{"id":34833104,"url":"https://github.com/openforcefield/2021-benchmarking-workshop","last_synced_at":"2026-05-24T02:36:27.679Z","repository":{"id":47430873,"uuid":"400575085","full_name":"openforcefield/2021-benchmarking-workshop","owner":"openforcefield","description":"Materials for the 2021 OpenFF benchmarking workshop","archived":false,"fork":false,"pushed_at":"2021-08-31T22:28:24.000Z","size":1210,"stargazers_count":0,"open_issues_count":0,"forks_count":1,"subscribers_count":8,"default_branch":"master","last_synced_at":"2023-08-21T16:21:05.590Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Jupyter Notebook","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/openforcefield.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}},"created_at":"2021-08-27T16:40:51.000Z","updated_at":"2023-08-21T16:21:05.590Z","dependencies_parsed_at":"2022-08-23T11:21:29.483Z","dependency_job_id":null,"html_url":"https://github.com/openforcefield/2021-benchmarking-workshop","commit_stats":null,"previous_names":[],"tags_count":1,"template":null,"template_full_name":null,"purl":"pkg:github/openforcefield/2021-benchmarking-workshop","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/openforcefield%2F2021-benchmarking-workshop","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/openforcefield%2F2021-benchmarking-workshop/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/openforcefield%2F2021-benchmarking-workshop/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/openforcefield%2F2021-benchmarking-workshop/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/openforcefield","download_url":"https://codeload.github.com/openforcefield/2021-benchmarking-workshop/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/openforcefield%2F2021-benchmarking-workshop/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":33419556,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-05-23T22:14:44.296Z","status":"online","status_checked_at":"2026-05-24T02:00:06.296Z","response_time":57,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"can_crawl_api":true,"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":"2025-12-25T15:57:38.770Z","updated_at":"2026-05-24T02:36:27.673Z","avatar_url":"https://github.com/openforcefield.png","language":"Jupyter Notebook","funding_links":[],"categories":[],"sub_categories":[],"readme":"# 2021-benchmarking-workshop\n\nMaterials for the 2021 OpenFF benchmarking workshop.\n\n## Installation and getting started\n\n#### 1. Clone the repository:\n\n```\ngit clone git@github.com:openforcefield/2021-benchmarking-workshop.git\ncd 2021-benchmarking-workshop\n```\n\nIf this step fails, an alternative is provided at the bottom of this README.\n\n#### 2. Install and activate the conda environment:\n\n```\nconda env create -f env.yml\nconda activate 2021-benchmarking-workshop\n```\n\nIf this step fails, an alternative is provided at the bottom of this README.\n\n#### 3. Start up the jupyter notebook with:\n\n```\njupyter notebook workshop.ipynb\n```\n\n### Using a remote environment\n\nIf you performed the installation instructions above on a remote host accessible via SSH,\nyou can connect to the Jupyter notebook server through an SSH tunnel.\n\nAmong the notebook server output from the instructions above, you should see a line like:\n\n```\n[I 17:17:45.169 NotebookApp] http://localhost:\u003cport\u003e/?token=\u003ctoken-content\u003e\n```\n\nYou will need this for the below instructions.\n\n1. Open a terminal on your local host, and run the following, noting `\u003cport\u003e` from the server output above:\n\n```\nssh -N -L 8801:localhost:\u003cport\u003e \u003cremote-host\u003e\n```\n\n2. In a web browser on your local host, enter the following in the URL bar\n\n```\nlocalhost:8801\n```\n\n3. Copy the token from the terminal running the server.\n   It should be among the output like that given above, where `\u003ctoken-content\u003e` is shown.\n   Enter this into the prompt for the token to access the notebook.\n\n\n### Alternative way to download workshop materials\n\nIf you are unable to run `git clone` on your machine, you can instead click on the green `Code` button on the front page of this repository and download its contents as a zip file.\n\n### Alternative way to install required software\n\nIf you are unable to run the `conda env create` command above, you can download a \"single-file installer\" that will deploy a conda installation with all the workshop software into your userspace. The single file installers are in the \"Assets\" section of the [latest release](https://github.com/openforcefield/2021-benchmarking-workshop/releases) of this repository. This single file installer is installed as follows (this is shown for Bash on Mac, the filenames/source commands will be slightly different on csh/Linux)\n\n```\nbash openff-benchmark-2021.08.04.0-py37-MacOSX-x86_64.sh -b -p ./miniconda3\nsource miniconda3/etc/profile.d/conda.sh \nconda activate\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fopenforcefield%2F2021-benchmarking-workshop","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fopenforcefield%2F2021-benchmarking-workshop","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fopenforcefield%2F2021-benchmarking-workshop/lists"}