pypi.org "density-functional-theory" keyword
View the packages on the pypi.org package registry that are tagged with the "density-functional-theory" keyword.
pyxdh 0.0.7
Document and code of python and PySCF approach XYG3 type of density functional realization6 versions - Latest release: about 1 year ago - 1 dependent repositories - 235 downloads last month - 57 stars on GitHub - 1 maintainer
aiida-fleur 2.0.0
AiiDA Plugin for running the FLEUR code and its input generator. Also includes high-level workcha...15 versions - Latest release: almost 2 years ago - 2 dependent packages - 1 dependent repositories - 901 downloads last month - 14 stars on GitHub - 1 maintainer
dfttools 0.1.0
Tools for parsing textual data from modern DFT (quantum chemistry) packages1 version - Latest release: about 3 years ago - 1 dependent repositories - 29 downloads last month - 4 stars on GitHub - 1 maintainer
apdft 2019.12.2
APDFT calculates quantumchemical results for many molecules at once.4 versions - Latest release: over 5 years ago - 183 downloads last month - 14 stars on GitHub - 1 maintainer
mat3ra-standata 2025.3.3.post0
Standard data for digital Materials R&D.20 versions - Latest release: about 2 months ago - 1.09 thousand downloads last month - 7 stars on GitHub - 1 maintainer
mat3ra-code 2025.4.15.post1
COre DEfinitions.24 versions - Latest release: 5 days ago - 1 dependent package - 1.65 thousand downloads last month - 7 stars on GitHub - 1 maintainer
Top 6.2% on pypi.org
16 versions - Latest release: 7 months ago - 3 dependent packages - 3 dependent repositories - 3.23 thousand downloads last month - 120 stars on GitHub - 1 maintainer
abipy 0.9.8
Python package to automate ABINIT calculations and analyze the results.16 versions - Latest release: 7 months ago - 3 dependent packages - 3 dependent repositories - 3.23 thousand downloads last month - 120 stars on GitHub - 1 maintainer
aarontools 1.1
Tools for measuring and manipulating molecular structures21 versions - Latest release: 3 months ago - 1 dependent repositories - 1.33 thousand downloads last month - 38 stars on GitHub - 1 maintainer
mat3ra-made 2025.4.15.post0
MAterials DEfinitions and/or MAterials DEsign library.77 versions - Latest release: 5 days ago - 1 dependent package - 2.43 thousand downloads last month - 6 stars on GitHub - 1 maintainer
feos 0.8.0
FeOs - A framework for equations of state and classical density functional theory.15 versions - Latest release: 3 months ago - 1 dependent repositories - 1.45 thousand downloads last month - 82 stars on GitHub - 1 maintainer
esse 2021.11.26
Exabyte Source of Schemas and Examples69 versions - Latest release: over 3 years ago - 1 dependent package - 3 dependent repositories - 1.74 thousand downloads last month - 6 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: 3 months ago - 307 downloads last month - 4 stars on GitHub - 1 maintainer
dfttoolbox 1.6.3
A toolbox to initialize or postpocess several DFT codes10 versions - Latest release: over 1 year ago - 1 dependent repositories - 280 downloads last month - 35 stars on GitHub - 1 maintainer
Top 5.5% on pypi.org
48 versions - Latest release: 10 days ago - 4 dependent packages - 6 dependent repositories - 6.67 thousand downloads last month - 169 stars on GitHub - 1 maintainer
sisl 0.16.0 💰
Manipulation and post-processing of DFT output and creating tight-binding models for NEGF transport48 versions - Latest release: 10 days ago - 4 dependent packages - 6 dependent repositories - 6.67 thousand downloads last month - 169 stars on GitHub - 1 maintainer
pypwdft 0.2.2
pypwdft4 versions - Latest release: 2 months ago - 116 downloads last month - 15 stars on GitHub - 1 maintainer
materials-learning-algorithms 1.3.0
Materials Learning Algorithms. A framework for machine learning materials properties from first-p...4 versions - Latest release: 5 months ago - 1 dependent repositories - 201 downloads last month - 81 stars on GitHub - 2 maintainers
mispr 0.0.4
mispr contains FireWorks workflows for Materials Science3 versions - Latest release: almost 2 years ago - 1 dependent repositories - 107 downloads last month - 26 stars on GitHub - 1 maintainer
aiida-kkr 2.3.1
AiiDA plugin for the JuKKR codes36 versions - Latest release: 5 months ago - 1 dependent repositories - 2 thousand downloads last month - 14 stars on GitHub - 1 maintainer
surfinpy 2.0.2
Surface Phase Diagram Plotting Tools5 versions - Latest release: about 3 years ago - 1 dependent repositories - 169 downloads last month - 52 stars on GitHub - 1 maintainer
grogupy 0.0.6
Python package calculating relativistic magnetic interactions for the generalised Heisenberg model.6 versions - Latest release: 10 days ago - 549 downloads last month - 0 stars on GitHub - 1 maintainer
Top 9.4% on pypi.org
65 versions - Latest release: almost 2 years ago - 4 dependent packages - 4 dependent repositories - 2.08 thousand downloads last month - 17 stars on GitHub - 3 maintainers
masci-tools 0.15.0
masci-tools is a collection of tools for materials science.65 versions - Latest release: almost 2 years ago - 4 dependent packages - 4 dependent repositories - 2.08 thousand downloads last month - 17 stars on GitHub - 3 maintainers
pydft 0.7.1
pydft13 versions - Latest release: 4 months ago - 323 downloads last month - 5 stars on GitHub - 1 maintainer
atomec 1.4.0
KS-DFT average-atom code5 versions - Latest release: over 1 year ago - 1 dependent repositories - 199 downloads last month - 17 stars on GitHub - 2 maintainers
cp2k-helper 0.0.5
A package to help accelerate working with cp2k4 versions - Latest release: over 2 years ago - 1 dependent repositories - 152 downloads last month - 0 stars on GitHub - 1 maintainer
qeview 1.0.6
Quantum Espresso Analysis and Visualization Tool5 versions - Latest release: about 2 months ago - 261 downloads last month - 2 stars on GitHub - 1 maintainer
ramannoodle 0.5.0
Calculate Raman spectra from first-principles calculations.7 versions - Latest release: 7 months ago - 215 downloads last month - 7 stars on GitHub - 1 maintainer
mess-jax 0.1.2
MESS: Modern Electronic Structure Simulations1 version - Latest release: 7 months ago - 43 downloads last month - 27 stars on GitHub - 1 maintainer
dqc 0.1.0
Differentiable Quantum Chemistry1 version - Latest release: almost 4 years ago - 1 dependent package - 143 downloads last month - 110 stars on GitHub - 2 maintainers
asedftk 0.2.7
DFTK-based calculator for ASE15 versions - Latest release: almost 4 years ago - 1 dependent repositories - 476 downloads last month - 2 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: over 4 years ago - 1 dependent repositories - 107 downloads last month - 37 stars on GitHub - 1 maintainer
castep-parse 0.2.3
Input file writers and output file parsers for the density functional theory code CASTEP.9 versions - Latest release: about 3 years ago - 252 downloads last month - 7 stars on GitHub - 1 maintainer
eminus 3.0.3
Pythonic electronic structure theory.20 versions - Latest release: about 1 month ago - 1 dependent repositories - 577 downloads last month - 4 stars on gitlab.com - 1 maintainer
express-py 2021.12.16
EXcellent PRoperty Extractor and Serializer.67 versions - Latest release: over 3 years ago - 1 dependent package - 1 dependent repositories - 740 downloads last month - 2 stars on GitHub - 1 maintainer
teste-topologic 0.0.1 removed
...1 version - Latest release: about 2 years ago - 7 downloads last month - 22 stars on GitHub - 1 maintainer
Related Keywords
dft
11
materials-science
10
electronic-structure
10
materials-informatics
10
python
9
materials
8
materials-design
7
machine-learning
7
physics
7
ab-initio
5
chemistry
5
DFT
5
science
5
materials-genome
5
band-structure
4
quantum-chemistry
4
digital-transformation
4
simulation-modeling
4
molecular-dynamics
3
magnetism
3
computational-chemistry
3
judft
3
high-throughput
3
forschungszentrum-juelich
3
computational-materials-science
3
all-electron
3
solid-state-physics
3
aiida
3
density-of-states
2
atomistic-simulations
2
abinit
2
computational
2
utility
2
solid-state
2
VASP
2
parsing
2
workflow
2
siesta
2
thermodynamic-properties
2
full-potential
2
condensed-matter-physics
2
vasp
2
wannier90
2
quantum-espresso
2
material science
2
spectrum
1
raman
1
warm-dense-matter
1
plasma-physics
1
phonons
1
molecular
1
dynamics
1
polarizability
1
graph-neural-networks
1
molecular-dynamics-analysis
1
molecular-dynamics-trajectories
1
phonopy
1
raman-cross-section
1
atomic-physics
1
molecular-orbitals
1
gaussian-type-orbitals
1
toolkit
1
visualization
1
fitting
1
plots
1
magnetic-materials
1
heisenberg-model
1
superconductivity
1
multiple-scattering
1
greens-functions
1
defects
1
coherent-potential-approximation
1
kkr
1
dft-calculations
1
pseudopotential
1
analysis
1
ASE
1
DFTK
1
ase
1
dftk
1
julia
1
simulation
1
machine
1
learning
1
synthesis
1
materials-discoveries
1
positive-unlabeled-learning
1
castep
1
education
1
Density-Functional-Theory
1
topology
1
topological
1
topological-materials
1
raman-spectra
1
raman-spectroscopy
1
raman-spectrum
1
spectroscopy
1
vasp-calculations
1
vasp-processing
1
vibrational-analysis
1