You can access the codes that are ready for distribution from here.
Comprehensively Integrated Environment for Advanced Materials Simulation(CINEMAS) is a multitasking simulation platform felicitating Density Functional Theory(DFT) calculations and much more. Calculations are represented by graphical workflows. These workflows further connect to several tools like CINEMAS-view(visualizer), CINEMAS-plot(numeric plotter), Structure-manager(surface builder), CINEMAS-draw(drawing tool) and etc. CINEMAS facilitates preparation, execution(remote server), data transfer, post-processing analysis all through a graphical interface. CINEMAS even has an interface to python scripting where external modules such as Pymatgen and similar can be executed over CINEMAS workflows.
PASTA (Python Algorithms for Searching Transition stAtes) is a code to calculate the energy barrier and locate the transition state of a reaction efficiently. The code is written in python and can perform nudged elastic band, climbing image nudged elastic band and automated nudged elastic band calculations.
User Guide : PASTA user guide.pdf Video Tutorial : https://www.youtube.com/watch?v=aSKuFHDQ5K8
AMMCR (Ab-initio model for mobility and conductivity calculation by using Rode Algorithm)is a code for calculating the mobility and conductivity of materials through the Rode's algorithm. This module uses various electronic structure inputs calculated by density function theory (DFT).
This code computes the Wannier orbital overlap population (WOOP) and the Wannier orbital Hamilton population (WOHP) to explain the contribution of various orbitals to electron distribution and their interactions. These techniques are similar to the well-known crystal orbital overlap population (COOP) and crystal orbital Hamilton population (COHP).
