{"payload":{"pageCount":2,"repositories":[{"type":"Public","name":"QCManyBody","owner":"MolSSI","isFork":false,"description":"Intermolecular many-body expansion with QCArchive integration","topicNames":[],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":4,"forksCount":1,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-05-14T15:46:21.305Z"}},{"type":"Public","name":"QCFractal","owner":"MolSSI","isFork":false,"description":"A distributed compute and database platform for quantum chemistry. ","topicNames":["python","distributed-computing","computational-chemistry","quantum-chemistry","database-platform"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":2,"issueCount":24,"starsCount":143,"forksCount":48,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-05-14T14:59:23.819Z"}},{"type":"Public","name":"QCEngine","owner":"MolSSI","isFork":false,"description":"Quantum chemistry program executor and IO standardizer (QCSchema).","topicNames":["chemistry","standards","python3","computational-chemistry","quantum-chemistry"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":20,"issueCount":40,"starsCount":159,"forksCount":79,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-05-07T17:11:20.965Z"}},{"type":"Public","name":"molssi-hub","owner":"MolSSI","isFork":false,"description":"MolSSI Container Hub for Computational Molecular Science","topicNames":["docker","machine-learning","ai","docker-image","computational-chemistry","molssi","apptainer"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":3,"forksCount":1,"license":"Other","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-05-01T21:00:16.238Z"}},{"type":"Public","name":"cookiecutter-cms","owner":"MolSSI","isFork":false,"description":"Python-centric Cookiecutter for Molecular Computational Chemistry Packages","topicNames":["cookiecutter","computational-chemistry","github-actions","pytest","python-packages","conda-environment","conda-forge","molecular-sciences"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":8,"issueCount":19,"starsCount":359,"forksCount":88,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-04-19T19:30:06.720Z"}},{"type":"Public","name":"QCElemental","owner":"MolSSI","isFork":false,"description":"Periodic table, physical constants, and molecule parsing for quantum chemistry.","topicNames":["nist","standards","computational-chemistry","quantum-chemistry","periodic-table","codata","physical-constant","python","chemistry"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":14,"issueCount":31,"starsCount":132,"forksCount":68,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-02-29T20:32:28.130Z"}},{"type":"Public","name":"molssi_doc_theme","owner":"MolSSI","isFork":false,"description":"https://molssi.github.io/molssi_doc_theme/index.html","topicNames":[],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":1,"starsCount":0,"forksCount":3,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-10-30T16:54:12.868Z"}},{"type":"Public","name":"QCEngineRecords","owner":"MolSSI","isFork":false,"description":"A collection of input and output files for QCEngine parsers.","topicNames":[],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":1,"starsCount":6,"forksCount":7,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-10-24T22:56:32.179Z"}},{"type":"Public","name":"reference_handler","owner":"MolSSI","isFork":false,"description":"","topicNames":[],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":1,"starsCount":1,"forksCount":2,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-08-09T14:12:04.907Z"}},{"type":"Public","name":"ml_models_deploy","owner":"MolSSI","isFork":false,"description":"Machine Learning model deployment","topicNames":[],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":4,"issueCount":0,"starsCount":2,"forksCount":3,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-03-25T01:35:53.363Z"}},{"type":"Public","name":"zenopy","owner":"MolSSI","isFork":false,"description":"An open-source Python library for Zenodo REST API","topicNames":["data","datascience","zenodo","dataengineering","molssi-best-practices","molssi","chemai"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":3,"starsCount":5,"forksCount":1,"license":"GNU Lesser General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-02-25T16:54:05.504Z"}},{"type":"Public","name":"QCSchema","owner":"MolSSI","isFork":false,"description":"A Schema for Quantum Chemistry","topicNames":["schema","quantum-chemistry"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":12,"issueCount":22,"starsCount":93,"forksCount":36,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-11-30T14:41:12.669Z"}},{"type":"Public","name":"QCFractalCompute","owner":"MolSSI","isFork":false,"description":"QCArchive/QCFractal distributed compute workers","topicNames":[],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":1,"forksCount":0,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-08-13T14:32:02.504Z"}},{"type":"Public","name":"qikpropservice","owner":"MolSSI","isFork":false,"description":"","topicNames":[],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":4,"starsCount":1,"forksCount":0,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-03-10T18:25:09.071Z"}},{"type":"Public","name":"mmelemental","owner":"MolSSI","isFork":false,"description":"Python implementation of the MMSchema specification. Provides fundamental models for molecular mechanics.","topicNames":["molecular-dynamics","standards","interoperability","mmschema","python","molecular-mechanics"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":2,"starsCount":10,"forksCount":3,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-01-06T21:08:08.683Z"}},{"type":"Public","name":"mmic_autodock_vina","owner":"MolSSI","isFork":false,"description":"Tactic MMIC for molecular docking using AutoDock Vina ","topicNames":["standards","interoperability","docking","mmic","mmschema","python","autodock-vina","molssi"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":4,"forksCount":3,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-01-06T20:09:23.584Z"}},{"type":"Public","name":"mmic_docking","owner":"MolSSI","isFork":false,"description":"Strategy MMIC for molecular docking","topicNames":["standards","interoperability","mmic","mmschema","protein","drug","docking","receptor","ligand","molssi"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":1,"starsCount":7,"forksCount":1,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-01-03T17:56:48.327Z"}},{"type":"Public","name":"mmic_translator","owner":"MolSSI","isFork":false,"description":"Strategy MMIC translator for MMSchema","topicNames":["schema","conversion","standards","interoperability","molecular-mechanics","mmic","mmschema"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":0,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-01-03T17:54:19.095Z"}},{"type":"Public","name":"mmic_mda","owner":"MolSSI","isFork":false,"description":"Tactic MMIC translator for MDAnalysis/MMSchema","topicNames":["molecular-dynamics","standards","interoperability","mdanalysis","molecular-mechanics","mmschema","mmelemental"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":2,"starsCount":0,"forksCount":2,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-01-03T17:53:44.188Z"}},{"type":"Public","name":"mmic_cmd","owner":"MolSSI","isFork":false,"description":"Generic MMIC for command-line execution","topicNames":[],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":1,"issueCount":0,"starsCount":0,"forksCount":2,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-12-20T14:58:34.866Z"}},{"type":"Public","name":"mmic_parmed","owner":"MolSSI","isFork":false,"description":"Tactic MMIC translator for ParmEd/MMSchema","topicNames":["molecular-dynamics","standards","interoperability","molecular-mechanics","parmed","mmschema","mmelemental"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":4,"starsCount":1,"forksCount":2,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-12-06T19:44:57.271Z"}},{"type":"Public","name":"cmselemental","owner":"MolSSI","isFork":false,"description":"Basic models for the Computational Molecular Sciences (CMS)","topicNames":["python","yaml","serialization","json"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":1,"forksCount":2,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-12-01T16:07:27.973Z"}},{"type":"Public","name":"mmic_optim","owner":"MolSSI","isFork":false,"description":"Strategy MMIC for energy optimization","topicNames":["optimization","standards","interoperability","molecular-mechanics","mmic","energy-minimization"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":1,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-11-08T10:22:18.811Z"}},{"type":"Public","name":"mmic_openff","owner":"MolSSI","isFork":false,"description":"Tactic MMIC translator for OpenFF/MMSchema","topicNames":["standards","interoperability","molecular-mechanics","smirnoff-force-field","forcefield-parameterization","openforcefield","mmic","mmschema"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":2,"starsCount":1,"forksCount":0,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-10-05T20:33:36.934Z"}},{"type":"Public","name":"mmschema","owner":"MolSSI","isFork":false,"description":"A specification for particle & molecular mechanics ","topicNames":["standards","interoperability","hdf5-format","molecular-mechanics","hdf5-file-schema","json-schema"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":1,"forksCount":0,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-10-05T13:13:19.061Z"}},{"type":"Public","name":"mmic_cg","owner":"MolSSI","isFork":false,"description":"Strategy MMIC for coarse-graining","topicNames":[],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":1,"issueCount":0,"starsCount":0,"forksCount":2,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-10-04T18:33:02.877Z"}},{"type":"Public","name":"mmic","owner":"MolSSI","isFork":false,"description":"Molecular Mechanics Interoperable Components","topicNames":["pipelines","standards","interoperability","workflows","molecular-mechanics"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":3,"forksCount":2,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-10-01T20:38:26.521Z"}},{"type":"Public","name":"mmic_optim_gmx","owner":"MolSSI","isFork":false,"description":"Tactic MMIC for energy optimization using gmx","topicNames":["optimization","interoperability","gromacs","molecular-mechanics","energy-minimization","mmic","mmic-optim","python","gmx"],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":2,"forksCount":2,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-10-01T03:40:37.256Z"}},{"type":"Public","name":"mmic_qcschema","owner":"MolSSI","isFork":false,"description":"Tactic MMIC translator for QCSchema/MMSchema ","topicNames":["quantum-mechanics","molecular-dynamics","standards","interoperability","quantum-chemistry","converters","molecular-mechanics","mmschema","mmelemental","qcschema"],"topicsNotShown":1,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":1,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-09-21T21:07:34.539Z"}},{"type":"Public","name":"mm_data","owner":"MolSSI","isFork":false,"description":"","topicNames":[],"topicsNotShown":0,"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":1,"license":"BSD 3-Clause \"New\" or \"Revised\" License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-09-21T20:58:57.257Z"}}],"repositoryCount":37,"userInfo":null,"searchable":true,"definitions":[],"typeFilters":[{"id":"all","text":"All"},{"id":"public","text":"Public"},{"id":"source","text":"Sources"},{"id":"fork","text":"Forks"},{"id":"archived","text":"Archived"},{"id":"mirror","text":"Mirrors"},{"id":"template","text":"Templates"}],"compactMode":false},"title":"Repositories"}