_position_and_average_1D
pseudo_info
quat2rotation
rate_const_IS0_TS1
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reciprocal_lattice
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rodrigues1
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stack
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sum_dictionaries
supercell_frame
superpose3D_se
surface_adsorbate_dist_lookup_table
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thermo
thermo2
toaxsf
unique_array
unique_id
use_pbc_ASE
vacuum_level
xsf
xsf2cube
xtb_calculator_for_EStA_21012025_v2
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get_dihedral
get_docx
greek
grrmBag
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LUPINP
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com2xyz
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get_LUP
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get_nTS_nEQ_nPT
get_xyz_grrm_IRC_step_advv
input_grrm
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output_grrm
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output_grrm_ITR_adv
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output_grrm_ITR_adv4
output_grrm_ITR_adv5
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output_grrm_RxnMap6
output_grrm_TS
output_grrm_init
plot_strs_energy
reenergy_grrm
search_structure2
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to_location
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write_xyz
x
innout
innout
get_docx
interval2Range
interval2Range_adv
kappalBag
kspace
kspace
kgrid
kpath
lat2atm_obj
lib_xyz
lib_xyz
get_sdf_pubchem_database_molecules
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xyz2json
list_of_dict_to_xlsx_csv
log
measure
measure
atomic_units
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mlBag
neighbor
orcaBag
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pbc
ped
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afir
dpe
phonon
phonon
atm_displacements
atm_displacements_selective
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fc_and_freq_selected_atoms
fc_and_freq_selected_atoms_02112024
fc_and_freq_selected_atoms_05112024
fc_and_freq_selected_atoms_06112024
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forces
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normal_mode_analysis__project_out_Trans_n_rotations_EXPLORE_also_read_gaussian_notes_IT_TODO
sum_freq_and_zpe
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yaml_read_band
phononBag
phononBag
atom_projected_phDOS
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eigen_vector_adv
get_dynG
intensity
ir_intensity
phono3py
phono3py
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plot_kappa_multiple_systems
read_kappa
phonopy
phonopy
eigen_vector
eigenvector
get_phonon_disp_with_phdos
gruneisen
phonon_dispersion
projected_phonon_dos
read_force_constant
read_force_constant
read_force_constant_stable
plot
plot
atomic_Distance_Density
atomic_distance_density_class2
broken_axis_plot__most_done_only_axis_allignmnet_left
charge_bader
free_energy_2
get_plot_potential_energy
multiplot
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plot_pdos_with_atoms_contribution_2plots_qe
plot_xanes_
plotxy
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tex_demo
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23
band_gap_xml
bands_kpts_band_gap
critic2_qe_input
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get_kohn_sham_energy
get_kpath_bandstr
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neb_qe
neb_qe1
parse_cmdline
parse_pseudo
poscar_from_qe_input
poscar_from_qe_input0
poscar_from_qe_input1
poscar_from_qe_input2
poscar_from_qe_input3
pspot_core_states
qe_comment
rate_const_adv
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read_write
read_write_0
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read_write_x
replace_pseudo_UPF
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xml_cml
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spaceGroup
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transitionState
transitionState
associated_legendre
neb
optimizer
potential_2D
turbomoleBag
vaspBag
vaspBag
add_vacuum_to_unit_cell
band_gap
inout
inout
cartesian2crystal
crystal2cartesian
crystal_lattice
crystal_lattice_stable19072026
diameter_or_area_nanowire
get_kpath_bandstr
get_labelling_atoms
lattice
old_reciprocal_lattice
read_eigenval
read_eigenval_file
read_outcar
read_outcar_file
read_poscar
reciprocal_lattice
shift_to_origin
xml_vasp
xml_vasp_ASE
xml_vasp_adv
xml_vasp_hse
postproc
postproc
band_gap
planarAverage
planarAverage
grid_data_reading
grid_data_reading_
input_data
isosurface
isosurface
atoms
atoms
Table of contents
atoms
isosurface
isosurface_
planar_average
planar_average_
test_planar_average_new
v0pt4_stable
v0pt4_stable
grid_data_reading
input_data
planar_average
v0pt6_this
v0pt6_this
grid_data_reading
input_data
planar_average
rotateAxisUnitCell
rotateAxisUnitCell
rotate_axis
rotate_axes
vaspin
xtbBag
xtbBag
hessian
xtb_calculator_for_EStA_21012025_v3
xyzdata
atoms
esta.vaspBag.postproc.planarAverage.isosurface.atoms
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