{"id":25457852,"url":"https://github.com/sinagilassi/gaussparse","last_synced_at":"2026-01-28T15:31:35.026Z","repository":{"id":248022619,"uuid":"787130325","full_name":"sinagilassi/GaussParse","owner":"sinagilassi","description":"Parse Gaussian Output Files","archived":false,"fork":false,"pushed_at":"2025-09-13T01:38:09.000Z","size":13996,"stargazers_count":1,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"main","last_synced_at":"2025-09-13T03:25:00.646Z","etag":null,"topics":["chemistry","computational-chemistry","dft","energy-reaction-profile","gaussian-software","irc-profile","natural-bond-orbitals","nbo-parser"],"latest_commit_sha":null,"homepage":"https://gaussparse.readthedocs.io/en/latest/","language":"Jupyter Notebook","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/sinagilassi.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":"2024-04-16T00:10:11.000Z","updated_at":"2025-09-13T01:38:12.000Z","dependencies_parsed_at":"2025-03-05T03:21:58.827Z","dependency_job_id":"937f63f6-5208-4def-8685-cb79b0afe7cc","html_url":"https://github.com/sinagilassi/GaussParse","commit_stats":null,"previous_names":["sinagilassi/gaussparse"],"tags_count":2,"template":false,"template_full_name":null,"purl":"pkg:github/sinagilassi/GaussParse","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/sinagilassi%2FGaussParse","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/sinagilassi%2FGaussParse/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/sinagilassi%2FGaussParse/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/sinagilassi%2FGaussParse/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/sinagilassi","download_url":"https://codeload.github.com/sinagilassi/GaussParse/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/sinagilassi%2FGaussParse/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":28846341,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-01-28T15:15:36.453Z","status":"ssl_error","status_checked_at":"2026-01-28T15:15:13.020Z","response_time":57,"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":["chemistry","computational-chemistry","dft","energy-reaction-profile","gaussian-software","irc-profile","natural-bond-orbitals","nbo-parser"],"created_at":"2025-02-18T02:19:16.523Z","updated_at":"2026-01-28T15:31:35.020Z","avatar_url":"https://github.com/sinagilassi.png","language":"Jupyter Notebook","funding_links":[],"categories":[],"sub_categories":[],"readme":"# GaussParse\n\n![header](./statics/header.png)\n\n[![PyPI Downloads](https://static.pepy.tech/badge/gaussparse/month)](https://pepy.tech/projects/gaussparse)\n![PyPI](https://img.shields.io/pypi/v/GaussParse)\n![License](https://img.shields.io/pypi/l/GaussParse)\n\nGaussParse is a versatile Python package designed for parsing output files generated by Gaussian software, a widely used computational chemistry tool. This package enables users to efficiently extract essential information and perform various analytical tasks directly from Gaussian output files. Whether you need to visualize energy profiles, analyze IRC (Intrinsic Reaction Coordinate) curves, retrieve summary results, or extract molecular orientations, GaussParse provides a streamlined interface to accomplish these tasks with ease.\n\n## ✨ Key Features\n\n* 📈 **Energy Profile Plotting**: Visualize and analyze energy profiles directly from Gaussian output files.\n\n* 📉 **IRC Curve Plotting**: Generate plots of IRC curves to study reaction pathways.\n\n* 📊 **Summary Results Extraction**: Extract and summarize key computational results from Gaussian calculations.\n\n* 🧬 **Molecular Orientation Analysis**: Retrieve detailed information about molecular orientations and configurations.\n\n* 📝 **Publication-Ready Data**: Extract molecular orientation data into a Word file formatted for publication as supplementary information.\n\nGaussParse simplifies the process of post-processing Gaussian output, making it an invaluable tool for computational chemists and researchers working in molecular dynamics, quantum chemistry, and related fields.\n\n## 🛠️ Installation\n\nInstall this project\n\n```bash\n  pip install GaussParse\n```\n\n## 📓 Interactive Notebooks with Binder\n\nTry GaussParse directly in your browser without any installation using Binder. Click on any of the following links to launch interactive Jupyter notebooks:\n\n* [IRC Profile Analysis](https://mybinder.org/v2/gh/sinagilassi/GaussParse/HEAD?urlpath=%2Fdoc%2Ftree%2Fnotebook%2Firc-profile.ipynb) - Analyze and plot IRC profiles\n* [Energy Profile Analysis](https://mybinder.org/v2/gh/sinagilassi/GaussParse/HEAD?urlpath=%2Fdoc%2Ftree%2Fnotebook%2Fenergy-profile.ipynb) - Create and visualize energy profiles\n* [Save XYZ Format](https://mybinder.org/v2/gh/sinagilassi/GaussParse/HEAD?urlpath=%2Fdoc%2Ftree%2Fnotebook%2Fsave-xyz.ipynb) - Convert Gaussian output to XYZ format\n* [Summary Result to Excel](https://mybinder.org/v2/gh/sinagilassi/GaussParse/HEAD?urlpath=%2Fdoc%2Ftree%2Fnotebook%2Fsummary-result.ipynb) - Generate summary result tables in Excel\n* [Transform XYZ Format](https://mybinder.org/v2/gh/sinagilassi/GaussParse/HEAD?urlpath=%2Fdoc%2Ftree%2Fnotebook%2Ftransform-xyz.ipynb) - Transform to XYZ format used by other computational software\n\nBinder allows you to:\n\n* Experiment with GaussParse functionality in a live environment\n* Run example notebooks with sample data\n* Learn how to use the package through interactive examples\n\n## 🚀 Usage Example\n\n### 📥 Import GaussParse\n\n```python\nimport GaussParse as gp\n```\n\n### 📂 Collect `txt` \u0026 `log` Files\n\nUse `template.xlsx` to collect all files (*.txt \u0026 *.log) in one folder. Sheet1 contains all Gaussian result files (*.log), for instance, g09_exp.log. Sheet2 also contains all Gaussian result file (*.txt), for instance, g09_exp.txt\n\n```python\n# excel file\nxls_file = r'template.xlsx'\n\n# collect log\ngp.collect_files_from(xls_file, sheet_name=\"Sheet1\")\n# collect txt\ngp.collect_files_from(xls_file, sheet_name=\"Sheet2\")\n```\n\n### 📊 Convert Result Summary to Excel\n\nConvert Gaussian result summary (`GaussView 6.0.16`) to excel, check the sample file (`1,2LO.txt`).\n\n```python\n# file\ngaussian_log = \"1,2LO.txt\"\n# save in excel\ngp.result_summary_to_excel(gaussian_log)\n```\n\n![summary-result](./statics/fig1-1.png)\n\n\n### 🔄 Convert Result Summary to Pandas DataFrame\n\nConvert Gaussian result summary (`GaussView 6.0.16`) to dataframe, check the sample file (`1,2LO.txt`).\n\n```python\n# file\ngaussian_log = \"1,2LO.txt\"\n# save in excel\ngp.result_summary_to_dataframe(gaussian_log)\n```\n\n### 📝 Convert Input Orientation to Text Format\n\nInput orientation including `center number`, `atomic number`, `atomic symbol`, and `coordinates (X,Y,Z)` are all extracted and saved in a text file.\n\n```python\n# folder\ngaussian_log = r\"...\\\\folder-1\"\n# save in txt\ngp.input_orientation_to_txt(gaussian_log)\n\n# log file\ngaussian_log = r\"acetone.log\"\n# save in txt\ngp.txt_orientation_to_xyz(gaussian_log)\n```\n\n### 📈 Plot IRC Profile\n\nCheck `irc.log`,\n\n```python\n# file path\nplt_data = \"irc.log\"\n# save IRC profile\ngp.plot_irc_profile(plt_data)\n\n```\n\n![IRC-profile](./statics/trans-TS1.png)\n\n### 📉 Plot Energy Profile\n\nCheck `energy.xlsx`, then load data in an excel file.\n\n```python\n# file path\nplt_data = 'energy.xlsx'\n# plot energy profile and save it\ngp.plot_energy_profile(plt_data)\n```\n\n![energy-profile](./statics/acetone-mechanism-2.png)\n\n### 🌐 NBO Parser\n\nDisplay Gaussian NBO results in the browser\n\nCheck `nbo.log`,\n\n```python \n# file\nnbo_file = \"nbo.log\"\n# display\ngp.nbo_parser(nbo_file)\n```\n\n![nbo-parser](./statics/nbo-2.png)\n\nFor a quick analysis without installing the package, you can use our online web application:\n\n[https://gaussnbo.up.railway.app/](https://gaussnbo.up.railway.app/)\n\nThis web interface allows you to:\n\n* Upload your Gaussian NBO log files\n* Analyze NBO data directly in your browser\n* Visualize results without any local installation\n\n## 📜 License\n\n[MIT](https://choosealicense.com/licenses/mit/)\n\n## 📚 Citation\n\nIf you use this Python package in your research, please cite it as follows:\n\nSina Gilassi, (2024). GaussParse: A Python package for parsing Gaussian software output. GitHub repository. https://github.com/sinagilassi/GaussParse\n\n## ❓ FAQ\n\nFor any question, contact me on [LinkedIn](https://www.linkedin.com/in/sina-gilassi/)\n\n## 👥 Authors\n\n- [@sinagilassi](https://www.github.com/sinagilassi)","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsinagilassi%2Fgaussparse","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fsinagilassi%2Fgaussparse","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsinagilassi%2Fgaussparse/lists"}