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molecule_lib Documentation
jerschro/molecule_lib_documentation
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Read Functions
LAMMPS
Clusters
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Reference
Reference
ABCCoord
ABCCoord
ABCCoord.line
XYZCoord
XYZCoord
XYZCoord.line
LatticeMatrix
LatticeMatrix
LatticeMatrix.getabc
LatticeMatrix.getanglesdeg
LatticeMatrix.getanglesrad
LatticeMatrix.getcommentline
ABCMolecule
ABCMolecule
ABCMolecule.add_coords
ABCMolecule.append
ABCMolecule.convert
ABCMolecule.delete
ABCMolecule.freeze_atoms
ABCMolecule.generate_cluster
ABCMolecule.generate_supercell
ABCMolecule.get
ABCMolecule.get_atoms
ABCMolecule.get_centroid
ABCMolecule.head
ABCMolecule.info
ABCMolecule.manipulate
ABCMolecule.move
ABCMolecule.print
ABCMolecule.rotate
ABCMolecule.sort
ABCMolecule.switch_to_cartesian
ABCMolecule.switch_to_direct
ABCMolecule.tail
ABCMolecule.to_lammps
ABCMolecule.to_orca
ABCMolecule.to_qe
ABCMolecule.to_rdkit_mol
ABCMolecule.to_turbomole
ABCMolecule.to_vasp
ABCMolecule.to_xyz
XYZMolecule
XYZMolecule
XYZMolecule.add_coords
XYZMolecule.append
XYZMolecule.convert
XYZMolecule.create_unitcell
XYZMolecule.cut_polygon
XYZMolecule.delete
XYZMolecule.generate_cluster
XYZMolecule.generate_supercell
XYZMolecule.get
XYZMolecule.get_atoms
XYZMolecule.get_centroid
XYZMolecule.head
XYZMolecule.info
XYZMolecule.manipulate
XYZMolecule.move
XYZMolecule.print
XYZMolecule.rotate
XYZMolecule.sort
XYZMolecule.tail
XYZMolecule.to_lammps
XYZMolecule.to_orca
XYZMolecule.to_qe
XYZMolecule.to_rdkit_mol
XYZMolecule.to_turbomole
XYZMolecule.to_vasp
XYZMolecule.to_xyz
ABCAnimation
ABCAnimation
ABCAnimation.convert
ABCAnimation.get
ABCAnimation.get_range
ABCAnimation.head
ABCAnimation.info
ABCAnimation.print
ABCAnimation.tail
ABCAnimation.to_xdatcar
ABCAnimation.to_xyz_animation
XYZAnimation
XYZAnimation
XYZAnimation.convert
XYZAnimation.get
XYZAnimation.get_range
XYZAnimation.head
XYZAnimation.info
XYZAnimation.print
XYZAnimation.tail
XYZAnimation.to_xdatcar
XYZAnimation.to_xyz_animation
Functions
Functions
generate_lammps
read_cif
read_lammps
read_siesta
read_turbomole
read_vasp
read_xdatcar
read_xsf
read_xyz
read_xyz_animation
Clusters
User Guides
Clusters
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