{"id":22418885,"url":"https://github.com/radi0sus/orca_ir","last_synced_at":"2025-07-21T15:02:42.072Z","repository":{"id":131186660,"uuid":"401048452","full_name":"radi0sus/orca_ir","owner":"radi0sus","description":"Plots IR spectra from from ORCA output files","archived":false,"fork":false,"pushed_at":"2024-10-02T10:03:43.000Z","size":4131,"stargazers_count":17,"open_issues_count":0,"forks_count":4,"subscribers_count":3,"default_branch":"main","last_synced_at":"2025-04-07T14:51:25.439Z","etag":null,"topics":["computational-chemistry","convolution","dft","gaussian","interactive","ir","ir-spectra","jupyter","jupyter-notebook","matplotlib","orca","orca-quantum-chemistry","plot","python","python3","quantum-chemistry","spectra","spectrum","stick-spectra"],"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}},"created_at":"2021-08-29T13:27:35.000Z","updated_at":"2025-03-31T19:05:59.000Z","dependencies_parsed_at":"2023-04-11T01:31:57.189Z","dependency_job_id":null,"html_url":"https://github.com/radi0sus/orca_ir","commit_stats":{"total_commits":66,"total_committers":1,"mean_commits":66.0,"dds":0.0,"last_synced_commit":"78956db452dd4a3db948f436c36ad8b2b9e21140"},"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/radi0sus/orca_ir","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_ir","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_ir/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_ir/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_ir/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/radi0sus","download_url":"https://codeload.github.com/radi0sus/orca_ir/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_ir/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":266324297,"owners_count":23911226,"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","status":"online","status_checked_at":"2025-07-21T11:47:31.412Z","response_time":64,"last_error":null,"robots_txt_status":null,"robots_txt_updated_at":null,"robots_txt_url":"https://github.com/robots.txt","online":true,"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":["computational-chemistry","convolution","dft","gaussian","interactive","ir","ir-spectra","jupyter","jupyter-notebook","matplotlib","orca","orca-quantum-chemistry","plot","python","python3","quantum-chemistry","spectra","spectrum","stick-spectra"],"created_at":"2024-12-05T16:13:14.920Z","updated_at":"2025-07-21T15:02:42.029Z","avatar_url":"https://github.com/radi0sus.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# orca-ir\nA Python 3 script for (hassle-free) plotting of IR spectra from [ORCA](https://orcaforum.kofo.mpg.de) output files with \npeak dectection and annotation.\nIt combines the stick spectrum with the convoluted spectrum (gaussian line shape). \nThe full spectrum or parts of the spectrum (via matplotlib window) can be plotted.\n\nPlease also have a look at the interactive [Jupyter Notebook edition](https://github.com/radi0sus/orca_ir/blob/main/orca-ir.ipynb). \nIt offers almost the same 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 `ir_data = imp_data('my_orca_calc_with_ir_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 `re` \n `numpy` \n `matplotlib`\n `scipy`  \n \n## Quick start\n Start the script with:\n```console\npython3 orca-ir.py filename\n```\nit will save the plot as PNG bitmap:\n`filename-ir.png`\n\n## Command-line options\n- `filename` , required: filename\n- `-w`  `N` , optional: line width (in cm\u003csup\u003e-1\u003c/sup\u003e) of the gaussian (default is  `N = 15`)\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\n## Script options\nThere are numerous ways to configure the spectrum in the script:\nCheck `# plot config section - configure here` in the script. \nHere, you can configure an absorption or transmittance plot for example.\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 spectrum always starts at zero and ends at the maximum wave number. \nIf you need only a part of the spectrum, you can start the script with:\n```console\npython3 orca-ir.py filename -s\n```\nand use the matplotlib window to zoom to an area of interest and save it.\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. \n\n## Examples:\n![show](/examples/show-use4.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_ir","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fradi0sus%2Forca_ir","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fradi0sus%2Forca_ir/lists"}