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Introduction\n\nMDSuite is a software designed specifically for the molecular dynamics community\nto enable fast, reliable, and easy-to-run calculations from simulation data.\n\nIf you want to start learning about the code, you can check out the docs\n[here](https://mdsuite.readthedocs.io/en/latest/).\n\n# Installation\n\nThere are several ways to install MDSuite depending on what you would like from\nit.\n\nOne can simply install using\n\n```shell\npip install mdsuite\n```\n\nIf you would like to install it from source then you can clone the repository by\nrunning\n\n```shell\ngit clone https://github.com/SamTov/MDSuite.git\n```\n\nOnce you have cloned the repository, depending on whether you prefer conda or\nstraight pip, you should follow the instructions below.\n\nInstallation with pip\n\n______________________________________________________________________\n\n```shell\n  cd MDSuite\n  pip install .\n```\n\nInstallation with conda\n\n______________________________________________________________________\n\n```shell\n   cd MDSuite\n   conda create -n MDSuite python=3.8\n   conda activate MDSuite\n   pip install .\n```\n\n# Documentation\n\nThere is a live version of the documentation hosted\n[here](https://mdsuite.readthedocs.io/en/latest/). If you prefer to have a local\ncopy, that can be built using sphinx by following the instructions below.\n\n```shell\n   cd MDSuite/docs\n   make html\n   cd build/html\n   firefox index.html\n```\n\n# HINT\n\nCheck out the MDSuite code through a jupyter notebook for a more user-friendly\nexperience. You can take full advantage of the autocomplete features that are\navailable for the calculators.\n\n![autocomplete](docs/source/images/mdsuite_autocomplete.gif)\n\n## Disclaimer\n\nMDSuite as far as is possible is tested against results validated by simulation\nengines or theoretical models. However, MDSuite or zincware are not liable for\nincorrect results produced when using the software.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fzincware%2Fmdsuite","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fzincware%2Fmdsuite","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fzincware%2Fmdsuite/lists"}