{"repo":"cyllab/CalcUS","free":true,"listed":false,"github":"https://github.com/cyllab/CalcUS","clone":"git clone https://github.com/cyllab/CalcUS.git","description":"Quantum Chemistry Web Platform","language":"JavaScript","stars":75,"topics":["python","computational-chemistry","quantum-chemistry","automation"],"license":"GPL-3.0","category":"workflow-automation","readme_excerpt":"CalcUS - Quantum Chemistry Web Platform CalcUS brings all the necessary tools to perform quantum chemistry in a user-friendly web interface. It strives for simplicity, clarity and efficiency. This project is developed by the Legault group at the Université de Sherbrooke (Sherbrooke, Canada). Documentation and an overview of the platform are available on ReadTheDocs. Updating from Version 1.2.1 Due to major changes in the underlying code, it is not possible to migrate the database to CalcUS version 2 . A new Docker repository has been created from the images of version 2 and thus you must update your local code (either with git pull or by redownloading this repository) in order to start using CalcUS version 2. Otherwise, you will keep using version 1.2.1, which will not be updated further. CalcUS Cloud We are developing a cloud service to give you access to CalcUS without any configuration. This service, CalcUS Cloud, will be aimed mostly at professors which want to teach practical quantum chemistry. Entire classes will be able to follow an online curriculum and run real, lightning-fast xTB calculations. This service is currently in the alpha stage. If you would like to have early access to the platform, email us at contact@calcus.cloud . Installation For licensing reasons, no software package requiring a user license can be included with CalcUS. For convenience, we have included the LGPL-v3 licensed xtb software package as well as related packages by the Grimme group (crest, ","default_branch":null,"files":null,"tree":[],"storefront":"/r/cyllab","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/cyllab/CalcUS/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."}