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Author Archives: Dan Gezelter
Quantum Espresso!
I just got email from Brandon Wood about an open source project called Quantum Espresso (formerly known as PWSCF), which is a rather extensive open-source project for DFT-based electronic structure calculations. It appears to be a refactoring of some established … Continue reading
Posted in open science, Science, Software
5 Comments
Quantum-Espresso
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft). Find Quantum-Espresso at: http://www.quantum-espresso.org
Posted in Ab Initio Quantum Chemistry
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New Software: Reference Tools, Atomic Physics, and Engineering
Some new software to point out today: In the Tools section, we have a new link to cb2bib a tool for rapidly extracting unformatted bibliographic references from email alerts, journal web pages, and PDF files. In the Atomic & Molecular … Continue reading
cb2bib – From clipboard to BibTeX: A tool for extracting bibliographic references
From clipboard to BibTeX: A tool for rapidly extracting unformatted bibliographic references from email alerts, journal web pages, and PDF files. The cb2Bib facilitates the capture of single references from unformatted and non standard sources. Output references are written in … Continue reading
Posted in Tools
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FELLA (Free Electron Laser Atomic, Molecular, and Optical Physics Program Package)
The software package FELLA has been written for basic research in atomic, molecular, and optical physics. The atomic physics programs treat the atomic electronic structure in Hartree-Fock-Slater approximation and the interaction of electrons with light of up to two colors. … Continue reading
Posted in Atomic and Molecular
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View3D: calculation of radiation view factors in 2D and 3D
View3D is a command-line tool for evaluating radiation view factors for scenes with complex 2D and 3D geometry. It uses an adaptive integration method to calculate the view factors between faces where there is partial obstruction from inbetween faces. This … Continue reading
Posted in Engineering
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Open Source Image Velocimetry
OSIV is a program written to perform cross-correlation analysis of particle image velocimetry (PIV) images. The program was designed to be both very modular and quite efficient. It incorporates most of the tried-and-true algorithms and some of the more recent … Continue reading
Posted in Engineering
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Earmarks for Science
At the debate last night, John McCain brought up (twice!) for special scorn an example of spending on earmarks. His target? The “overhead projector for a planetarium”. It wasn’t the first time he’s brought up this earmark request up either. … Continue reading
Posted in Policy, Science
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Exhibit: make your data web-accessible
David Karger‘s lab at MIT has developed some neat web software called exhibit, which is designed to let non-ultra-sophisticated individuals publish data in ways that make it immediately accessible and interactive for people encountering it on the web. With exhibit, … Continue reading
Posted in Open Data, open science, Software
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OpenFVM
OpenFVM is a general open source three-dimensional CFD solver (for Linux and Windows). It uses the unstructured finite volume method to simulate non-isothermal transient flow. Gmsh is used for pre- and post- processing. Find OpenFVM at: http://openfvm.sourceforge.net/
Posted in Engineering
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