{"id":18157089,"url":"https://github.com/radi0sus/orca_st-go","last_synced_at":"2026-04-15T06:32:50.039Z","repository":{"id":260611976,"uuid":"881834586","full_name":"radi0sus/orca_st-go","owner":"radi0sus","description":"Easily transfer selected states from ORCA output files into tables (Go Edition)","archived":false,"fork":false,"pushed_at":"2024-11-01T11:02:39.000Z","size":13,"stargazers_count":0,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"main","last_synced_at":"2025-02-13T07:41:31.607Z","etag":null,"topics":["computational-chemistry","dft","go","golang","markdown","orca","orca-quantum-chemistry","quantum-chemistry","spectrum","tables","td-dft","uv-vis","uvvis"],"latest_commit_sha":null,"homepage":"","language":"Go","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}},"created_at":"2024-11-01T10:40:22.000Z","updated_at":"2024-11-01T11:03:10.000Z","dependencies_parsed_at":"2024-11-01T11:27:50.702Z","dependency_job_id":"39812133-bb45-44d8-a084-7a11c30321cc","html_url":"https://github.com/radi0sus/orca_st-go","commit_stats":null,"previous_names":["radi0sus/orca_st-go"],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_st-go","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_st-go/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_st-go/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/radi0sus%2Forca_st-go/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/radi0sus","download_url":"https://codeload.github.com/radi0sus/orca_st-go/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":247583691,"owners_count":20962066,"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","dft","go","golang","markdown","orca","orca-quantum-chemistry","quantum-chemistry","spectrum","tables","td-dft","uv-vis","uvvis"],"created_at":"2024-11-02T06:05:20.282Z","updated_at":"2026-04-15T06:32:45.013Z","avatar_url":"https://github.com/radi0sus.png","language":"Go","funding_links":[],"categories":[],"sub_categories":[],"readme":"# orca-st (Go Edition)\n(Hassle-free) extraction of state informations from [ORCA](https://orcaforum.kofo.mpg.de) \noutput files. Threshold based printing is possible.\n\nDon't like Go? Try the [Python Edition](https://github.com/radi0sus/orca_st)!\n\n## Quick start\n Start the script with:\n```console\ngo run orca-st.go -f filename\n```\nor build an executable first with:\n```console\ngo build orca-st.go\n```\nand start with:\n```console\norca-st(.exe) -f filename\n```\nit will show the table in the console. The table will probably exceed the size of\nyour console window and the table might therefore look unfamiliar.\n\nStart the script with:\n```console\ngo run orca-st.go -f filename \u003e filename.md\n```\nor\n```console\norca-st(.exe) -f filename \u003e filename.md\n```\nit will save the table in markdown format.\n\nConvert markdown to docx (install [PANDOC](https://pandoc.org) first):\n```console\npandoc filename.md -o filename.docx\n```\nThis will convert the markdown file to a docx file. Open it with your favorite\nword processor. Convert the file to even more formats such as HTML, PDF or TeX with PANDOC.\n\n## Command-line options\n- `-f filename`, required: filename\n- `-t` `N`, optional: set a threshold in %. Transitions below the threshold value will not be printed (default is `N = 0`)\n- `-nto`, optional: process all or selected states for natural transition orbitals (NTO)\n- `-tr`, optional: show 'Transition' in case of ORCA 6 output files\n\n## Code options\nYou can change the table header in the script (take care of the row size if necessary). \n\n## Remarks\n- The data are taken from the section \"ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS\".\n- Only tested with \"normal\" outputs (including NTO) from TD-DFT calculations.\n- Selected transitions that are below the threshold will not be printed in the table. This may result in empty cells.\n- If NTO transitions are present int the output file and NTO transitions should be printed, use the `-nto` keyword. \nOtherwise, do not use the `-nto` keyword.\n- The script used two unicode characters, namely \"⁻¹\". Please have a look at the script if you experience any issues. The easiest\nsolution is to replace \"⁻¹\" with the ascii characters \"-1\".\n\n## Examples\nSee the [Python edition](https://github.com/radi0sus/orca_st).\nDifferences:\nTo open a file use `-f filename`.\nThe `-s` option is not available in the Go edition.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fradi0sus%2Forca_st-go","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fradi0sus%2Forca_st-go","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fradi0sus%2Forca_st-go/lists"}