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
solid-dmft 3.2.1
solid_dmft: a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS softw...6 versions - Latest release: 7 months ago - 47 downloads last month - 24 stars on GitHub - 2 maintainers
vieworca 0.1.5
This program is designed to allow the user to inspect calculations from ORCA. This is to be used ...1 version - Latest release: 1 day ago - 122 downloads last month - 0 stars on GitHub - 2 maintainers
Top 5.5% on pypi.org
39 versions - Latest release: 6 months ago - 2 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 - 2 dependent packages - 6 dependent repositories - 838 downloads last month - 169 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 - 2 maintainers
bandplot 0.1.6
Band structure, DOS or phonon band structure plot from vaspkit or phonopy result.22 versions - Latest release: 11 months ago - 31 downloads last month - 0 stars on GitHub - 1 maintainer
htdefects 0.3.0
A Python library for high-throughput defect calculations3 versions - Latest release: almost 5 years ago - 1 dependent repositories - 20 downloads last month - 2 maintainers
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
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
pyrovskite 1.0.0
Python package for 2D- and 3D-perovskites3 versions - Latest release: 7 months ago - 26 downloads last month - 2 maintainers
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 - 2 maintainers
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 - 2 maintainers
dftbplus-step 2024.4.24
A SEAMM plug-in for DFTB+, a fast quantum mechanical simulation code.34 versions - Latest release: 8 days ago - 1 dependent repositories - 368 downloads last month - 1 stars on GitHub - 1 maintainer
aqme 1.5.2
Automated Quantum Mechanical Environments17 versions - Latest release: 6 months ago - 1 dependent repositories - 237 downloads last month - 89 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 - 3 maintainers
dockonsurf 0.0.1
Code to systematically find the most stable geometry for molecules on surfaces1 version - Latest release: over 2 years ago - 1 dependent repositories - 19 downloads last month - 6 stars on GitLab.com - 2 maintainers
kelpie 0.6.2
A lean Python module for cluster-side management of VASP runs7 versions - Latest release: almost 5 years ago - 1 dependent repositories - 55 downloads last month - 1 stars on GitLab.com - 2 maintainers
psi4-step 2024.3.17
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi428 versions - Latest release: about 2 months ago - 1 dependent repositories - 164 downloads last month - 3 stars on GitHub - 2 maintainers
asedftk 0.2.7
DFTK-based calculator for ASE15 versions - Latest release: almost 3 years ago - 1 dependent repositories - 25 downloads last month - 2 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 - 308 downloads last month - 2 maintainers
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 - 16 downloads last month - 0 stars on GitHub - 2 maintainers
rescupybs 0.1.1
Band structure plot and wavefunction export from rescuplus *.json and *.h5 file.15 versions - Latest release: about 1 year ago - 20 downloads last month - 0 stars on GitHub - 2 maintainers
eminus 2.7.1
A pythonic plane wave density functional theory (DFT) code.16 versions - Latest release: 3 months ago - 1 dependent repositories - 25 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 - 16 downloads last month - 21 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: 9 months ago - 1 dependent repositories - 38 downloads last month - 15 stars on GitHub - 2 maintainers
mkits 0.90
multi-DFT codes assistant program.15 versions - Latest release: 6 months ago - 77 downloads last month - 5 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 - 2 maintainers
var-mesh 1.0.2
Variational Mesh2 versions - Latest release: about 3 years ago - 1 dependent repositories - 17 downloads last month - 1 stars on GitLab.com - 2 maintainers
siman 1.7.0
Manager for DFT calculations81 versions - Latest release: about 1 month ago - 1 dependent repositories - 333 downloads last month - 15 stars on GitHub - 1 maintainer
pymatflow 0.1.1a4
An emulation assistant, input generation and manage for DFT programs1 version - Latest release: about 2 years ago - 1 dependent repositories - 104 downloads last month - 3 stars on GitLab.com - 2 maintainers
teste-topologic 0.0.1 removed
...1 version - Latest release: about 1 year ago - 7 downloads last month - 22 stars on GitHub - 2 maintainers
Related Keywords
python
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VASP
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chemistry
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dft
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density-functional-theory
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computational-chemistry
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SEAMM
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tight-binding
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ASE
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wien2k
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RESCU
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thermodynamics
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equations_of_state
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phase_equilibria
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