Pinned Repositories
afonari.github.io
afonari.com
DeltaCodesDFT
Scripts needed to generate the Delta factor for two solid state DFT codes within the PBE formalism
dscribe
DScribe is a python package for creating machine learning descriptors for atomistic systems.
emc
Effective Mass Calculator for Semiconductors
enumlib
Derivative structure enumeration library
esl-store
matfunc.py
Fork of: Matfunc.Py is a 100% pure Python module for vector, matrix, and table math operations which runs on Python 2.1 or later. It neither conflicts with nor requires NumPy. Matfunc.py was written by Raymond Hettinger in 2001 and placed in the Public Domain.
raman-sc
Python scripts to evaluate off-resonance Raman activity using different PBC codes as the back-ends.
scholar-scrapy
Google Scholar scrapper and analyzer.
afonari's Repositories
afonari/emc
Effective Mass Calculator for Semiconductors
afonari/afonari.github.io
afonari.com
afonari/raman-sc
Python scripts to evaluate off-resonance Raman activity using different PBC codes as the back-ends.
afonari/scholar-scrapy
Google Scholar scrapper and analyzer.
afonari/DeltaCodesDFT
Scripts needed to generate the Delta factor for two solid state DFT codes within the PBE formalism
afonari/dscribe
DScribe is a python package for creating machine learning descriptors for atomistic systems.
afonari/enumlib
Derivative structure enumeration library
afonari/homerwave
afonari/hosts
afonari/i-pi
i-PI: a universal force engine
afonari/libbeef
Library for Bayesian error estimation functionals for use in density functional theory codes
afonari/libmbd
Many-body dispersion library
afonari/libpspio-qe
afonari/matminer
data mining for Materials Science
afonari/mini-vector-android
A simpler Matrix client for Android, with fewer permissions and dependencies
afonari/opal2
optimize pseudopotentials using genetic algorithm in HPC environment
afonari/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
afonari/packmol
Packmol - Initial configurations for molecular dynamics simulations
afonari/phonopy
Phonon code
afonari/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
afonari/q-e
Mirror of Quantum ESPRESSO, updated every official release
afonari/q-e_schrodinger
afonari/qe
afonari/qe-libpspio
Official mirror of Quantum ESPRESSO
afonari/qeschema
afonari/qexsd
Quantum Espresso tools for XML Schema based Documents
afonari/scikit-learn
scikit-learn: machine learning in Python
afonari/scipy_proceedings
Tools used to generate the SciPy conference proceedings
afonari/sginfo
SgInfo - Space Group Info
afonari/spglib
C library for finding and handling crystal symmetries