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check_bond_between_atoms_xyz
check_bond_between_atoms_xyz
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check_bond_between_atoms_xyz
check_float
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dict_to_xlsx_csv
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element
element_data
element_property
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external_atomic
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geometry
get_connection
mathutil_nwchem
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tools_AICON2
xtb_ase
xtb_ase
calculator
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fortran
gamessBag
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input_gaussian1
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input_grrm_advv
output_gaussian_adv
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xx__input_gaussian0
xx__output_gaussian_adv0
xx_input_grrm
xxx__input_gaussian_TODO
general
general
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aadhaar
add_const_to_dict
add_vacuum_to_unit_cell
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angle
atomic_Distance_Density
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bending_acb_centroid_vacuum
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bending_nanoribbon
boltzmann
calculate_rmsd
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conversion_factors
crystal_latticee
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distance_conformation
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distances_ase_esa
entropy_data
filter_vib_freq
finding_vacuum_region2
finite_difference
free_energy_ethane
from_pos2xyz
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functionalize
get_ACF_bader
get_com
get_configs
get_configs_btw2strs
get_dihedral
get_element_natomeach_xyz
get_labelling_atoms
get_merged_dict
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get_poscar_from_cxyz
get_pystyle_integer
get_range_from_intervals
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get_similar_configuration0
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integration1D_over_a_cutoff
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metric_tensor
min_trans_rot
neighbors
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operation
peak_position_and_average_1D
pseudo_info
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rate_const_IS0_TS1
read_force_constant
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read_kappa
read_xyz
reciprocal_lattice
rename
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reverse_array
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rott
shift
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stack
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sum_dictionaries
supercell_frame
superpose3D_se
symbol_from_atm_number
table_latex
thermo
thermo2
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unique_array
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use_pbc_ASE
vacuum_level
xsf
xsf2cube
xtb_calculator_for_EStA_21012025_v2
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output_grrm_PT
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output_grrm_init
plot_strs_energy
reenergy_grrm
search_structure2
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x
innout
innout
get_docx
interval2Range
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kspace
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kgrid
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lib_xyz
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load_data
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list_of_dict_to_xlsx_csv
log
measure
measure
atomic_units
conversion_factors
mlBag
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orcaBag
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input_orca
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ped
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afir
dpe
phonon
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atm_displacements
atm_displacements_selective
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atm_displacements_selective_general_disp_adv
fc_and_freq_selected_atoms
fc_and_freq_selected_atoms_02112024
fc_and_freq_selected_atoms_05112024
fc_and_freq_selected_atoms_06112024
force_constant_and_frequencies_selective_subspace_
force_constant_and_frequencies_selective_subspace_general
force_constant_and_frequencies_selective_subspace_general_adv
forces
forces_selective
normal_mode_analysis__project_out_Trans_n_rotations_EXPLORE_also_read_gaussian_notes_IT_TODO
sum_freq_and_zpe
x_error_force_constant_and_frequencies_selective_subspace
yaml_read_band
phononBag
phononBag
atom_projected_phDOS
atom_projected_phDOS_over_mesh_adv
eigen_vector_adv
get_dynG
intensity
ir_intensity
phono3py
phono3py
get_phono3py_data_n_plot
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
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atomic_Distance_Density
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charge_bader
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multiplot
plot1d
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plot_bar_chart_bader
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plot_pdos_Natoms_contribution_adv_both_spin_possible
plot_pdos_with_atoms_contribution_2plots_qe
plot_xanes_
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polar_plot
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transitionState
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diameter_or_area_nanowire
get_labelling_atoms
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old_reciprocal_lattice
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read_outcar
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read_poscar
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shift_to_origin
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check_bond_between_atoms_xyz
check_bond_between_atoms_xyz
esta.check_bond_between_atoms_xyz
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