Package: octadist
OctaDistOctahedral distortion calculator: A tool for calculating distortion parameters in coordination complexes.https://octadist.github.io/Register for OctaDistTo get notified when we release new version of OctaDist, please register athttps://cutt.ly/regis-octadist.Standard abilitiesOctaDist is computer software for inorganic chemistry and crystallography program.
OctaDist can be used for studying the structural distortion in coordination complexes.
With the abilities of OctaDist, you can:analyze the structure and conformation of coordination complexes.compute the octahedral distortion parameters.explore tilting distortion in perovskite and metal-organic framework.display 3D molecule for graphical analysis.implement OctaDist's module into your or other program.access the program core directly via an interactive scripting language.Development and ReleaseOctaDist is written entirely in Python 3 binding to Tkinter GUI toolkit.
It is cross-platform program which can work on multiple operating systems.
The stable version and development build of OctaDist are released athere.
A standalone executable for graphical user interface (GUI) and
source code for command line interface (CLI) are available for as follows:PlatformDescriptionStatusWindowsLinuxmacOSPyPI libraryAnaconda cloudNightly buildDevelopment buildBranch:masternightly-buildGit Clonegitclonehttps://github.com/OctaDist/OctaDist.git
gitcheckoutnightly-build
gitpulloriginnightly-buildDocumentsUser manual :https://octadist.github.io/manual.html.Reference manual :VersionStatusDocsStableHTML/PDF/EpubDev BuildHTML/PDF/EpubDownload and InstallFor Windows users, we strongly suggest a standalone executable:Click Here to Download OctaDist-3.0.0-Win-x86-64.exeFor Linux or macOS users and already have Python 3 installed on the system,
the easiest way to install OctaDist is to usepip.pipinstalloctadistor usecondafor those who have Anaconda:condainstall-crangsimanoctadistStarting OctaDistGraphical User Interface (GUI)To start GUI program:octadistScreenshots of program:OctaDist GUIXYZ coordinatesComputed distortion parametersCommand Line Interface (CLI)To start program command line:octadist_cliTo calculate distortion parameters:octadist_cli--inpEXAMPLE_INPUT.xyzTo calculate distortion parameters and show formatted output:octadist_cli--inpEXAMPLE_INPUT.xyz--outSupporting input formatCIF:*.cifXYZ:*.xyzComputational chemistry outputs:*.outand*.logGaussianNWChemORCAQ-ChemRunning the testsExample 1: OctaDist as a packageimportoctadistasoc# Prepare list of atomic coordinates of octahedral structure:atom=['Fe','O','O','N','N','N','N']coord=[[2.298354000,5.161785000,7.971898000],# <- Metal atom[1.885657000,4.804777000,6.183726000],[1.747515000,6.960963000,7.932784000],[4.094380000,5.807257000,7.588689000],[0.539005000,4.482809000,8.460004000],[2.812425000,3.266553000,8.131637000],[2.886404000,5.392925000,9.848966000]]dist=oc.CalcDistortion(coord)zeta=dist.zeta# 0.228072561delta=dist.delta# 0.000476251sigma=dist.sigma# 47.92652837theta=dist.theta# 122.6889727Example 2: Display 3D structure of moleculeimportoctadistasocfile=r"../example-input/Multiple-metals.xyz"atom_full,coord_full=oc.io.extract_coord(file)my_plot=oc.draw.DrawComplex(atom=atom_full,coord=coord_full)my_plot.add_atom()my_plot.add_bond()my_plot.add_legend()my_plot.save_img()my_plot.show_plot()# Figure will be saved as Complex_saved_by_OctaDist.png by default.Other example scripts and octahedral complexes are available atexample-pyandexample-input, respectively.CitationPlease cite this project when you use OctaDist for scientific publication.Ketkaew, R.; Tantirungrotechai, Y.; Harding, P.; Chastanet, G.; Guionneau, P.; Marchivie, M.; Harding, D. J. 
OctaDist: A Tool for Calculating Distortion Parameters in Spin Crossover and Coordination Complexes. 
*Dalton Trans.*, **2021**,50, 1086-1096. https://doi.org/10.1039/D0DT03988HBibTeX@article{Ketkaew2021,
  doi = {10.1039/d0dt03988h},
  url = {https://doi.org/10.1039/d0dt03988h},
  year = {2021},
  publisher = {Royal Society of Chemistry ({RSC})},
  volume = {50},
  number = {3},
  pages = {1086--1096},
  author = {Rangsiman Ketkaew and Yuthana Tantirungrotechai and Phimphaka Harding and Guillaume Chastanet and Philippe Guionneau and Mathieu Marchivie and David J. Harding},
  title = {OctaDist: a tool for calculating distortion parameters in spin crossover and coordination complexes},
  journal = {Dalton Transactions}
}Bug reportIf you found issues in OctaDist, please report it to us athere.Project teamRangsiman Ketkaew(Thammasat University, Thailand)E-mail:rangsiman1993@gmail.comYuthana Tantirungrotechai(Thammasat University, Thailand)E-mail:yt203y@gmail.comPhimphaka Harding(Walailak University, Thailand)E-mail:kphimpha@mail.wu.ac.thGuillaume Chastanet (University of Bordeaux, France)E-mail:Guillaume.Chastanet@icmcb.cnrs.frPhilippe Guionneau (University of Bordeaux, France)E-mail:Philippe.Guionneau@icmcb.cnrs.frMathieu Marchivie(University of Bordeaux, France)E-mail:mathieu.marchivie@icmcb.cnrs.frDavid J. Harding(Walailak University, Thailand)E-mail:hdavid@mail.wu.ac.th