{"repo":"molmd/mispr","free":true,"listed":false,"github":"https://github.com/molmd/mispr","clone":"git clone https://github.com/molmd/mispr.git","description":"A software for automating materials science computations","language":"Python","stars":40,"topics":["python","materials-informatics","molecular-dynamics","density-functional-theory","database","high-throughput-computing","materials-science"],"license":"MIT","category":"databases-storage","readme_excerpt":"[![Downloads][downloads-badge]][downloads-link] [![Monthly Downloads][monthly-downloads-badge]][downloads-link] [![GitHub tag][github-tag-badge]][github-tag-link] [![Codacy Badge][codacy-badge]][codacy-link] [![Website][website-badge]][website-link] [![GitHub commit activity][commit-badge]][commit-link] Overview MISPR is a free, open-source software for executing, managing, and storing computational materials science simulations. It can: - Predict various materials properties through pre-defined workflows - Integrate density functional theory (DFT) and molecular dynamics (MD) simulations seamlessly - Process, analyze, and visualize simulation results with built-in utilities - Handle errors automatically using recipe-like fixes - Build and manage computational databases in MongoDB backend for easy querying, analysis, and sharing - Support multiple queuing systems via FireWorks including SLURM, PBS, SGE, etc. - Scale architecture to handle computations from individual materials to thousands of compounds - Modify and chain workflows together flexibly - Leverage open-source libraries including [pymatgen][pymatgen], [custodian][custodian], and [FireWorks][fireworks] Workflows MISPR provides several pre-defined workflows: DFT ([Gaussian][gaussian]) Workflows - ESP : Electrostatic partial charges calculations for charge fitting - NMR : Nuclear magnetic resonance chemical shift predictions - BDE : Bond dissociation energy calculations - BE : Binding energy calculations - IP EA : Redo","default_branch":null,"files":null,"tree":[],"storefront":"/r/molmd","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/molmd/mispr/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."}