Examples
============


Use aadhaar class
-------------------------
#.
    import the aadhaar class
    ::
     import esta.general.aadhaar as aadh
     aad = aadh.Aadhaar()
     aad.read_xyz(filename='x.xyz')


Use vaspBag class
-------------------------
#.
    import the vasp class
    ::
     import esta.vaspBag.inout.crystal_lattice as clatt
     xlatt = clatt.Crystal_Lattice("POSCAR", ''./)
     # or xlatt=clatt.CrystalLattice()
     xlatt.read_poscar()
     print('atomic positions: {}'.format(xlatt.tau_cartesian))
     print('atomic positions in crystal coordinates: {}'.format(xlatt.tau_direct))

     xlatt.get_cell_matrix
     #array([[7.35205746, 0.        , 0.        ],
     #       [3.67602873, 6.36706853, 0.        ],
     #       [3.67602873, 2.12235618, 6.00292978]])

     xlatt.get_cell_vectors
     #(array([7.35205746, 0.        , 0.        ]),
     # array([3.67602873, 6.36706853, 0.        ]),
     # array([3.67602873, 2.12235618, 6.00292978]))

     xlatt.LV1
     #array([7.35205746, 0.        , 0.        ])

     xlatt.LV3
     #array([3.67602873, 2.12235618, 6.00292978])
     
     xlatt.real_volume
     #281.0034678144921 in A^3

     # print each atom type
     xlatt.get_each_atm_type
     #[1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3]
     
     # print no. of atoms of each type
     xlatt.get_natm_type
     #array([ 4,  4, 14])

     *Similary other method of the xlatt object can be excessed; currently all available methods are:*
     # 'atm_type', 'each_atm_type', 'filename', 'get_all_atoms_labels', 'get_atm_type', 'get_cell_matrix',
     # 'get_cell_vectors', 'get_dispPOSCAR', 'get_each_atm_type', 'get_grouped_list', 'get_natm_type',
     # 'get_neach_type', 'get_poscar', 'get_rVolume', 'get_reciprocal_lattice', 'get_selectivePOSCAR',
     # 'get_unique_list', 'is_cartesian', 'is_crystal', 'is_selective_dynamics', 'l_SelectDynamics',
     # 'l_crystal', 'location', 'natm_type', 'natoms', 'read_poscar', 'real_volume', 'reciprocal_lattice',
     # 'tau_cartesian', 'tau_cartestain', 'tau_direct', 'to_cartesian', 'to_crystal'


Use qeBag class
----------------
#. 
   generate intermediate atomic structures between reactant and product structures:
   ::
     import numpy as np
     from  esta.vaspBag.inout.crystal_lattice import CrystalLattice
     import esta.general.get_configs as get_configs
     
     output = CrystalLattice(filename = 'ach3oh_00_POSCAR', location = "./")
     output.get_poscar()
     atompositions = output.tau_cartesian
     
     output2 = CrystalLattice(filename = 'cxyz_POSCAR', location = "./")
     output2.get_poscar()
     poscar_obj2 = output2 #.get_poscar()
     atompositions2 = output2.tau_cartesian
     N = 9
     configurations = get_configs.get_atomic_configurations(N, atompositions, atompositions2)
     print(configurations[1])
     
     get_configs.get_poscar_images(N, poscar_obj, poscar_obj2)
     
similarly other components of EStA canbe excessed.

Indices and tables
==================

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`