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Electronic structure picks (ccp9-community)

Electronic structure picks

ccp9-community

Geek Repo

List of code repos for electronic structure calculations (cf. CCP9, Psi-K). Any quality goes, just fork it in. All welcome, email me to join

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Electronic structure picks's repositories

QUIP

libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org

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castepy

Python routines to generate CASTEP input files and process output. Maintained by Tim Green (timothy.green@gmail.com).

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dftatom

Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations

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magres-format

Code for parsing CCP-NC ab-initio magnetic resonance file format and processing ab-initio magnetic resonance parameters. Maintained by Tim Green (timothy.green@gmail.com).

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pw-sgwpy

Quantum Espresso/SGW parsing/workflow/plotting scripts

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pyblock

python module for performing blocking analysis on data containing serial correlations

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SSLib

Structure Searching Library

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STools

Crystal structure toolkit

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StructurePipe

High throughput (crystal) structure processing code

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