Pinned Repositories
ase-espresso
ase interface for Quantum Espresso
ComputationalPhysics
For best reading of the website use
ComputationalPhysics2
ComputationalPhysicsMSU
For weekly plans, slides etc this site contains all relevant info
CorrelationFunctions
Pair correlation function, dipole autocorrelation function, cross-correlation function
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
dft-book
A book on modeling materials using VASP, ase and jasp
md2tau
This code extracts line width of phonons from specular energy density (SED) calculated with LAMMPS.
pimd-tutorial
Inputs and hand-outs for a PIMD tutorial based on i-PI
VASPy
Processing VASP files with Python
Dyaopf's Repositories
Dyaopf/md2tau
This code extracts line width of phonons from specular energy density (SED) calculated with LAMMPS.
Dyaopf/pimd-tutorial
Inputs and hand-outs for a PIMD tutorial based on i-PI
Dyaopf/VASPy
Processing VASP files with Python
Dyaopf/ase-espresso
ase interface for Quantum Espresso
Dyaopf/ComputationalPhysics
For best reading of the website use
Dyaopf/ComputationalPhysics2
Dyaopf/ComputationalPhysicsMSU
For weekly plans, slides etc this site contains all relevant info
Dyaopf/CorrelationFunctions
Pair correlation function, dipole autocorrelation function, cross-correlation function
Dyaopf/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Dyaopf/dft-book
A book on modeling materials using VASP, ase and jasp
Dyaopf/dynsf
Automatically exported from code.google.com/p/dynsf
Dyaopf/FORTRAN
Dyaopf/gfwlist
The one and only one gfwlist here
Dyaopf/libpku
北京大学课程资料整理
Dyaopf/nanoengineer
open-source nanotech CAD
Dyaopf/pandoc
Universal markup converter
Dyaopf/phonopy_vasp
This is a bash script which enable us to calculate forces of displacemented crystal structure made by Phonopy using VASP code. It's tested on a Linux cluster system.
Dyaopf/psi4public
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Dyaopf/pyflamestk
Python FLAMES Tookit
Dyaopf/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
Dyaopf/pyvasp-workflow
A simple yet flexible programmatic workflow of describing, submitting and analyzing VASP jobs.
Dyaopf/scientific-python-lectures
Lectures on scientific computing with python, as IPython notebooks.
Dyaopf/SciFortran
A library of fortran modules and routines for scientific calculations (*in a way* just like scipy for python)
Dyaopf/shadowsocksr
Python port of ShadowsocksR
Dyaopf/ThermalTools
LAMMPS plugins for thermal conductivity and density of states calculation
Dyaopf/VASP
Python program to evaluate off-resonance Raman activity using VASP code as the backend.
Dyaopf/VASP-1
Dyaopf/VASP-Matlab
Scripts for creating, reading, visualizing, analyzing data, etc for files for DFT calculations using VASP.