pypi.org "DFT" keyword
View the packages on the pypi.org package registry that are tagged with the "DFT" keyword.
solid-dmft 3.3.2
solid_dmft: a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS softw...11 versions - Latest release: 5 months ago - 70 downloads last month - 35 stars on GitHub - 1 maintainer
Top 8.2% on pypi.org
118 versions - Latest release: 3 months ago - 1 dependent package - 1 dependent repositories - 2.33 thousand downloads last month - 163 stars on GitHub - 1 maintainer
pyprocar 6.5.0
A Python library for electronic structure pre/post-processing.118 versions - Latest release: 3 months ago - 1 dependent package - 1 dependent repositories - 2.33 thousand downloads last month - 163 stars on GitHub - 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: almost 5 years ago - 1 dependent repositories - 21 downloads last month - 37 stars on GitHub - 1 maintainer
spap 1.0.4
This program can analyze symmetry and compare similarity of atomic structures.5 versions - Latest release: almost 3 years ago - 1 dependent repositories - 28 downloads last month - 24 stars on GitHub - 1 maintainer
Top 5.5% on pypi.org
49 versions - Latest release: 3 months ago - 4 dependent packages - 6 dependent repositories - 2.95 thousand downloads last month - 169 stars on GitHub - 1 maintainer
sisl 0.16.2 💰
Manipulation and post-processing of DFT output and creating tight-binding models for NEGF transport49 versions - Latest release: 3 months ago - 4 dependent packages - 6 dependent repositories - 2.95 thousand downloads last month - 169 stars on GitHub - 1 maintainer
ezga-lib 0.0.6
A modular multi-objective genetic algorithm framework for atomistic structure exploration6 versions - Latest release: 4 days ago - 557 downloads last month - 1 maintainer
asedftk 0.2.7
DFTK-based calculator for ASE15 versions - Latest release: over 4 years ago - 1 dependent repositories - 303 downloads last month - 2 stars on GitHub - 1 maintainer
mkits 0.90
multi-DFT codes assistant program.15 versions - Latest release: almost 2 years ago - 46 downloads last month - 5 stars on GitHub - 1 maintainer
tb2j 0.9.0
TB2J: First principle to Heisenberg exchange J using tight-binding Green function method117 versions - Latest release: over 1 year ago - 1 dependent repositories - 2.51 thousand downloads last month - 82 stars on GitHub - 1 maintainer
aqme 1.7.3
Automated Quantum Mechanical Environments23 versions - Latest release: 4 months ago - 1 dependent package - 1 dependent repositories - 189 downloads last month - 114 stars on GitHub - 1 maintainer
aton 0.8.8
The Advanced Text Operations for scieNtific python (ATON) provides powerful and comprehensive tex...126 versions - Latest release: 3 months ago - 632 downloads last month - 1 stars on GitHub - 1 maintainer
pyrovskite 1.0.0
Python package for 2D- and 3D-perovskites3 versions - Latest release: almost 2 years ago - 21 downloads last month - 1 maintainer
kplib 1.1.1
Library for generating highly-efficient generalized Monkhorst-Pack K-point grids to accelerate el...5 versions - Latest release: over 2 years ago - 1 dependent repositories - 19 downloads last month - 10 stars on gitlab.com - 2 maintainers
rescupy 0.1.1
RESCUPy is a Python interface for the Fortran-2008 version of RESCU.3 versions - Latest release: about 5 years ago - 1 dependent package - 1 dependent repositories - 4 downloads last month - 1 maintainer
litraj 0.1
LiTraj: Li-ion migration dataset1 version - Latest release: 4 months ago - 24 downloads last month - 16 stars on GitHub - 1 maintainer
qrotor 4.1.0
QRotor6 versions - Latest release: 3 months ago - 16 downloads last month - 1 stars on GitHub - 1 maintainer
vieworca 0.2.2
This program is designed to allow the user to inspect calculations from ORCA. This is to be used ...3 versions - Latest release: over 1 year ago - 15 downloads last month - 1 stars on GitHub - 1 maintainer
ipyvasp 1.0.5
A processing tool for VASP DFT input/output processing in Jupyter Notebook.62 versions - Latest release: 13 days ago - 1.13 thousand downloads last month - 2 stars on GitHub - 1 maintainer
dockonsurf 0.0.1
Code to systematically find the most stable geometry for molecules on surfaces1 version - Latest release: about 4 years ago - 1 dependent repositories - 13 downloads last month - 7 stars on gitlab.com - 1 maintainer
siestastepper 2.1.0
SIESTAstepper runs SIESTA step by step, designed for constrained calculations.14 versions - Latest release: almost 3 years ago - 83 downloads last month - 0 stars on GitHub - 1 maintainer
dftbplus-step 2025.3.7
A SEAMM plug-in for DFTB+, a fast quantum mechanical simulation code.42 versions - Latest release: 6 months ago - 1 dependent repositories - 321 downloads last month - 2 stars on GitHub - 1 maintainer
kelpie 0.6.2
A lean Python module for cluster-side management of VASP runs7 versions - Latest release: over 6 years ago - 1 dependent repositories - 65 downloads last month - 1 stars on gitlab.com - 1 maintainer
molcomplex 1.1.0
Molecular Complexity Calculations4 versions - Latest release: about 1 year ago - 27 downloads last month - 15 stars on GitHub - 1 maintainer
sagar 0.2.1
Structures of Alloys Generation And Recognition6 versions - Latest release: over 6 years ago - 1 dependent repositories - 901 downloads last month - 1 maintainer
rescupybs 0.1.1
Band structure plot and wavefunction export from rescuplus *.json and *.h5 file.15 versions - Latest release: over 2 years ago - 7 downloads last month - 0 stars on GitHub - 1 maintainer
siman 1.10.4
Manager for DFT calculations110 versions - Latest release: 17 days ago - 1 dependent repositories - 387 downloads last month - 18 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: over 2 years ago - 31 downloads last month - 0 stars on GitHub - 1 maintainer
pymatflow 0.1.1a4
An emulation assistant, input generation and manage for DFT programs1 version - Latest release: over 3 years ago - 1 dependent repositories - 10 downloads last month - 3 stars on gitlab.com - 1 maintainer
htdefects 0.3.0
A Python library for high-throughput defect calculations3 versions - Latest release: over 6 years ago - 1 dependent repositories - 21 downloads last month - 1 maintainer
var-mesh 1.0.2
Variational Mesh2 versions - Latest release: over 4 years ago - 1 dependent repositories - 19 downloads last month - 1 stars on gitlab.com - 1 maintainer
simpledft 3.0
A simple density functional theory code.6 versions - Latest release: 10 months ago - 1 dependent repositories - 25 downloads last month - 2 stars on gitlab.com - 1 maintainer
pymbxas 0.5.0
PyMBXAS is a package for setting up, manipulating, running and visualizing MBXAS calculations usi...5 versions - Latest release: 10 months ago - 11 downloads last month - 2 stars on gitlab.com - 1 maintainer
sshcustodian 0.2.6
A modification to the Custodian class in custodian (github.com/materialsproject/custodian) to all...9 versions - Latest release: over 9 years ago - 1 dependent repositories - 18 downloads last month - 0 stars on GitHub - 1 maintainer
fodlego 0.3.11
This package creates initial FODs for molecules with atoms up to the third row in th periodic table.3 versions - Latest release: 10 months ago - 71 downloads last month - 1 stars on GitHub - 1 maintainer
surfpack 1.0.0
Density Functional Theory for surfaces and interfaces2 versions - Latest release: 12 months ago - 12 downloads last month - 2 stars on GitHub - 1 maintainer
psi4-step 2025.3.9
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi437 versions - Latest release: 6 months ago - 1 dependent repositories - 285 downloads last month - 4 stars on GitHub - 1 maintainer
gpaw-data 1.0.1
Data package for PAW files and other data files for the GPAW DFT code.2 versions - Latest release: 7 months ago - 295 downloads last month - 1 maintainer
defectpl 0.1.5
A unified package for optical properties of point defects.6 versions - Latest release: 2 months ago - 40 downloads last month - 8 stars on GitHub - 1 maintainer
pyphotonics 0.2.0
The PyPhotonics python code is a post-processing code written entirely in python which takes as i...9 versions - Latest release: 9 months ago - 1 dependent repositories - 42 downloads last month - 21 stars on GitHub - 1 maintainer
thotpy 5.5.1
The Text enHancement & Optimization for scienTific research with Python, or just ThothPy, allows ...7 versions - Latest release: 8 months ago - 204 downloads last month - 4 stars on GitHub - 1 maintainer
teste-topologic 0.0.1 removed
...1 version - Latest release: over 2 years ago - 7 downloads last month - 22 stars on GitHub - 1 maintainer
Related Keywords
python
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VASP
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materials
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dft
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physics
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science
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density-functional-theory
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chemistry
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Density Functional Theory
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vasp
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siesta
3
tight-binding
3
Quantum ESPRESSO
3
materials-science
3
computational-chemistry
3
quantum
2
SEAMM
2
plug-in
2
flowchart
2
defects
2
Pyscf
2
workflows
2
computational-materials-science
2
pseudopotential
2
ab-initio
2
Materials Simulation
2
molssi
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condensed-matter
2
molssi-seamm
2
quantum chemistry
2
high-throughput
2
Phonopy
2
band
2
bandstructure
2
PAW
2
automation
2
simulation
2
Ab-initio
2
cheminformatics
2
electronic structure
2
machine-learning
2
materials-design
2
plot
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materials-informatics
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solid-state-physics
2
computational chemistry
2
MD
2
Molecular Dynamics
2
wannier90
2
atomic-simulation-environment
1
molecular-complexity
1
molecular-descriptors
1
retrosynthetic-analysis
1
synthesizability
1
crystal
1
material
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strucutre
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rescuplus
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wavefunction
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ORCA
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Jupyter
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Widgets
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IPython
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dft-calculations
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locpot
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vasprun
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Adsorption
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Molecules
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screening
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surface
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SIESTA
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molecular calculations
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molecular-calculations
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atomistic
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DFTB+
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DFTBplus
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dftb
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dftbplus
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supercomputer
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molecular complexity
1
complexity-score
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disconnections
1
phase_equilibria
1
SAFT
1
density_functional_theory
1
Psi4
1
CCSD
1
psi4
1
GPAW
1
density-functional theory
1
projector-augmented waves
1
optical properties
1
point defects
1
pymatgen
1
Material science
1
Photoluminescence
1
thot
1
thotpy
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thoth
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thothpy
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