{"id":49061573,"url":"https://github.com/ts-quantum/orbvista","last_synced_at":"2026-05-02T17:00:55.579Z","repository":{"id":349174802,"uuid":"1201337559","full_name":"ts-quantum/OrbVista","owner":"ts-quantum","description":"OrbVista is a comprehensive Python-based graphical suite for the advanced visualization and analysis of Molecular Orbitals, ESP Mapping, and Spin Density. Designed for researchers, it bridges the gap between raw computational data (Molden/FCHK) and high-end cinematic rendering (POV-Ray/Blender).","archived":false,"fork":false,"pushed_at":"2026-05-01T15:57:25.000Z","size":34821,"stargazers_count":0,"open_issues_count":0,"forks_count":0,"subscribers_count":0,"default_branch":"main","last_synced_at":"2026-05-01T17:31:48.209Z","etag":null,"topics":["blender","computational-chemistry","molecular-orbitals","nwchem","orca","povray","psi4","visualization"],"latest_commit_sha":null,"homepage":"","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/ts-quantum.png","metadata":{"files":{"readme":"readme.txt","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,"notice":null,"maintainers":null,"copyright":null,"agents":null,"dco":null,"cla":null}},"created_at":"2026-04-04T14:43:16.000Z","updated_at":"2026-05-01T15:57:31.000Z","dependencies_parsed_at":null,"dependency_job_id":"45b5a2da-ac7f-4f42-ba8c-da670afb76d7","html_url":"https://github.com/ts-quantum/OrbVista","commit_stats":null,"previous_names":["ts-quantum/orbvista"],"tags_count":2,"template":false,"template_full_name":null,"purl":"pkg:github/ts-quantum/OrbVista","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ts-quantum%2FOrbVista","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ts-quantum%2FOrbVista/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ts-quantum%2FOrbVista/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ts-quantum%2FOrbVista/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/ts-quantum","download_url":"https://codeload.github.com/ts-quantum/OrbVista/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ts-quantum%2FOrbVista/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":32542201,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-05-02T12:25:33.646Z","status":"ssl_error","status_checked_at":"2026-05-02T12:24:51.733Z","response_time":132,"last_error":"SSL_read: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"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":["blender","computational-chemistry","molecular-orbitals","nwchem","orca","povray","psi4","visualization"],"created_at":"2026-04-20T02:39:01.879Z","updated_at":"2026-05-02T17:00:55.566Z","avatar_url":"https://github.com/ts-quantum.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# OrbVista\n\n\n**OrbVista** is an advanced graphical suite for the interactive visualization and \nvolumetric analysis of Molecular Orbitals (MO), Electrostatic Potentials (ESP), \nand Spin Densities. It serves as the visual bridge between computational chemistry \nresults and publication-quality rendering.\n\n## Key Features\n- **Wide Format Support**: Load and visualize data from `.cube`, `.molden`, \n  and `.fchk` files (with automatic Bohr-to-Angstrom conversion).\n- **Dynamic Property Mapping**: Project ESP or Spin Density onto electron density \n  isosurfaces with customizable colormaps and automatic v-min/v-max scaling.\n- **Interactive UI**: \n  - Manage multiple files in a synchronized session supporting also open-shell systems.\n  - Customize lobe colors and background settings via intuitive context menus.\n  - Dedicated **Grid Settings** for on-the-fly volumetric calculations.\n- **High-End Export**: \n  - **POV-Ray**: Generates detailed `.inc` files for ray-traced imagery \n    (including embedded scalebar logic).\n  - **Blender**: Exports .glb scenes along with separate colorbar objects for mapping.\n  - **Analysis**: Save calculated grids back to `.cube` format (including synchronized \n    `.xyz` for ChimeraX).\n\n## Interface Overview\n- **File List**: Manage your computational results. Double-click to remove, \n  single-click to focus.\n- **Orbital Tabs**: Browse Alpha and Beta orbitals directly from Molden/FCHK outputs.\n- **Property Controls**: Real-time adjustment of opacity, isolevels, and $v_{max}/v_{min}$ \n  scaling for mapping.\n- **Grid Settings**: Fine-tune your calculation resolution ($n_x, n_y, n_z$) and \n  spatial padding.\n\n## Workflow \u0026 Integration\n\n### From QC to Visualization\n1. **Load**: Import your `molden` or `fchk` file via `App -\u003e Load`.\n2. **Calculate**: Select the desired property (e.g., `Draw -\u003e ESP molden`).\n3. **Analyze**: Adjust the isosurface and colormap (e.g., `turbo`, `hsv`, `coolwarm`).\n4. **Export**: Use `Export -\u003e POV-Ray` or Èxport -\u003e Blender' for professional rendering \nor `Export -\u003e MO Cube` for further analysis.\n\n## Project Structure\n\n```text\n.\n├── main.py               # Main application entry point\n├── requirements.txt      # Project dependencies\n├── README.md             # Documentation\n├── /examples             # examples\n    ├── ex1               # orca example\n    ├── ex2               # NWChem example\n    ├── ex3               # Psi-4 example\n├── /modules              # Core logic and UI components\n│   ├── draw.py           # functions required for plotting\n│   ├── export.py         # export routines\n│   ├── gui_ui.py         # main GUI python file\n│   ├── gui.ui            # main GUI raw ui file\n│   ├── grid.ui           # grid settings window ui file\n│   └── manual.html       # manual for help menu\n├── /screenshots          # \n    ├── ...               # screenshots\n\n## Examples \u0026 Tutorials\n\nEx1: Benzoic acid (B3LYP/6-31G)\nORCA:\nF. Neese, \"Software update: the ORCA program system — Version 6.0\", Wiley Interdiscip. Rev.: Comput. Mol. Sci., \n15, e70019 (2025). doi: 10.1002/wcms.70019.\n\nEx2: Methylamine (B3LYP/6-31G)\nNWChem:\nE. Aprà, D. Mejía-Rodríguez, et al., \"NWChem: Recent and Ongoing Developments\", J. Chem. Theory Comput., \n19, 7077–7096 (2023). doi: 10.1021/acs.jctc.3c00421. \n\nEx3: Allyl radical (UHF/cc-pVDZ)\nPSI-4:\nD. G. A. Smith, L. A. Burns, et al., \"Psi4 1.4: Open-source software for high-throughput quantum chemistry\", \nJ. Chem. Phys., 152, 184108 (2020). doi: 10.1063/5.0006002.\n\n# Rendering Software:\nBlender Foundation (2026). Blender (Version 5.1): Cycles Rendering Engine [Computer software]. Retrieved from blender.org\nPOV-Ray Team (2013). Persistence of Vision Raytracer (Version 3.7) [Computer software]. GNU Affero General Public License. Retrieved from povray.org\n\n## Installation\n\n1. Clone the repository\n    git clone https://github.com\n    cd MolVista\n\n2. Install dependencies (using a VENV is recommended)\n    pip install -r requirements.txt\n\n3. Requirements\n    - Python 3.x\n    - PySide6, or compatible Qt wrapper\n    - Matplotlib, NumPy, SciPy\n    - PySCF (for on-the-fly grid generation from Molden/FCHK)\n    - Scikit-Image (Marching Cubes algorithm)\n    - ...\n\n## Usage\n\n    python3 main.py\n\nNote: Precompiled executable is available for macOS, for Linux arm64, and Linux x64 see 'MolSuite'\n\n## License\n\nThis project is licensed under the MIT License - see the [LICENSE](LICENSE) file \nfor details.\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fts-quantum%2Forbvista","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fts-quantum%2Forbvista","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fts-quantum%2Forbvista/lists"}