{"id":62839,"name":"AdaptivePELE","description":"AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations","url":"https://github.com/BSC-CNS-EAPM/AdaptivePELE","last_synced_at":"2025-09-08T12:50:01.355Z","repository":{"id":57408135,"uuid":"81092628","full_name":"BSC-CNS-EAPM/AdaptivePELE","owner":"BSC-CNS-EAPM","description":"AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations","archived":false,"fork":false,"pushed_at":"2023-10-10T13:51:59.000Z","size":36495,"stargazers_count":15,"open_issues_count":1,"forks_count":13,"subscribers_count":3,"default_branch":"master","last_synced_at":"2025-08-16T16:53:36.834Z","etag":null,"topics":["molecular-dynamics","molecular-simulation","monte-carlo-simulation","reinforcement-learning"],"latest_commit_sha":null,"homepage":"https://bsc-cns-eapm.github.io/AdaptivePELE/","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/BSC-CNS-EAPM.png","metadata":{"files":{"readme":"README.rst","changelog":"CHANGELOG.md","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}},"created_at":"2017-02-06T13:59:38.000Z","updated_at":"2025-08-11T01:38:38.000Z","dependencies_parsed_at":"2023-10-20T16:20:12.749Z","dependency_job_id":null,"html_url":"https://github.com/BSC-CNS-EAPM/AdaptivePELE","commit_stats":{"total_commits":2001,"total_committers":15,"mean_commits":133.4,"dds":0.4197901049475262,"last_synced_commit":"bfb89437c6dfd12d2ba1e8ae29913f35107d8173"},"previous_names":["adaptivepele/adaptivepele"],"tags_count":19,"template":false,"template_full_name":null,"purl":"pkg:github/BSC-CNS-EAPM/AdaptivePELE","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/BSC-CNS-EAPM%2FAdaptivePELE","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/BSC-CNS-EAPM%2FAdaptivePELE/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/BSC-CNS-EAPM%2FAdaptivePELE/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/BSC-CNS-EAPM%2FAdaptivePELE/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/BSC-CNS-EAPM","download_url":"https://codeload.github.com/BSC-CNS-EAPM/AdaptivePELE/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/BSC-CNS-EAPM%2FAdaptivePELE/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":274188471,"owners_count":25237850,"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","status":"online","status_checked_at":"2025-09-08T02:00:09.813Z","response_time":121,"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":"BSC-CNS-EAPM","name":"Electronic and Atomic Protein Modeling (EAPM-BSC)","uuid":"76500568","kind":"organization","description":"","email":null,"website":null,"location":null,"twitter":null,"company":null,"icon_url":"https://avatars.githubusercontent.com/u/76500568?v=4","repositories_count":2,"last_synced_at":"2023-02-27T11:24:24.385Z","metadata":{"has_sponsors_listing":false},"html_url":"https://github.com/BSC-CNS-EAPM","funding_links":[],"total_stars":null,"followers":null,"following":null,"created_at":"2023-02-27T11:24:24.388Z","updated_at":"2023-02-27T11:24:24.388Z","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/BSC-CNS-EAPM","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/BSC-CNS-EAPM/repositories"},"packages":[],"commits":{"id":530764,"full_name":"BSC-CNS-EAPM/AdaptivePELE","default_branch":"master","committers":[{"name":"jgilaber","email":"joan.gilabert@bsc.es","login":null,"count":1161},{"name":"(D. Lecina)","email":"(danilecina@gmail.com)","login":null,"count":419},{"name":"D. Lecina","email":"danilecina@gmail.com","login":null,"count":185},{"name":"Dani Soler","email":"daniel.soler@e-campus.uab.cat","login":null,"count":59},{"name":"Oriol Gracia","email":"oriol.gracar@gmail.com","login":null,"count":57},{"name":"cescgina","email":"cescgina@gmail.com","login":null,"count":48},{"name":"D.Lecina","email":"daniel.lecina@bsc.es","login":null,"count":47},{"name":"AlexisMolinaMR","email":"alexis.molina@alum.esci.upf.edu","login":null,"count":6},{"name":"AlbertCS","email":"albertcaso22@gmail.com","login":null,"count":5},{"name":"D.Lecina","email":"dani@bscls309.(none)","login":null,"count":4},{"name":"Daniel Lecina","email":"daniel@Daniels-MacBook-Pro.local","login":null,"count":3},{"name":"Carles Perez","email":"carlesperez94@gmail.com","login":null,"count":3},{"name":"Martí Municoy","email":"martimunicoy@gmail.com","login":null,"count":2},{"name":"Christian Domínguez","email":"christian.99dominguez@gmail.com","login":null,"count":2},{"name":"Joan Francesc Gilabert","email":"cescgina","login":"cescgina","count":2},{"name":"Oriol Gracia","email":"oriol.gracia@bsc.es","login":null,"count":1}],"total_commits":2004,"total_committers":16,"total_bot_commits":0,"total_bot_committers":0,"mean_commits":125.25,"dds":0.4206586826347305,"past_year_committers":[{"name":"AlbertCS","email":"albertcaso22@gmail.com","login":null,"count":5},{"name":"Christian Domínguez","email":"christian.99dominguez@gmail.com","login":null,"count":2},{"name":"Martí Municoy","email":"martimunicoy@gmail.com","login":null,"count":2}],"past_year_total_commits":9,"past_year_total_committers":3,"past_year_total_bot_commits":0,"past_year_total_bot_committers":0,"past_year_mean_commits":3.0,"past_year_dds":0.4444444444444444,"last_synced_at":"2023-10-25T16:56:07.962Z","last_synced_commit":"a888207c238c4217d4d486fc32bd7c2c7102375b","created_at":"2023-03-09T03:46:58.495Z","updated_at":"2023-10-25T16:56:07.963Z","commits_url":"https://commits.ecosyste.ms/api/v1/hosts/GitHub/repositories/BSC-CNS-EAPM%2FAdaptivePELE/commits","host":{"name":"GitHub","url":"https://github.com","kind":"github","last_synced_at":"2025-08-28T00:00:20.468Z","repositories_count":5479765,"commits_count":853308191,"contributors_count":31095157,"owners_count":906558,"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_stats":{"full_name":"BSC-CNS-EAPM/AdaptivePELE","html_url":"https://github.com/BSC-CNS-EAPM/AdaptivePELE","last_synced_at":"2025-08-16T16:55:56.060Z","status":"error","issues_count":14,"pull_requests_count":28,"avg_time_to_close_issue":463556.8461538461,"avg_time_to_close_pull_request":273324.5714285714,"issues_closed_count":13,"pull_requests_closed_count":28,"pull_request_authors_count":6,"issue_authors_count":5,"avg_comments_per_issue":2.2142857142857144,"avg_comments_per_pull_request":0.21428571428571427,"merged_pull_requests_count":27,"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":"2023-05-14T08:27:48.744Z","updated_at":"2025-08-16T16:55:56.065Z","repository_url":"https://issues.ecosyste.ms/api/v1/hosts/GitHub/repositories/BSC-CNS-EAPM%2FAdaptivePELE","issues_url":"https://issues.ecosyste.ms/api/v1/hosts/GitHub/repositories/BSC-CNS-EAPM%2FAdaptivePELE/issues","issue_labels_count":{"bug":1},"pull_request_labels_count":{},"issue_author_associations_count":{"CONTRIBUTOR":11,"NONE":2,"COLLABORATOR":1},"pull_request_author_associations_count":{"CONTRIBUTOR":26,"COLLABORATOR":2},"issue_authors":{"danielSoler93":9,"martimunicoy":2,"cescgina":1,"lenhsherr":1,"PabloNA97":1},"pull_request_authors":{"danielSoler93":21,"AlbertCS":2,"carlesperez94":2,"AlexisMolinaMR":1,"martimunicoy":1,"chdominguez":1},"host":{"name":"GitHub","url":"https://github.com","kind":"github","last_synced_at":"2025-09-06T00:00:15.144Z","repositories_count":10130202,"issues_count":31812329,"pull_requests_count":99213118,"authors_count":10714141,"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":{},"past_year_pull_request_labels_count":{},"past_year_issue_author_associations_count":{},"past_year_pull_request_author_associations_count":{},"past_year_issue_authors":{},"past_year_pull_request_authors":{},"maintainers":[{"login":"AlbertCS","count":2,"url":"https://issues.ecosyste.ms/api/v1/hosts/GitHub/authors/AlbertCS"},{"login":"cescgina","count":1,"url":"https://issues.ecosyste.ms/api/v1/hosts/GitHub/authors/cescgina"}],"active_maintainers":[]},"events":{"total":{"WatchEvent":1},"last_year":{"WatchEvent":1}},"keywords":["molecular-dynamics","molecular-simulation","monte-carlo-simulation","reinforcement-learning"],"dependencies":[{"ecosystem":"pypi","filepath":"requirements.txt","sha":null,"kind":"manifest","created_at":"2022-09-26T17:10:22.152Z","updated_at":"2022-09-26T17:10:22.152Z","repository_link":"https://github.com/BSC-CNS-EAPM/AdaptivePELE/blob/master/requirements.txt","dependencies":[{"id":6135257837,"package_name":"numpy","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false},{"id":6135257838,"package_name":"cython","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false},{"id":6135257839,"package_name":"scipy","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false},{"id":6135257840,"package_name":"six","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false},{"id":6135257841,"package_name":"future","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false}]},{"ecosystem":"pypi","filepath":"setup.py","sha":null,"kind":"manifest","created_at":"2022-09-26T17:10:22.214Z","updated_at":"2022-09-26T17:10:22.214Z","repository_link":"https://github.com/BSC-CNS-EAPM/AdaptivePELE/blob/master/setup.py","dependencies":[{"id":6135257851,"package_name":"numpy","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false},{"id":6135257852,"package_name":"mdtraj","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false},{"id":6135257853,"package_name":"scipy","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false},{"id":6135257854,"package_name":"six","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false},{"id":6135257855,"package_name":"future","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false}]},{"ecosystem":"actions","filepath":".github/workflows/conda-deployment.yml","sha":null,"kind":"manifest","created_at":"2023-01-23T15:46:17.979Z","updated_at":"2023-01-23T15:46:17.979Z","repository_link":"https://github.com/BSC-CNS-EAPM/AdaptivePELE/blob/master/.github/workflows/conda-deployment.yml","dependencies":[{"id":7126246646,"package_name":"actions/checkout","ecosystem":"actions","requirements":"v2","direct":true,"kind":"composite","optional":false},{"id":7126246649,"package_name":"s-weigand/setup-conda","ecosystem":"actions","requirements":"v1","direct":true,"kind":"composite","optional":false}]},{"ecosystem":"actions","filepath":".github/workflows/python-publish.yml","sha":null,"kind":"manifest","created_at":"2023-01-23T15:46:18.029Z","updated_at":"2023-01-23T15:46:18.029Z","repository_link":"https://github.com/BSC-CNS-EAPM/AdaptivePELE/blob/master/.github/workflows/python-publish.yml","dependencies":[{"id":7126247209,"package_name":"actions/checkout","ecosystem":"actions","requirements":"v2","direct":true,"kind":"composite","optional":false},{"id":7126247210,"package_name":"actions/setup-python","ecosystem":"actions","requirements":"v2","direct":true,"kind":"composite","optional":false},{"id":7126247211,"package_name":"pypa/gh-action-pypi-publish","ecosystem":"actions","requirements":"27b31702a0e7fc50959f5ad993c78deac1bdfc29","direct":true,"kind":"composite","optional":false}]},{"ecosystem":"pypi","filepath":"AdaptivePELE/atomset/setup.py","sha":null,"kind":"manifest","created_at":"2023-10-20T16:20:12.727Z","updated_at":"2023-10-20T16:20:12.727Z","repository_link":"https://github.com/BSC-CNS-EAPM/AdaptivePELE/blob/master/AdaptivePELE/atomset/setup.py","dependencies":[]},{"ecosystem":"pypi","filepath":"AdaptivePELE/freeEnergies/oldScripts/setup.py","sha":null,"kind":"manifest","created_at":"2023-10-20T16:20:12.733Z","updated_at":"2023-10-20T16:20:12.733Z","repository_link":"https://github.com/BSC-CNS-EAPM/AdaptivePELE/blob/master/AdaptivePELE/freeEnergies/oldScripts/setup.py","dependencies":[]}],"score":5.545177444479562,"created_at":"2025-09-08T11:18:27.222Z","updated_at":"2025-10-07T08:24:25.800Z","avatar_url":"https://github.com/BSC-CNS-EAPM.png","language":"Python","category":null,"sub_category":null,"monthly_downloads":0,"funding_links":[],"readme_doi_urls":["https://doi.org/10.1038/s41598-017-08445-5"],"works":{},"citation_counts":{},"total_citations":0,"keywords_from_contributors":[],"project_url":"https://science.ecosyste.ms/api/v1/projects/62839","html_url":"https://science.ecosyste.ms/projects/62839"}