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Name: Javier Cerezo
Type: User
Company: Universidad Autónoma de Madrid
Location: Madrid, Spain
Name: Javier Cerezo
Type: User
Company: Universidad Autónoma de Madrid
Location: Madrid, Spain
Notes for the Software Summer School at Virginia Tech
Python scripts to analyze UV and IR spectra from output of electronic calculations
Programas y scripts para el proyecto de los agregados del fenol
Parsers and algorithms for computational chemistry logfiles
Practical session for computational chemistry lab in Physical Chemistry using Jupyter Notebooks
GUI to analyze TI spectra from FCclasses calculations
Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)
Interface to get energy, gradient and Hessian as the difference of 2 Gaussians sub-jobs using external kwd
Simple tools to manipulate plot data
Bash interface to get the energy, gradient, Hessian and dipole derivatives from Gromacs into a Gaussian run using the External keyword
Gromacs 2016 with coupling potentials
Gromacs 2019 with coupling potentials
Modified Gromacs 4.5.5, including explicit coupling terms
A tools to homogenize font sizes in xmgrace files
Compute kinetic energy per atom along a trr trajectory file
Clone of Libxc to have it on github
Basic tools for molecular modeling manipulations
Python tools to manage Moodle Quizzes. Based on moodlexport module
A small tool to export latex/python driven text into questions in Moodle tests
Psi4 plugins
Simple NGLview steps to analyze Psi4 (QM) calculations, including ipywidgets
Generate stand alone GROMACS topology from processed one (generated with grompp)
A jupyter/voila interface to Psi4
Copy of the main repo from @KimikaTeorikoa
Bash scripts to simulate a queue system on a single node
Simple programs for statistical thremodynamics stuff
Python script to generate ONIOM (Gaussian) inputs from MD trajectory and topology
python module for modifying xmgrace agr file interactively in ipython
A declarative, efficient, and flexible JavaScript library for building user interfaces.
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TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
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Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
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Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
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Data-Driven Documents codes.
China tencent open source team.