{"payload":{"pageCount":2,"repositories":[{"type":"Public","name":"iodata","owner":"theochem","isFork":false,"description":"Python library for reading, writing, and converting computational chemistry file formats and generating input files.","allTopics":["json-schema","molecular-dynamics","computational-biology","computational-chemistry","molecular-simulation","computational-physics","molecular-dynamics-simulation","file-converter","quantum-chemistry","file-conversion","quantum-chemistry-programs","data-parsing","molecular-mechanics","input-output","file-format-converter","file-formats","theoretical-chemistry","file-format-library","quantum-chemistry-packages","molecular-electronic-structure"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":3,"issueCount":28,"starsCount":123,"forksCount":45,"license":"GNU Lesser General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-06-19T16:06:45.023Z"}},{"type":"Public","name":".github","owner":"theochem","isFork":false,"description":"Guidelines for various activities and initiative with QC-Devs","allTopics":[],"primaryLanguage":null,"pullRequestCount":1,"issueCount":1,"starsCount":7,"forksCount":0,"license":"Creative Commons Attribution Share Alike 4.0 International","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-06-19T10:03:17.472Z"}},{"type":"Public","name":"Selector","owner":"theochem","isFork":false,"description":"Methods for selecting diverse (molecular) database.","allTopics":["variable-selection","chemical-diversity","compound-selection","maximum-diversity-molecule","maximum-dissimilarity-search","compound-acquisition","chemical-library-design"],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":6,"issueCount":18,"starsCount":22,"forksCount":20,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-06-18T21:18:46.311Z"}},{"type":"Public","name":"cuGBasis","owner":"theochem","isFork":false,"description":"High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.","allTopics":["python","gpu","quantum","cuda","quantum-chemistry","electron-density","conceptual-dft","atoms-in-molecules"],"primaryLanguage":{"name":"Cuda","color":"#3A4E3A"},"pullRequestCount":0,"issueCount":0,"starsCount":1,"forksCount":2,"license":"GNU Lesser General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-06-18T16:59:35.951Z"}},{"type":"Public","name":"denspart","owner":"theochem","isFork":false,"description":"Atoms-in-molecules density partitioning schemes based on stockholder recipe","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":5,"starsCount":16,"forksCount":10,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-06-18T07:32:44.493Z"}},{"type":"Public","name":"ModelHamiltonian","owner":"theochem","isFork":false,"description":"Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.","allTopics":["quantum-chemistry","ising-model","heisenberg-model","hubbard-model","huckel-method","model-hamiltonians","pariser-parr-pople-model","electronegativity-equalization","fcidump","richardson-gaudin-model","tju-model","extended-hubbard","lattice-model","chatgpt"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":4,"issueCount":5,"starsCount":24,"forksCount":16,"license":"GNU Lesser General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-06-15T19:10:51.092Z"}},{"type":"Public","name":"AtomDBdata","owner":"theochem","isFork":false,"description":"Data for AtomDB","allTopics":[],"primaryLanguage":null,"pullRequestCount":0,"issueCount":2,"starsCount":2,"forksCount":2,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-06-14T18:48:05.772Z"}},{"type":"Public","name":"PyCI","owner":"theochem","isFork":false,"description":"A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.","allTopics":[],"primaryLanguage":{"name":"C++","color":"#f34b7d"},"pullRequestCount":8,"issueCount":19,"starsCount":13,"forksCount":9,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-06-12T17:33:01.319Z"}},{"type":"Public","name":"NICE.jl","owner":"theochem","isFork":false,"description":"","allTopics":[],"primaryLanguage":{"name":"Julia","color":"#a270ba"},"pullRequestCount":1,"issueCount":2,"starsCount":2,"forksCount":4,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-05-31T13:19:20.090Z"}},{"type":"Public","name":"gbasis","owner":"theochem","isFork":false,"description":"Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.","allTopics":[],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":9,"issueCount":17,"starsCount":34,"forksCount":22,"license":"GNU Lesser General Public License v3.0","participation":[0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,5,7,1,1,4,7,0,0,3,3,0,3,59,2,1,0,0,0,0,0,0,0,0,3,0,2,1,8,3,0,0,4,0,0,0],"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-05-25T18:01:50.528Z"}},{"type":"Public","name":"grid","owner":"theochem","isFork":false,"description":"Python library for numerical integration, interpolation, and differentiation on (molecular) grids.","allTopics":["integration","interpolation","computational-chemistry","quantum-chemistry","quadrature","cubature","quantum-chemistry-packages","python"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":7,"issueCount":14,"starsCount":42,"forksCount":16,"license":"GNU Lesser General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-05-24T04:37:25.812Z"}},{"type":"Public","name":"chemtools","owner":"theochem","isFork":false,"description":"A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.","allTopics":["conceptual-dft","population-analysis","atoms-in-molecules","molecular-orbital-theory","density-matrices","kinetic-energy-density"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":5,"issueCount":3,"starsCount":47,"forksCount":22,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-05-23T18:54:46.703Z"}},{"type":"Public","name":"horton3","owner":"theochem","isFork":false,"description":"HORTON 3 is conceived a set of workflows that bring together independent modules (e.g., IOData, Grid, and GBasis), providing a flexible architecture with a rich set of utilities and customizable features for quantum chemistry, thereby extending the functionality that was previously available in HORTON 2.x","allTopics":[],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":0,"issueCount":2,"starsCount":4,"forksCount":2,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-05-22T21:06:14.077Z"}},{"type":"Public","name":"AtomDB","owner":"theochem","isFork":false,"description":"An Extended Periodic Table of Neutral and Charged Atomic Species","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":1,"issueCount":10,"starsCount":14,"forksCount":12,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-05-15T04:44:41.983Z"}},{"type":"Public","name":"tinydft","owner":"theochem","isFork":false,"description":"A minimalistic atomic Density Functional Theory (DFT) code","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":1,"issueCount":1,"starsCount":114,"forksCount":21,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-05-06T22:22:49.986Z"}},{"type":"Public","name":"matrix-permanent","owner":"theochem","isFork":false,"description":"Evaluates the permanent of a (possibly rectangular) matrix","allTopics":[],"primaryLanguage":{"name":"C++","color":"#f34b7d"},"pullRequestCount":1,"issueCount":3,"starsCount":4,"forksCount":2,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-05-06T22:22:21.419Z"}},{"type":"Public","name":"gopt","owner":"theochem","isFork":false,"description":"Python library for optimizing molecular structures and determining chemical reaction pathways. ","allTopics":["quantum-chemistry","chemical-reactions","geometry-optimization","reaction-path"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":6,"starsCount":11,"forksCount":2,"license":"GNU Lesser General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-05-03T16:23:51.697Z"}},{"type":"Public","name":"B3clf","owner":"theochem","isFork":false,"description":"Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.","allTopics":["bioinformatics","classification","drug-design","permeability","imbalanced-learning","molecular-modeling","imbalanced-classification","blood-brain-barrier","cns-drug"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":1,"issueCount":0,"starsCount":7,"forksCount":4,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-04-08T22:53:34.218Z"}},{"type":"Public","name":"horton","owner":"theochem","isFork":false,"description":"HORTON: Helpful Open-source Research TOol for N-fermion systems","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":5,"issueCount":32,"starsCount":92,"forksCount":40,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-03-09T21:28:31.288Z"}},{"type":"Public","name":"cgbasis","owner":"theochem","isFork":false,"description":"C++ library for Gaussian basis function evaluation & integrals","allTopics":[],"primaryLanguage":{"name":"C++","color":"#f34b7d"},"pullRequestCount":0,"issueCount":18,"starsCount":8,"forksCount":4,"license":"GNU Lesser General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-02-06T18:14:26.732Z"}},{"type":"Public","name":"cgrid","owner":"theochem","isFork":false,"description":"C++ version of horton (2.x) grid functionality","allTopics":[],"primaryLanguage":{"name":"C++","color":"#f34b7d"},"pullRequestCount":0,"issueCount":3,"starsCount":4,"forksCount":1,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-02-01T19:07:56.360Z"}},{"type":"Public","name":"resummation","owner":"theochem","isFork":false,"description":"","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":2,"forksCount":0,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-08-17T10:04:03.623Z"}},{"type":"Public template","name":"B3DB","owner":"theochem","isFork":false,"description":"A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.","allTopics":[],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":1,"issueCount":4,"starsCount":37,"forksCount":23,"license":"Creative Commons Zero v1.0 Universal","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-07-18T17:33:49.339Z"}},{"type":"Public","name":"BFit","owner":"theochem","isFork":false,"description":"Fit a convex sum of positive basis functions to any probability distribution","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":3,"issueCount":1,"starsCount":6,"forksCount":3,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-07-13T13:10:14.981Z"}},{"type":"Public","name":"roberto","owner":"theochem","isFork":false,"description":"Collection of configurable development workflows","allTopics":["python","cpp","continuous-integration","quality-assurance","workflow-automation"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":2,"starsCount":5,"forksCount":2,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-05-08T12:59:23.882Z"}},{"type":"Public","name":"procrustes","owner":"theochem","isFork":false,"description":"Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.","allTopics":["optimization","gpa","procrustes","optimization-algorithms","quadratic-assignment-problem","matrix-transformations","generalized-procrustes-analysis","procrustes-analysis","orthogonal-procrustes-problem","symmetric-procrustes-problem","rotational-procrustes-problem","generalized-procrustes-problem","permutation-procrustes-problem","softassign-method","molecular-alignment","chemical-structure-similarity"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":3,"issueCount":17,"starsCount":104,"forksCount":20,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-01-03T02:53:39.057Z"}},{"type":"Public","name":"fanpy","owner":"theochem","isFork":false,"description":"Projectively-optimized geminal and \"fancyCI\" wavefunctions","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":3,"issueCount":16,"starsCount":16,"forksCount":2,"license":"Other","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-08-18T18:42:32.142Z"}},{"type":"Public","name":"cardboardlint","owner":"theochem","isFork":false,"description":"Cheap lint solution for PRs","allTopics":["cplusplus","linting","continuous-integration","python3","pycodestyle","cppcheck","pylint","pydocstyle"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":1,"issueCount":4,"starsCount":2,"forksCount":7,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-03-25T11:09:13.798Z"}},{"type":"Public","name":"derivcheck","owner":"theochem","isFork":false,"description":"Derivcheck provides a robust and very sensitive checker of analytic partial derivates","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":6,"forksCount":1,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-01-17T16:33:57.557Z"}},{"type":"Public","name":"cellcutoff","owner":"theochem","isFork":false,"description":"Library for periodic boundary conditions and real-space cutoff calculations","allTopics":[],"primaryLanguage":{"name":"C++","color":"#f34b7d"},"pullRequestCount":0,"issueCount":2,"starsCount":1,"forksCount":2,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2019-05-07T18:47:45.017Z"}}],"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":"template","text":"Templates"}],"compactMode":false},"title":"Repositories"}