Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
pypi.org "DFT" keyword
Top 5.5% on pypi.org
39 versions - Latest release: 6 months ago - 4 dependent packages - 6 dependent repositories - 838 downloads last month - 169 stars on GitHub - 1 maintainer
sisl 0.14.3 💰
Manipulation and post-processing of DFT output and creating tight-binding models for NEGF transport39 versions - Latest release: 6 months ago - 4 dependent packages - 6 dependent repositories - 838 downloads last month - 169 stars on GitHub - 1 maintainer
pymatflow 0.1.1a4
An emulation assistant, input generation and manage for DFT programs1 version - Latest release: over 2 years ago - 1 dependent repositories - 104 downloads last month - 3 stars on GitLab.com - 1 maintainer
dftbplus-step 2024.4.24
A SEAMM plug-in for DFTB+, a fast quantum mechanical simulation code.34 versions - Latest release: 23 days ago - 1 dependent repositories - 368 downloads last month - 1 stars on GitHub - 1 maintainer
kelpie 0.6.2
A lean Python module for cluster-side management of VASP runs7 versions - Latest release: about 5 years ago - 1 dependent repositories - 55 downloads last month - 1 stars on GitLab.com - 1 maintainer
simpledft 2.5
A simple density functional theory code.5 versions - Latest release: 11 months ago - 1 dependent repositories - 23 downloads last month - 1 stars on GitLab.com - 1 maintainer
psi4-step 2024.3.17
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi428 versions - Latest release: 2 months ago - 1 dependent repositories - 164 downloads last month - 3 stars on GitHub - 1 maintainer
pyphotonics 0.1.6
The PyPhotonics python code is a post-processing code written entirely in python which takes as i...7 versions - Latest release: 10 months ago - 1 dependent repositories - 40 downloads last month - 16 stars on GitHub - 1 maintainer
rescupy 0.1.1
RESCUPy is a Python interface for the Fortran-2008 version of RESCU.3 versions - Latest release: over 3 years ago - 1 dependent package - 1 dependent repositories - 8 downloads last month - 1 maintainer
sshcustodian 0.2.6
A modification to the Custodian class in custodian (github.com/materialsproject/custodian) to all...9 versions - Latest release: almost 8 years ago - 1 dependent repositories - 73 downloads last month - 0 stars on GitHub - 1 maintainer
kplib 1.1.1
Library for generating highly-efficient generalized Monkhorst-Pack K-point grids to accelerate el...5 versions - Latest release: about 1 year ago - 1 dependent repositories - 55 downloads last month - 7 stars on GitLab.com - 2 maintainers
htdefects 0.3.0
A Python library for high-throughput defect calculations3 versions - Latest release: about 5 years ago - 1 dependent repositories - 20 downloads last month - 1 maintainer
pumml 0.0.2
Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised pos...2 versions - Latest release: over 3 years ago - 1 dependent repositories - 38 downloads last month - 33 stars on GitHub - 1 maintainer
aqme 1.5.2
Automated Quantum Mechanical Environments17 versions - Latest release: 7 months ago - 1 dependent package - 1 dependent repositories - 250 downloads last month - 88 stars on GitHub - 1 maintainer
var-mesh 1.0.2
Variational Mesh2 versions - Latest release: over 3 years ago - 1 dependent repositories - 25 downloads last month - 1 stars on GitLab.com - 1 maintainer
eminus 2.7.1
A pythonic plane wave density functional theory (DFT) code.16 versions - Latest release: 3 months ago - 1 dependent repositories - 71 downloads last month - 2 stars on GitLab.com - 1 maintainer
spap 1.0.4
This program can analyze symmetry and compare similarity of atomic structures.5 versions - Latest release: over 1 year ago - 1 dependent repositories - 62 downloads last month - 21 stars on GitHub - 1 maintainer
siman 1.7.1
Manager for DFT calculations82 versions - Latest release: 4 days ago - 1 dependent repositories - 471 downloads last month - 15 stars on GitHub - 1 maintainer
sagar 0.2.1
Structures of Alloys Generation And Recognition6 versions - Latest release: about 5 years ago - 1 dependent repositories - 182 downloads last month - 1 maintainer
dockonsurf 0.0.1
Code to systematically find the most stable geometry for molecules on surfaces1 version - Latest release: almost 3 years ago - 1 dependent repositories - 19 downloads last month - 6 stars on GitLab.com - 1 maintainer
asedftk 0.2.7
DFTK-based calculator for ASE15 versions - Latest release: almost 3 years ago - 1 dependent repositories - 174 downloads last month - 2 stars on GitHub - 1 maintainer
mkits 0.90
multi-DFT codes assistant program.15 versions - Latest release: 6 months ago - 89 downloads last month - 5 stars on GitHub - 1 maintainer
ipyvasp 0.7.8
A processing tool for VASP DFT input/output processing in Jupyter Notebook.18 versions - Latest release: 8 months ago - 254 downloads last month - 1 stars on GitHub - 1 maintainer
teste-topologic 0.0.1 removed
...1 version - Latest release: about 1 year ago - 7 downloads last month - 22 stars on GitHub - 1 maintainer
surfpack 0.0.0
Density Functional Theory for surfaces and interfaces1 version - Latest release: 3 months ago - 7 downloads last month - 1 stars on GitHub - 1 maintainer
pyrovskite 1.0.0
Python package for 2D- and 3D-perovskites3 versions - Latest release: 8 months ago - 26 downloads last month - 1 maintainer
solid-dmft 3.2.3
solid_dmft: a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS softw...8 versions - Latest release: 2 days ago - 192 downloads last month - 25 stars on GitHub - 1 maintainer
siestastepper 2.1.0
SIESTAstepper runs SIESTA step by step, designed for constrained calculations.14 versions - Latest release: over 1 year ago - 130 downloads last month - 0 stars on GitHub - 1 maintainer
bandplot 0.1.6
Band structure, DOS or phonon band structure plot from vaspkit or phonopy result.22 versions - Latest release: 12 months ago - 31 downloads last month - 0 stars on GitHub - 1 maintainer
vieworca 0.2.1
This program is designed to allow the user to inspect calculations from ORCA. This is to be used ...2 versions - Latest release: 3 days ago - 233 downloads last month - 0 stars on GitHub - 1 maintainer
rescupybs 0.1.1
Band structure plot and wavefunction export from rescuplus *.json and *.h5 file.15 versions - Latest release: about 1 year ago - 28 downloads last month - 0 stars on GitHub - 1 maintainer
Related Keywords
python
10
VASP
9
physics
5
chemistry
5
materials
5
density-functional-theory
4
dft
4
materials-science
3
science
3
computational-chemistry
3
vasp
3
tight-binding
2
SEAMM
2
plug-in
2
flowchart
2
quantum
2
simulation
2
materials-design
2
materials-informatics
2
computational-materials-science
2
molssi
2
molssi-seamm
2
high-throughput
2
DFT++
2
condensed-matter
2
plot
2
band
2
siesta
2
solid-state-physics
2
Materials Simulation
2
ase
1
ab-initio
1
DFTK
1
ASE
1
analysis
1
structure
1
electronic
1
atomistic-simulations
1
dftk
1
pseudopotential
1
electronic-structure
1
julia
1
CALYPSO
1
Density
1
Functional
1
Theory
1
NEB
1
DFT+U
1
PAW
1
GGA
1
Monte-Carlo
1
crystal
1
material
1
strucutre
1
Adsorption
1
Molecules
1
screening
1
surface
1
density-functional
1
theory
1
computational
1
code
1
perovskite
1
hybrid
1
electronic structure
1
xTB
1
DMFT
1
triqs
1
correlated-electrons
1
dmft
1
SIESTA
1
molecular calculations
1
molecular-calculations
1
DOS
1
Phonon
1
atomic-simulation-environment
1
ORCA
1
rescuplus
1
wavefunction
1
assistant
1
toolkit
1
wien2k
1
Jupyter
1
Widgets
1
IPython
1
dft-calculations
1
locpot
1
vasprun
1
topology
1
topological
1
topological-materials
1
thermodynamics
1
equations_of_state
1
phase_equilibria
1
SAFT
1
density_functional_theory
1
DFTBplus
1
dftb
1
dftbplus
1
supercomputer
1