Installation

Installation of EStA is super easy provided you have necesarry python packages already installed in python3 environment (python 2 not supported).

To install, just go the source directory, and execute the install.sh file as:
```
./install.sh
```
or simply, type the following:
```
python setpy.py install --user
```
This will install the EStA in your local directory.

EStA contains various software preprocessing and postprocessing routines to make tasks easily and automated to some extents.

One class is Xat OR aadhaar class to handle atomic structure information i.e. atomic positions, atomic symbols, cell parameters. It can handle both molecules and periodic systems. Molecules are handled using xyz file format and periodic systems are handled using POSCAR file format. These formats can be further suited to other file format, Various Bags are present in the EStA folder to handle software specific data such as vaspBag, qeBag, siestaBag, OrcaBag, grrmBag, xtbBag, and so on.

Thermodynamics can be calculated based on the vibrational calculation implemented in the qeBag. Similarly transition state analysis is possible using routines in the transitionState. There are lots of routines some written in fortran to be interfaced with EStA package. Machine learning algorithms are also implemented such as GPR based on gaussian processes in the mlBag.

Try to excess the aadhaar class in the general directory and then you can access atomic and poscar atoms informations. Also in vaspBag.inout, try to access the crystal lattice class for poscar file.

Note

Atom/atoms are handled by Xat aka Aadhaar class.
Crystal lattice (atoms and lattice) is handled by the Xlat aka CrystalLattice class.