{"id":22418886,"url":"https://github.com/radi0sus/orca_uv","last_synced_at":"2025-10-04T18:34:08.083Z","repository":{"id":131186678,"uuid":"402985411","full_name":"radi0sus/orca_uv","owner":"radi0sus","description":"Plots absorption spectra from from ORCA output files","archived":false,"fork":false,"pushed_at":"2024-10-02T13:02:29.000Z","size":1573,"stargazers_count":18,"open_issues_count":0,"forks_count":7,"subscribers_count":2,"default_branch":"main","last_synced_at":"2025-04-07T14:51:27.639Z","etag":null,"topics":["computational-chemistry","convolution","dft","gaussian","jupyter","jupyter-notebook","matplotlib","orca","orca-quantum-chemistry","plot","python","python3","quantum-chemistry","spectra","spectrum","stick-spectrum","td-dft","uv-vis","uvvis"],"latest_commit_sha":null,"homepage":"","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"bsd-3-clause","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/radi0sus.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":"2021-09-04T06:45:46.000Z","updated_at":"2025-03-31T14:04:02.000Z","dependencies_parsed_at":"2023-04-11T01:31:38.244Z","dependency_job_id":"612cbe35-f490-44f1-8349-1c90e4b1f2d0","html_url":"https://github.com/radi0sus/orca_uv","commit_stats":{"total_commits":40,"total_committers":1,"mean_commits":40.0,"dds":0.0,"last_synced_commit":"8dbdfd6629a57a6153c603342d2190b4ce3d08a1"},"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/radi0sus/orca_uv","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_uv","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_uv/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_uv/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_uv/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/radi0sus","download_url":"https://codeload.github.com/radi0sus/orca_uv/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_uv/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":261232844,"owners_count":23128169,"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-chemistry","convolution","dft","gaussian","jupyter","jupyter-notebook","matplotlib","orca","orca-quantum-chemistry","plot","python","python3","quantum-chemistry","spectra","spectrum","stick-spectrum","td-dft","uv-vis","uvvis"],"created_at":"2024-12-05T16:13:15.222Z","updated_at":"2025-10-04T18:34:07.982Z","avatar_url":"https://github.com/radi0sus.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# orca-uv\nA Python 3 script for (hassle-free) plotting of absorption spectra from [ORCA](https://orcaforum.kofo.mpg.de) \noutput files with peak dectection and annotation.\nIt combines the stick spectrum with the convoluted spectrum (gaussian line shape).\nThe script supports energy (wave number, cm\u003csup\u003e-1\u003c/sup\u003e) and wavelength (λ, nm) plots.\nThe full spectrum or parts of the spectrum can be plotted.\n\nPlease also have a look at the interactive [Jupyter Notebook edition](https://github.com/radi0sus/orca_uv/blob/main/orca-uv.ipynb). \nIt offers a sligthly reduced functionality without the need to maintain a local Python installation.\nPlease upload an `orca.out` file to the same directory and adjust the code to `abs_data = imp_data('my_orca_calc_with_abs_data.out')`.    \nNote: The interactive Matplotlib window does not work very well with *colab*. Replace `%matplotlib widget` with `%matplotlib inline` \nfor a better performance. However, this change removes the ability to select a specific region and save the spectrum bitmap.\n\n\u003cimg src='examples\\jn1.png' alt='Jupyter Notebook' width=500 align='center'\u003e   \n\n## External modules\n `numpy` \n `scipy`\n `matplotlib`\n \n## Quick start\n Start the script with:\n```console\npython3 orca-uv.py filename\n```\nit will save the plot as PNG bitmap:\n`filename-abs.png`\n\n## Command-line options\n- `filename` , required: filename\n- `-s` , optional: shows the `matplotlib` window\n- `-n` , optional: do not save the spectrum\n- `-e` , optional: export the line spectrum in a csv-like fashion; filename of the export is input filename + \"-mod.dat\"\n- `-pwn` , optional: plot the wave number (energy, cm\u003csup\u003e-1\u003c/sup\u003e) spectrum\n- `-wnm` `N` , optional: line width of the gaussian for the nm scale (default is `N = 20`)\n- `-wwn` `N` , optional: line width of the gaussian for the cm\u003csup\u003e-1\u003c/sup\u003e scale (default is `N = 1000`)\n- `-x0`  `N` , optional: start spectrum at N nm or N cm\u003csup\u003e-1\u003c/sup\u003e (`x0 =\u003e 0`)\n- `-x1`  `N` , optional: end spectrum at N nm or N cm\u003csup\u003e-1\u003c/sup\u003e (`x1 =\u003e 0`)\n\n## Script options\nThere are numerous ways to configure the spectrum in the script:\nCheck `# plot config section - configure here` in the script. \nYou can even configure the script to plot of the single gaussian functions.\n\nThe delimiter for the line spectrum export can be changed by changing the value of `export_delim =`.\n\n## Code options\nColors, line thickness, line styles, level of peak detection and \nmore can be changed in the code directly.\n\n## Remarks\nThe PNG file will be replaced everytime you start the script with the same output file. \nIf you want to keep the file, you have to rename it. \nThe data are taken from the section \"ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS\".\n\n## Examples:\n![show](/examples/show-use3.gif)\n![Example 1](/examples/example1.png)\n![Example 2](/examples/example2.png)\n![Example 3](/examples/example3.png)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fradi0sus%2Forca_uv","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fradi0sus%2Forca_uv","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fradi0sus%2Forca_uv/lists"}