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<!doctype html><html lang="en"><head><meta charset="utf-8"><meta name="viewport" content="width=device-width,initial-scale=1"><title>Software · Dilawar Singh Sisodiya</title><meta name="description" content="Dilawar Singh Sisodiya — theoretical and computational chemistry. Software."><meta property="og:title" content="Software · Dilawar Singh Sisodiya"><meta property="og:description" content="Dilawar Singh Sisodiya — theoretical and computational chemistry. Software."><meta property="og:type" content="website"><link rel="stylesheet" href="assets/style.css"><script src="assets/site.js" defer></script></head><body><a class="skip" href="#main">Skip to content</a><header><a class="identity" href="index.html">Dilawar Singh Sisodiya<span>Theoretical & computational chemistry</span></a><nav aria-label="Main navigation"><a href="index.html">About</a><a href="research.html">Research</a><a href="explorer.html">Explore</a><a href="publications.html">Publications</a><a href="software.html" aria-current="page">Software</a><a href="cv.html">CV</a></nav></header><main id="main"><section class="page-heading"><p class="eyebrow">Software / Scientific workflows</p><h1>Useful tools.<br>Reproducible habits.</h1><p class="lead">I develop Python and Bash tools to help process quantum chemistry calculations and organize their outputs.</p></section><section class="project"><div class="project-label"><span>01</span><p>Scientific computing</p></div><div><h2 class="code-title">td_extract</h2><p>Extract excited-state information from Gaussian TD output files.</p><div class="io"><div><span>INPUT</span><p>Gaussian TD calculation logs</p></div><div><span>OUTPUT</span><p>Excited-state information for analysis</p></div></div><a href="https://github.com/Dilawars9/td_extract">Code & usage documentation ↗</a></div></section><section class="project"><div class="project-label"><span>02</span><p>Scientific computing</p></div><div><h2 class="code-title">soc_data</h2><p>Extract spin-orbit coupling data from formatted quantum chemistry outputs.</p><div class="io"><div><span>INPUT</span><p>Formatted coupling outputs</p></div><div><span>OUTPUT</span><p>Organized spin-orbit coupling data</p></div></div><a href="https://github.com/Dilawars9/soc_data">Code & usage documentation ↗</a></div></section><section class="project"><div class="project-label"><span>03</span><p>Scientific computing</p></div><div><h2 class="code-title">Coordinate conversion</h2><p>Convert molecular structures between Z-matrix and Cartesian representations.</p><div class="io"><div><span>INPUT</span><p>Molecular coordinates</p></div><div><span>OUTPUT</span><p>Alternative coordinate representations</p></div></div><a href="https://github.com/Dilawars9/Data_conversion_for_z-matrix_and_cartesian_coordinates">Code & usage documentation ↗</a></div></section><section class="closing"><div><h2>Built around research.</h2><p>These tools support my work in electronic structure and excited-state chemistry.</p><a href="research.html">Explore research applications ↗</a></div></section></main><footer><div>Dilawar Singh Sisodiya<span>Electronic structure. Molecular insight.</span></div><div class="footer-links"><a href="mailto:dilawars941@gmail.com">Email ↗</a><a href="https://scholar.google.com/citations?user=Oki-eAQAAAAJ&hl=en">Scholar ↗</a><a href="https://orcid.org/0000-0002-6027-7410">ORCID ↗</a><a href="https://github.com/Dilawars9">GitHub ↗</a><a href="https://www.linkedin.com/in/sisodiya-dilawar-singh-2989a0257/">LinkedIn ↗</a></div></footer></body></html>