Metadata-Version: 2.1
Name: GaussParse
Version: 1.1.0
Summary: GaussParse is a python package to parse Gaussian output files.
Author: Sina Gilassi
Author-email: <sina.gilassi@gmail.com>
License: MIT
Keywords: python,Gaussian Software,Computational Chemistry
Classifier: Development Status :: 1 - Planning
Classifier: Intended Audience :: Education
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: Unix
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: pandas
Requires-Dist: numpy
Requires-Dist: openpyxl
Requires-Dist: xlsxwriter
Requires-Dist: docx


# GaussParse



![Downloads](https://img.shields.io/pypi/dm/GaussParse) ![PyPI](https://img.shields.io/pypi/v/GaussParse) ![License](https://img.shields.io/pypi/l/GaussParse)



GaussParse 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.



Key Features:



* Energy Profile Plotting: Visualize and analyze energy profiles directly from Gaussian  output files.



* IRC Curve Plotting: Generate plots of IRC curves to study reaction pathways.

    

* Summary Results Extraction: Extract and summarize key computational results from Gaussian calculations.

    

* Molecular Orientation Analysis: Retrieve detailed information about molecular orientations and configurations.

    

* Publication-Ready Data: Extract molecular orientation data into a Word file formatted for publication as supplementary information.

    

* GaussParse 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.



## Installation



Install this project



```bash

  pip install GaussParse

```

    

## Documentation



Import GaussParse



```python

import GaussParse as gp

```



Available methods



```python

# collect all files



# excel file

xls_file = r'...\\TS2-data.xlsx'

gp.collect_files_from(xls_file, sheet_name="Sheet1")



```



List all the Gaussian log files in an excel file,



![Alt text](https://drive.google.com/uc?export=view&id=1AM39B_p5YQKXObORiOvS_4jJnLwqmFsk)



All the Gaussian log files are saved in a folder:



![Alt text](https://drive.google.com/uc?export=view&id=1AJOlypBssDNATqbu4tyjszC1rUJJlqEZ)



```python

# Save result summary to Excel



# file

gaussian_log = r"...\1,2LO.txt"

# save in excel

gp.result_summary_to_excel(gaussian_log)

```



Results summary as:



![Alt Results summary](https://drive.google.com/uc?export=view&id=1A1aKcymJ9_W0m5L1Q7lnV8QqR1_igFf2)



The data are saved in an excel file:



![Alt Excel](https://drive.google.com/uc?export=view&id=1A8m0DQuJULAtnL7J3802LvmLOuasdben)



```python

# Save input orientation to txt



# folder

gaussian_log = r"...\\acetone-limonene-mechanism-1"

# save in txt

gp.input_orientation_to_txt(gaussian_log)



# Transform input orientation to xyz



# file

gaussian_log = r"...\g09_exp.log"

# save in txt

gp.txt_orientation_to_xyz(gaussian_log)



```



Gaussian log files (saved in a folder)



![Alt text](https://drive.google.com/uc?export=view&id=1AJOlypBssDNATqbu4tyjszC1rUJJlqEZ)



The molecular orientation are saved in a text file (Notepad), 



![Alt text](https://drive.google.com/uc?export=view&id=1AKZW9ZPGlUAHVguPnRrsSTnKrjB3RLO0)



```python

# Save IRC profile



# file path

plt_data = "...\\g09_exp.log"

# save IRC profile

gp.plot_irc_profile(plt_data)



```



IRC profile:



![Alt text](https://drive.google.com/uc?export=view&id=19qDj4djcjeooLGxhvWLfEK_9rgZIsOXA)



```python

# Save energy profile



# file path

plt_data = '...\\energy.xlsx'



# plot energy profile and save it

gp.plot_energy_profile(plt_data)

```   



Load data in an excel file:



![Alt text](https://drive.google.com/uc?export=view&id=19rKQlVjmXW3IPQYryzIUH-pjsCQVH-3e)



Energy profile:



![Alt text](https://drive.google.com/uc?export=view&id=19yZCJRZEzCZOJQesjXFCYAgfyz7kX5vd)



## License



[MIT](https://choosealicense.com/licenses/mit/)





## FAQ



For any question, contact me on [LinkedIn](https://www.linkedin.com/in/sina-gilassi/) 





## Authors



- [@sinagilassi](https://www.github.com/sinagilassi)



