{"repo":"zadorlab/pynta","free":true,"listed":false,"github":"https://github.com/zadorlab/pynta","clone":"git clone https://github.com/zadorlab/pynta.git","description":"Pynta - an automated workflow for reaction path exploration on metallic surfaces","language":"Python","stars":44,"topics":["python","chemistry","physics","catalysis","automation","workflow","dft"],"license":null,"category":"workflow-automation","readme_excerpt":"Pynta pynta is an automated workflow code to enable the calculation of thermochemistry and rate coefficients for reactions involving metallic surfaces. The pynta code is designed to automatically characterize chemical reactions relevant to heterogeneous catalysis. In particular, it spawns and processes a large number of ab initio quantum chemistry calculations to study gas-phase reactions on crystal facets. It is designed to run both on local clusters and on petascale and upcoming exascale machines. Pynta generates initial guesses for all gas phase species and adsorbates on the surface accounting for the symmetry of the surface. These guesses are then optimized and frequencies are calculated for the unique resulting geometries. Based on the provided reaction semi-atom mappings the adsorbate are placed on the surface and perturbed in many unique ways to generate transition state guesses, the best guesses are optimized and vibrational frequencies and IRCs are generated for unique successfully optimized transition states. This information can then be processed to generate thermochemistry and rate coefficients for the adsorbates and reactions that can be used in microkinetic models. Pynta is designed to work with the workflow code Fireworks, which provides users with significant flexiblity in running Pynta. Pynta Documentation Instructions on how to install and run Pynta are available in the documentation here. You can also check out a tutorial. Acknowledgments Please cite our pa","default_branch":null,"files":null,"tree":[],"storefront":"/r/zadorlab","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/zadorlab/pynta/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}