{"id":27624310,"url":"https://github.com/nsakan972/upf_routines","last_synced_at":"2026-07-02T05:32:18.477Z","repository":{"id":288616837,"uuid":"968538519","full_name":"nsakan972/UPF_routines","owner":"nsakan972","description":"Routines for parsing Quantuum espresso Unified Pseudopotential Format perfected with help of codeium.","archived":false,"fork":false,"pushed_at":"2025-04-18T14:47:32.000Z","size":5895,"stargazers_count":0,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"main","last_synced_at":"2025-04-19T04:16:28.382Z","etag":null,"topics":["computational-physics","cpp","physics","pseudopotential","quantum-espresso","scientific-computing"],"latest_commit_sha":null,"homepage":"","language":"C++","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/nsakan972.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":"2025-04-18T09:05:02.000Z","updated_at":"2025-04-18T14:47:35.000Z","dependencies_parsed_at":"2025-04-19T04:26:41.385Z","dependency_job_id":null,"html_url":"https://github.com/nsakan972/UPF_routines","commit_stats":null,"previous_names":["nsakan972/upf_routines"],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/nsakan972%2FUPF_routines","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/nsakan972%2FUPF_routines/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/nsakan972%2FUPF_routines/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/nsakan972%2FUPF_routines/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/nsakan972","download_url":"https://codeload.github.com/nsakan972/UPF_routines/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":250424527,"owners_count":21428384,"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","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":["computational-physics","cpp","physics","pseudopotential","quantum-espresso","scientific-computing"],"created_at":"2025-04-23T11:28:54.819Z","updated_at":"2026-07-02T05:32:18.468Z","avatar_url":"https://github.com/nsakan972.png","language":"C++","funding_links":[],"categories":[],"sub_categories":[],"readme":"# UPF Routines\n\nA C++ code for reading and analyzing Universal Pseudopotential File (UPF) data from Quantum ESPRESSO. This tool provides functionality to read UPF files, calculate various potentials, and generate publication-ready plots using Gnuplot.\n\n## Features\n\n- Read UPF files using pugiXML\n- Calculate total potentials from local potentials and projectors\n- Export data in a format suitable for plotting\n- Generate Gnuplot scripts for visualization\n- Support for multiple output formats (X11, PostScript color/mono)\n\n## Dependencies\n\n- C++17 or later\n- CMake 3.10 or later\n- pugiXML\n- Gnuplot (for visualization)\n\n## Building\n\n```bash\nmkdir build\ncd build\ncmake ..\nmake\n```\n\n## Usage\n\n1. Place your executable where UPF files are like ina the `/UPF_data/nc-sr-05_pbe_standard_upf/` directory\n2. Run the executable:\n   ```bash\n   ./Optical_properties UPF_file_1 UPF_file_2 ...\n   ```\n3. The program will generate:\n   - Data files (.dat) containing potential values\n   - Gnuplot scripts (.gp) for visualization\n   - PostScript output files when running the scripts\n\n## Output Files\n\n- `element_local_potential.dat`: Local potential data\n- `element_nonlocal_potentials.dat`: Non-local potentials\n- `element_projectors.dat`: Projector functions\n- `element_total_potentials.dat`: Total potentials\n- Corresponding `.gp` files for plotting\n\n## License\n\nThis project is licensed under the MIT License - see the LICENSE file for details.\n\n## Contributing\n\nContributions are welcome! Please feel free to submit a Pull Request.\n\n## Authors\n\n- Original implementation by [Nenad Sakan](https://github.com/nsakan)\n\n## Acknowledgments\n\n- Quantum ESPRESSO team for the UPF format specification\n- pugiXML developers for the XML parsing library","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fnsakan972%2Fupf_routines","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fnsakan972%2Fupf_routines","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fnsakan972%2Fupf_routines/lists"}