{"repo":"PhasesResearchLab/dfttk","free":true,"listed":false,"github":"https://github.com/PhasesResearchLab/dfttk","clone":"git clone https://github.com/PhasesResearchLab/dfttk.git","description":"DFTTK automates VASP workflows and post-processing with a minimal, transparent approach.","language":"Python","stars":14,"topics":["density-functional-theory","vasp","mongodb","python"],"license":"MIT","category":"workflow-automation","readme_excerpt":"DFTTK Overview Over the years, many tools have been developed to help set up and/or automate DFT calculations with VASP, as well as provide various post-processing features, such as atomate2, quacc, AFLOW, AiiDA, pyiron, and VASPKIT. The Density Functional Theory ToolKit (DFTTK) is another addition to this space, with a philosophy of keeping the interface between the user and VASP as minimal as possible and making the automation and post-processing steps easy to see and understand. DFTTK workflows use Custodian for job management. The usefulness of Custodian is that it allows many VASP jobs to be chained together and includes various self-correction strategies for handling VASP errors. Current key features are listed below. Key Features Enumeration of Configurations - Enumerates unique collinear magnetic configurations for a given structure. VASP Workflows - Performs convergence tests for: - Cutoff energy ( ENCUT ) - k-points grid density ( kppa ) - Computes contributions to the Helmholtz energy, $F k = E k + F {k,\\text{vib}} + F {k,\\text{el}}$: - $E k$ — Energy–volume curves - $F {k,\\text{vib}}$ — Phonons (post-processed with YPHON) - $F {k,\\text{el}}$ — From the electronic DOS Post-processing - $E k$ — Fit energy–volume curves using an EOS - $F {k,\\text{vib}}$: - Debye–Grüneisen model - Phonons (via YPHON) - $F {k,\\text{el}}$ — From the electronic DOS Configuration Class The Configuration class orchestrates VASP workflows to compute contributions to $F k$, along with post-p","default_branch":null,"files":null,"tree":[],"storefront":"/r/PhasesResearchLab","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/PhasesResearchLab/dfttk/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."}