{"id":17724934,"url":"https://github.com/simonboothroyd/absolv","last_synced_at":"2025-03-14T05:32:08.558Z","repository":{"id":38215590,"uuid":"422288043","full_name":"SimonBoothroyd/absolv","owner":"SimonBoothroyd","description":"Absolute solvation free energy calculations with OpenFF and OpenMM","archived":false,"fork":false,"pushed_at":"2024-01-16T13:18:24.000Z","size":3939,"stargazers_count":11,"open_issues_count":0,"forks_count":2,"subscribers_count":1,"default_branch":"main","last_synced_at":"2024-01-17T05:31:24.116Z","etag":null,"topics":["alchemical","free-energy","hydration","non-equilibrium","openff","openmm","solvation"],"latest_commit_sha":null,"homepage":"https://simonboothroyd.github.io/absolv/","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/SimonBoothroyd.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2021-10-28T17:01:04.000Z","updated_at":"2024-01-15T17:01:19.000Z","dependencies_parsed_at":"2024-10-25T20:08:48.441Z","dependency_job_id":"e07bf9e2-cea3-4f81-b36b-34bba071a512","html_url":"https://github.com/SimonBoothroyd/absolv","commit_stats":{"total_commits":43,"total_committers":2,"mean_commits":21.5,"dds":"0.13953488372093026","last_synced_commit":"bb46f266f96b166a4a8bad2a84b8f21abf96e557"},"previous_names":[],"tags_count":7,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/SimonBoothroyd%2Fabsolv","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/SimonBoothroyd%2Fabsolv/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/SimonBoothroyd%2Fabsolv/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/SimonBoothroyd%2Fabsolv/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/SimonBoothroyd","download_url":"https://codeload.github.com/SimonBoothroyd/absolv/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":243532517,"owners_count":20306151,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["alchemical","free-energy","hydration","non-equilibrium","openff","openmm","solvation"],"created_at":"2024-10-25T15:49:05.611Z","updated_at":"2025-03-14T05:32:08.158Z","avatar_url":"https://github.com/SimonBoothroyd.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"\u003ch1 align=\"center\"\u003eABsolute SOLVantion Free Energy Calculations\u003c/h1\u003e\n\n\u003cp align=\"center\"\u003eAbsolute solvation free energy calculations using OpenMM\u003c/p\u003e\n\n\u003cp align=\"center\"\u003e\n  \u003ca href=\"https://github.com/SimonBoothroyd/absolv/actions?query=workflow%3Aci\"\u003e\n    \u003cimg alt=\"ci\" src=\"https://github.com/SimonBoothroyd/absolv/actions/workflows/ci.yaml/badge.svg\" /\u003e\n  \u003c/a\u003e\n  \u003ca href=\"https://codecov.io/gh/SimonBoothroyd/absolv/branch/main\"\u003e\n    \u003cimg alt=\"coverage\" src=\"https://codecov.io/gh/SimonBoothroyd/absolv/branch/main/graph/badge.svg\" /\u003e\n  \u003c/a\u003e\n  \u003ca href=\"https://opensource.org/licenses/MIT\"\u003e\n    \u003cimg alt=\"license\" src=\"https://img.shields.io/badge/License-MIT-yellow.svg\" /\u003e\n  \u003c/a\u003e\n\u003c/p\u003e\n\n---\n\nThe `absolv` framework aims to offer a simple API for computing the change in free energy when transferring a solute\nfrom one solvent to another, or to vacuum in the case of solvation free energy calculations.\n\nIt offers two routes to this end: standard equilibrium calculations and non-equilibrium switching type calculations,\nwhere the latter will be the main focus of this framework.\n\n***Warning**: This code is currently experimental and under active development. If you are using this it, please be\naware that it is not guaranteed to provide correct results, the documentation and testing is incomplete, and the\nAPI can change without notice.*\n\n## Installation\n\nThis package can be installed using `conda` (or `mamba`, a faster version of `conda`):\n\n```shell\nmamba install -c conda-forge absolv\n```\n\nIf you are running with MPI on an HPC cluster, you may need to instruct conda to use your local installation\ndepending on your setup\n\n```shell\nmamba install -c conda-forge absolv \"openmpi=4.1.5=*external*\"\n```\n\n## Getting Started\n\nTo get started, see the [usage guide](https://simonboothroyd.github.io/absolv/latest/user-guide/overview/).\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsimonboothroyd%2Fabsolv","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fsimonboothroyd%2Fabsolv","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsimonboothroyd%2Fabsolv/lists"}