{"id":357690,"url":"https://github.com/KIT-MBS/pyrexMD","last_synced_at":"2026-08-22T04:00:27.210Z","repository":{"id":117132405,"uuid":"367390747","full_name":"KIT-MBS/pyrexMD","owner":"KIT-MBS","description":"Workflow-orientated python package for Replica Exchange Molecular Dynamics","archived":false,"fork":false,"pushed_at":"2022-04-10T19:06:54.000Z","size":240001,"stargazers_count":3,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"master","last_synced_at":"2026-07-18T21:42:50.567Z","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":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/KIT-MBS.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,"zenodo":null}},"created_at":"2021-05-14T14:38:34.000Z","updated_at":"2025-08-25T14:55:54.000Z","dependencies_parsed_at":"2023-03-12T08:30:30.956Z","dependency_job_id":null,"html_url":"https://github.com/KIT-MBS/pyrexMD","commit_stats":null,"previous_names":["kit-mbs/pyrex"],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/KIT-MBS/pyrexMD","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/KIT-MBS%2FpyrexMD","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/KIT-MBS%2FpyrexMD/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/KIT-MBS%2FpyrexMD/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/KIT-MBS%2FpyrexMD/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/KIT-MBS","download_url":"https://codeload.github.com/KIT-MBS/pyrexMD/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/KIT-MBS%2FpyrexMD/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":36319363,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-07-20T02:08:10.276Z","status":"online","status_checked_at":"2026-08-05T02:00:06.619Z","response_time":104,"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"}},"owner":{"login":"KIT-MBS","name":"Multiscale Biomolecular Simulation","uuid":"28391071","kind":"organization","description":"Biophysics group at the Steinbuch Centre for Computing at the Karlsruhe Institute of Technology","email":null,"website":"https://www.scc.kit.edu/en/staff/MBS.php","location":"Karlsruhe","twitter":null,"company":null,"icon_url":"https://avatars.githubusercontent.com/u/28391071?v=4","repositories_count":3,"last_synced_at":"2023-03-06T11:14:31.656Z","metadata":{"has_sponsors_listing":false},"html_url":"https://github.com/KIT-MBS","funding_links":[],"total_stars":null,"followers":null,"following":null,"created_at":"2023-03-06T11:14:31.665Z","updated_at":"2023-03-06T11:14:31.665Z","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/KIT-MBS","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/KIT-MBS/repositories"},"packages":[],"commits":{"id":9625287,"full_name":"KIT-MBS/pyrexMD","default_branch":"master","total_commits":217,"total_committers":2,"total_bot_commits":0,"total_bot_committers":0,"mean_commits":108.5,"dds":0.22580645161290325,"past_year_total_commits":0,"past_year_total_committers":0,"past_year_total_bot_commits":0,"past_year_total_bot_committers":0,"past_year_mean_commits":0.0,"past_year_dds":0.0,"last_synced_at":"2026-08-20T03:01:28.456Z","last_synced_commit":"f51b15866c512a6d9dcb4a73bfbd2e3011d6dbf9","created_at":"2025-04-11T11:18:10.133Z","updated_at":"2026-08-20T03:01:27.515Z","committers":[{"name":"Arthur","email":"arthur.voronin@kit.edu","login":null,"count":168},{"name":"Arthur Voronin","email":"arthur.voronin@gmail.com","login":"ArtVoro","count":49}],"past_year_committers":[],"commits_url":"https://commits.ecosyste.ms/api/v1/hosts/GitHub/repositories/KIT-MBS%2FpyrexMD/commits","host":{"name":"GitHub","url":"https://github.com","kind":"github","last_synced_at":"2026-08-21T00:00:17.498Z","repositories_count":6765932,"commits_count":980573370,"contributors_count":41344063,"owners_count":1362304,"committers_count":3356736,"icon_url":"https://github.com/github.png","host_url":"https://commits.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://commits.ecosyste.ms/api/v1/hosts/GitHub/repositories"}},"issues":{"table":{"full_name":"KIT-MBS/pyrexMD","html_url":"https://github.com/KIT-MBS/pyrexMD","last_synced_at":"2026-08-21T03:30:32.914Z","status":null,"issues_count":1,"pull_requests_count":0,"avg_time_to_close_issue":65807.0,"avg_time_to_close_pull_request":null,"issues_closed_count":1,"pull_requests_closed_count":0,"pull_request_authors_count":0,"issue_authors_count":1,"avg_comments_per_issue":2.0,"avg_comments_per_pull_request":null,"merged_pull_requests_count":0,"bot_issues_count":0,"bot_pull_requests_count":0,"past_year_issues_count":0,"past_year_pull_requests_count":0,"past_year_avg_time_to_close_issue":null,"past_year_avg_time_to_close_pull_request":null,"past_year_issues_closed_count":0,"past_year_pull_requests_closed_count":0,"past_year_pull_request_authors_count":0,"past_year_issue_authors_count":0,"past_year_avg_comments_per_issue":null,"past_year_avg_comments_per_pull_request":null,"past_year_bot_issues_count":0,"past_year_bot_pull_requests_count":0,"past_year_merged_pull_requests_count":0,"created_at":"2025-04-11T11:18:10.389Z","updated_at":"2026-08-21T03:30:32.915Z","repository_url":"https://issues.ecosyste.ms/api/v1/hosts/GitHub/repositories/KIT-MBS%2FpyrexMD","issues_url":"https://issues.ecosyste.ms/api/v1/hosts/GitHub/repositories/KIT-MBS%2FpyrexMD/issues","issue_labels_count":{"table":{}},"pull_request_labels_count":{"table":{}},"issue_author_associations_count":{"table":{"NONE":1}},"pull_request_author_associations_count":{"table":{}},"issue_authors":{"table":{"janash":1}},"pull_request_authors":{"table":{}},"host":{"table":{"name":"GitHub","url":"https://github.com","kind":"github","last_synced_at":"2026-08-22T00:00:08.916Z","repositories_count":16220429,"issues_count":41882221,"pull_requests_count":133489117,"authors_count":11491399,"icon_url":"https://github.com/github.png","host_url":"https://issues.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://issues.ecosyste.ms/api/v1/hosts/GitHub/repositories","owners_url":"https://issues.ecosyste.ms/api/v1/hosts/GitHub/owners","authors_url":"https://issues.ecosyste.ms/api/v1/hosts/GitHub/authors"}},"past_year_issue_labels_count":{"table":{}},"past_year_pull_request_labels_count":{"table":{}},"past_year_issue_author_associations_count":{"table":{}},"past_year_pull_request_author_associations_count":{"table":{}},"past_year_issue_authors":{"table":{}},"past_year_pull_request_authors":{"table":{}},"maintainers":[],"active_maintainers":[]}},"events":{"total":{"WatchEvent":1},"last_year":{"WatchEvent":1}},"keywords":[],"dependencies":[{"ecosystem":"actions","filepath":".github/workflows/custom-badge.yml","sha":null,"kind":"manifest","created_at":"2023-03-12T08:30:25.128Z","updated_at":"2023-03-12T08:30:25.128Z","repository_link":"https://github.com/KIT-MBS/pyrexMD/blob/master/.github/workflows/custom-badge.yml","dependencies":[{"id":8194974064,"package_name":"actions/checkout","ecosystem":"actions","requirements":"v2","direct":true,"kind":"composite","optional":false}]},{"ecosystem":"actions","filepath":".github/workflows/gh-actions-ci.yml","sha":null,"kind":"manifest","created_at":"2023-03-12T08:30:25.876Z","updated_at":"2023-03-12T08:30:25.876Z","repository_link":"https://github.com/KIT-MBS/pyrexMD/blob/master/.github/workflows/gh-actions-ci.yml","dependencies":[{"id":8194974226,"package_name":"actions/checkout","ecosystem":"actions","requirements":"v2","direct":true,"kind":"composite","optional":false},{"id":8194974232,"package_name":"actions/setup-python","ecosystem":"actions","requirements":"v2","direct":true,"kind":"composite","optional":false},{"id":8194975170,"package_name":"actions/cache","ecosystem":"actions","requirements":"v2","direct":true,"kind":"composite","optional":false},{"id":8194975174,"package_name":"codecov/codecov-action","ecosystem":"actions","requirements":"v1","direct":true,"kind":"composite","optional":false},{"id":8194975242,"package_name":"actions/setup-node","ecosystem":"actions","requirements":"v2","direct":true,"kind":"composite","optional":false},{"id":8194975251,"package_name":"JamesIves/github-pages-deploy-action","ecosystem":"actions","requirements":"4.1.4","direct":true,"kind":"composite","optional":false}]},{"ecosystem":"actions","filepath":".github/workflows/gh-actions-manual-update.yml","sha":null,"kind":"manifest","created_at":"2023-03-12T08:30:26.614Z","updated_at":"2023-03-12T08:30:26.614Z","repository_link":"https://github.com/KIT-MBS/pyrexMD/blob/master/.github/workflows/gh-actions-manual-update.yml","dependencies":[{"id":8194975968,"package_name":"actions/checkout","ecosystem":"actions","requirements":"v2","direct":true,"kind":"composite","optional":false},{"id":8194975969,"package_name":"actions/setup-python","ecosystem":"actions","requirements":"v2","direct":true,"kind":"composite","optional":false},{"id":8194975970,"package_name":"actions/cache","ecosystem":"actions","requirements":"v2","direct":true,"kind":"composite","optional":false},{"id":8194975971,"package_name":"codecov/codecov-action","ecosystem":"actions","requirements":"v1","direct":true,"kind":"composite","optional":false},{"id":8194975972,"package_name":"actions/setup-node","ecosystem":"actions","requirements":"v2","direct":true,"kind":"composite","optional":false},{"id":8194975973,"package_name":"JamesIves/github-pages-deploy-action","ecosystem":"actions","requirements":"4.1.4","direct":true,"kind":"composite","optional":false}]},{"ecosystem":"pypi","filepath":"requirements.txt","sha":null,"kind":"manifest","created_at":"2023-03-12T08:30:27.313Z","updated_at":"2023-03-12T08:30:27.313Z","repository_link":"https://github.com/KIT-MBS/pyrexMD/blob/master/requirements.txt","dependencies":[{"id":8194982417,"package_name":"numpy","ecosystem":"pypi","requirements":"\u003e=1.21.0","direct":true,"kind":"runtime","optional":false},{"id":8194982418,"package_name":"autopep8","ecosystem":"pypi","requirements":"\u003e=1.5.7","direct":true,"kind":"runtime","optional":false},{"id":8194982419,"package_name":"biopython","ecosystem":"pypi","requirements":"==1.78","direct":true,"kind":"runtime","optional":false},{"id":8194982426,"package_name":"duecredit","ecosystem":"pypi","requirements":"\u003e=0.9.1","direct":true,"kind":"runtime","optional":false},{"id":8194982427,"package_name":"future","ecosystem":"pypi","requirements":"\u003e=0.18.2","direct":true,"kind":"runtime","optional":false},{"id":8194982428,"package_name":"GromacsWrapper","ecosystem":"pypi","requirements":"==0.8.0","direct":true,"kind":"runtime","optional":false},{"id":8194982429,"package_name":"h5py","ecosystem":"pypi","requirements":"\u003e=3.3.0","direct":true,"kind":"runtime","optional":false},{"id":8194982430,"package_name":"heat","ecosystem":"pypi","requirements":"==1.0.0","direct":true,"kind":"runtime","optional":false},{"id":8194982431,"package_name":"ipywidgets","ecosystem":"pypi","requirements":"\u003e=7.6.3","direct":true,"kind":"runtime","optional":false},{"id":8194982432,"package_name":"jupyter","ecosystem":"pypi","requirements":"\u003e=1.0.0","direct":true,"kind":"runtime","optional":false},{"id":8194982433,"package_name":"scikit-learn","ecosystem":"pypi","requirements":"\u003e=0.24.2","direct":true,"kind":"runtime","optional":false},{"id":8194982434,"package_name":"matplotlib","ecosystem":"pypi","requirements":"\u003e=3.3.4","direct":true,"kind":"runtime","optional":false},{"id":8194982435,"package_name":"MDAnalysis","ecosystem":"pypi","requirements":"\u003e=1.1.1","direct":true,"kind":"runtime","optional":false},{"id":8194982437,"package_name":"nglview","ecosystem":"pypi","requirements":"==2.0","direct":true,"kind":"runtime","optional":false},{"id":8194982439,"package_name":"pyperclip","ecosystem":"pypi","requirements":"\u003e=1.8.2","direct":true,"kind":"runtime","optional":false},{"id":8194982440,"package_name":"pytest","ecosystem":"pypi","requirements":"\u003e=6.2.4","direct":true,"kind":"runtime","optional":false},{"id":8194982441,"package_name":"pytest-cov","ecosystem":"pypi","requirements":"\u003e=2.12.1","direct":true,"kind":"runtime","optional":false},{"id":8194982442,"package_name":"seaborn","ecosystem":"pypi","requirements":"\u003e=0.11.1","direct":true,"kind":"runtime","optional":false},{"id":8194982443,"package_name":"termcolor","ecosystem":"pypi","requirements":"\u003e=1.1.0","direct":true,"kind":"runtime","optional":false},{"id":8194982444,"package_name":"tqdm","ecosystem":"pypi","requirements":"\u003e=4.61.2","direct":true,"kind":"runtime","optional":false},{"id":8194982445,"package_name":"widgetsnbextension","ecosystem":"pypi","requirements":"\u003e=3.5.1","direct":true,"kind":"runtime","optional":false},{"id":8194982446,"package_name":"numpy","ecosystem":"pypi","requirements":"\u003e=1.19.5","direct":true,"kind":"runtime","optional":false},{"id":8194982447,"package_name":"autopep8","ecosystem":"pypi","requirements":"\u003e=1.4.3","direct":true,"kind":"runtime","optional":false},{"id":8194982448,"package_name":"future","ecosystem":"pypi","requirements":"\u003e=0.17.1","direct":true,"kind":"runtime","optional":false},{"id":8194982449,"package_name":"h5py","ecosystem":"pypi","requirements":"\u003e=2.10.0","direct":true,"kind":"runtime","optional":false},{"id":8194982450,"package_name":"heat","ecosystem":"pypi","requirements":"==0.5.0","direct":true,"kind":"runtime","optional":false},{"id":8194982451,"package_name":"ipywidgets","ecosystem":"pypi","requirements":"\u003e=7.4.2","direct":true,"kind":"runtime","optional":false},{"id":8194982452,"package_name":"pyperclip","ecosystem":"pypi","requirements":"\u003e=1.7.0","direct":true,"kind":"runtime","optional":false},{"id":8194982453,"package_name":"widgetsnbextension","ecosystem":"pypi","requirements":"\u003e=3.4.2","direct":true,"kind":"runtime","optional":false}]},{"ecosystem":"pypi","filepath":"setup.py","sha":null,"kind":"manifest","created_at":"2023-03-12T08:30:29.374Z","updated_at":"2023-03-12T08:30:29.374Z","repository_link":"https://github.com/KIT-MBS/pyrexMD/blob/master/setup.py","dependencies":[{"id":8194984076,"package_name":"autopep8","ecosystem":"pypi","requirements":"\u003e=1.5.7","direct":true,"kind":"runtime","optional":false},{"id":8194984077,"package_name":"biopython","ecosystem":"pypi","requirements":"==1.78","direct":true,"kind":"runtime","optional":false},{"id":8194984078,"package_name":"duecredit","ecosystem":"pypi","requirements":"\u003e=0.9.1","direct":true,"kind":"runtime","optional":false},{"id":8194984079,"package_name":"future","ecosystem":"pypi","requirements":"\u003e=0.18.2","direct":true,"kind":"runtime","optional":false},{"id":8194984081,"package_name":"GromacsWrapper","ecosystem":"pypi","requirements":"==0.8.0","direct":true,"kind":"runtime","optional":false},{"id":8194984082,"package_name":"h5py","ecosystem":"pypi","requirements":"\u003e=3.3.0","direct":true,"kind":"runtime","optional":false},{"id":8194984083,"package_name":"heat","ecosystem":"pypi","requirements":"==1.0.0","direct":true,"kind":"runtime","optional":false},{"id":8194984084,"package_name":"ipywidgets","ecosystem":"pypi","requirements":"\u003e=7.6.3","direct":true,"kind":"runtime","optional":false},{"id":8194984085,"package_name":"jupyter","ecosystem":"pypi","requirements":"\u003e=1.0.0","direct":true,"kind":"runtime","optional":false},{"id":8194984086,"package_name":"scikit-learn","ecosystem":"pypi","requirements":"\u003e=0.24.2","direct":true,"kind":"runtime","optional":false},{"id":8194984087,"package_name":"nglview","ecosystem":"pypi","requirements":"==2.0","direct":true,"kind":"runtime","optional":false},{"id":8194984088,"package_name":"matplotlib","ecosystem":"pypi","requirements":"\u003e=3.3.4","direct":true,"kind":"runtime","optional":false},{"id":8194984089,"package_name":"MDAnalysis","ecosystem":"pypi","requirements":"\u003e=1.1.1","direct":true,"kind":"runtime","optional":false},{"id":8194984090,"package_name":"numpy","ecosystem":"pypi","requirements":"\u003e=1.21.0","direct":true,"kind":"runtime","optional":false},{"id":8194984091,"package_name":"pyperclip","ecosystem":"pypi","requirements":"\u003e=1.8.2","direct":true,"kind":"runtime","optional":false},{"id":8194984092,"package_name":"pytest","ecosystem":"pypi","requirements":"\u003e=6.2.4","direct":true,"kind":"runtime","optional":false},{"id":8194984093,"package_name":"pytest-cov","ecosystem":"pypi","requirements":"\u003e=2.12.1","direct":true,"kind":"runtime","optional":false},{"id":8194984094,"package_name":"seaborn","ecosystem":"pypi","requirements":"\u003e=0.11.1","direct":true,"kind":"runtime","optional":false},{"id":8194984095,"package_name":"termcolor","ecosystem":"pypi","requirements":"\u003e=1.1.0","direct":true,"kind":"runtime","optional":false},{"id":8194984096,"package_name":"tqdm","ecosystem":"pypi","requirements":"\u003e=4.61.2","direct":true,"kind":"runtime","optional":false},{"id":8194984097,"package_name":"widgetsnbextension","ecosystem":"pypi","requirements":"\u003e=3.5.1","direct":true,"kind":"runtime","optional":false}]}],"score":1.791759469228055,"created_at":"2025-04-11T10:20:41.082Z","updated_at":"2026-08-22T04:00:27.210Z","avatar_url":"https://github.com/KIT-MBS.png","language":"Jupyter Notebook","codemeta":null,"publiccode":null,"project_url":"https://summary.ecosyste.ms/api/v1/projects/357690","html_url":"https://summary.ecosyste.ms/projects/357690"}