Metadata-Version: 2.1
Name: viewORCA
Version: 0.2.2
Summary: This program is designed to allow the user to inspect calculations from ORCA. This is to be used along side the ORCA Reaction Mechanism Tutorial.
Home-page: https://geoffreyweal.github.io/ORCA_Mechanism_Procedure/
Download-URL: https://github.com/geoffreyweal/viewORCA/archive/v0.2.2.tar.gz
Author: Dr. Geoffrey R. Weal
Author-email: geoffrey.weal@gmail.ac.nz
License: GNU AFFERO GENERAL PUBLIC LICENSE
Keywords: computational-chemistry,DFT,atomic-simulation-environment,ORCA
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Natural Language :: English
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: Unix
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Mathematics
Classifier: Natural Language :: English
Classifier: License :: OSI Approved :: GNU Affero General Public License v3
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: packaging
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: matplotlib
Requires-Dist: ase >=3.19.0

# viewORCA: A Program for Viewing ORCA Calculations

This program is designed to allow the user to view ORCA calculations. Currently, viewORCA allows the user to view

* Geometric Optimisation Calculations: View the local optimisation of an ORCA calculation, along with associated energy profile of the optimisation. 
* SCAN Calculations: View the geometrically converged states of the images of a SCAN calculation, along with associated energy profile of the SCAN calculation. 
* Nudged Elastic Band (NEB) Calculations: View the last NEB profile, along with the energy profile of the NEB calculation.
* Intrinsic Reaction Coordinate (IRC) Calculations: View the last NEB profile, along with the energy profile of the NEB calculation.


## ORCA

I have written this procedure for: 

* ORCA 5.0.4
* ORCA 5.0.3

This method should be valid for future versions of ORCA, but just in case any problems occur it may be due to ORCA version issues. 


## Installing the ``viewORCA`` Program

See [Installation: Setting Up the ``viewORCA`` Program and Pre-Requisites Packages](https://geoffreyweal.github.io/viewORCA/Installation.html) for more information. 

* Note that you can install the ``viewORCA`` program through ``pip3`` and ``conda``. 


## Instructions for using ``viewORCA``

This program is fundamental to the [Procedure for Investigating Reaction Mechanisms in ORCA](https://geoffreyweal.github.io/ORCA_Mechanism_Procedure) tutorial. 

* [Click here to find the ``viewORCA`` manual](https://geoffreyweal.github.io/viewORCA/viewORCA_Manual).


## Examples for using ``viewORCA``

Examples of the various modules as used for visualising the various ORCA calculation types can be found in [the Examples folder](https://github.com/geoffreyweal/viewORCA/tree/main/Examples) in Github. 


## Questions and Feedback

If you have any questions about using ``viewORCA``, or would like to provide feedback, click on the [``Issues`` page here](https://github.com/geoffreyweal/viewORCA/issues), then click on the ``New issue`` button, and write you question/give you feedback. 

Any feedback would be amazing and appreciated! 

Thanks!


## Acknowledgements

The ``viewORCA neb_snap`` module is an adaptation of [neb_snapshots.py](https://github.com/via9a/neb_visualize.py) by Vilhjálmur Ásgeirsson and Benedikt Orri Birgirsson of the Universiy of Iceland. 

