Electronic structure picks
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
Pinned Repositories
castepy
Python routines to generate CASTEP input files and process output. Maintained by Tim Green (timothy.green@gmail.com).
dftatom
Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations
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).
pw-sgwpy
Quantum Espresso/SGW parsing/workflow/plotting scripts
pyblock
python module for performing blocking analysis on data containing serial correlations
QUIP
libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org
SSLib
Structure Searching Library
STools
Crystal structure toolkit
StructurePipe
High throughput (crystal) structure processing code
Electronic structure picks's Repositories
ccp9-community/QUIP
libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org
ccp9-community/castepy
Python routines to generate CASTEP input files and process output. Maintained by Tim Green (timothy.green@gmail.com).
ccp9-community/dftatom
Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations
ccp9-community/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).
ccp9-community/pw-sgwpy
Quantum Espresso/SGW parsing/workflow/plotting scripts
ccp9-community/pyblock
python module for performing blocking analysis on data containing serial correlations
ccp9-community/SSLib
Structure Searching Library
ccp9-community/STools
Crystal structure toolkit
ccp9-community/StructurePipe
High throughput (crystal) structure processing code