{"id":28991281,"url":"https://github.com/babaid/nix-openmm-reaxff-env","last_synced_at":"2025-06-25T01:14:31.839Z","repository":{"id":295302086,"uuid":"989741081","full_name":"babaid/nix-openmm-reaxff-env","owner":"babaid","description":"A simple setup with nix flakes, and nixGLNvidia that allows to build and use my openmm-reaxff plugin within an isolated and reproducible environment. ","archived":false,"fork":false,"pushed_at":"2025-05-24T18:57:13.000Z","size":37,"stargazers_count":0,"open_issues_count":0,"forks_count":0,"subscribers_count":0,"default_branch":"main","last_synced_at":"2025-05-24T19:36:01.542Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/babaid.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"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,"zenodo":null}},"created_at":"2025-05-24T18:20:05.000Z","updated_at":"2025-05-24T18:57:16.000Z","dependencies_parsed_at":"2025-05-24T19:36:03.381Z","dependency_job_id":"9abf68bf-db75-490c-83ef-1183e50ed127","html_url":"https://github.com/babaid/nix-openmm-reaxff-env","commit_stats":null,"previous_names":["babaid/nix-openmm-reaxff-env"],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/babaid/nix-openmm-reaxff-env","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/babaid%2Fnix-openmm-reaxff-env","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/babaid%2Fnix-openmm-reaxff-env/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/babaid%2Fnix-openmm-reaxff-env/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/babaid%2Fnix-openmm-reaxff-env/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/babaid","download_url":"https://codeload.github.com/babaid/nix-openmm-reaxff-env/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/babaid%2Fnix-openmm-reaxff-env/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":261783462,"owners_count":23208956,"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":[],"created_at":"2025-06-25T01:14:27.227Z","updated_at":"2025-06-25T01:14:31.823Z","avatar_url":"https://github.com/babaid.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"This repo sets up an isolated and reproducible environment for the reaxFF plugin for OpenMM implemented by me.\n\n\nIn order to use nix you need to execute following command:\n\n~~~bash\nsh \u003c(curl --proto '=https' --tlsv1.2 -L https://nixos.org/nix/install) --no-daemon\n~~~\n\nThis will install the nix package manager. The next step is to decide whether you want to use an NVidia GPU for computations. For GPU support run the following command: \n\n~~~bash\nbash setup-nvidia.sh\n~~~\n\nThis will provide an a command one has to use in order to use a GPU inside the environment.\n\nFinally type:\n\n~~~bash\nnix-build\n~~~\n\nand \n\n~~~bash\nnix-shell #or nixGLNvidia-..... nix-shell\n~~~\n\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fbabaid%2Fnix-openmm-reaxff-env","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fbabaid%2Fnix-openmm-reaxff-env","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fbabaid%2Fnix-openmm-reaxff-env/lists"}