Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
conda-forge.org "density-functional-theory" keyword
ntpoly 2.7.1
A massively parallel library for computing the functions of sparse matrices.2 versions - Latest release: about 2 years ago - 2 dependent packages - 18 stars on GitHub
sirius 7.3.1
SIRIUS is a domain specific library for electronic structure calculations. It implements pseudopo...9 versions - Latest release: over 2 years ago - 1 dependent package - 90 stars on GitHub
abipy 0.9.2
AbiPy is a Python library to analyze the results produced by Abinit, an open-source program for t...5 versions - Latest release: over 2 years ago - 1 dependent package - 91 stars on GitHub
dftbplus-tools 20.2.1
DFTB+ general package for performing fast atomistic simulations6 versions - Latest release: over 3 years ago - 253 stars on GitHub
dftbplus-python 20.2.1
DFTB+ general package for performing fast atomistic simulations6 versions - Latest release: over 3 years ago - 253 stars on GitHub
dftbplus 20.2.1
DFTB+ general package for performing fast atomistic simulations6 versions - Latest release: over 3 years ago - 2 dependent packages - 252 stars on GitHub
surfinpy 2.0.2
Thermodynamic Phase Diagram Generator2 versions - Latest release: about 2 years ago - 40 stars on GitHub
pslibrary 1.0.0
This directory contains a collection of input files for the ld1.x atomic code which is distribute...1 version - Latest release: over 3 years ago - 1 dependent repositories - 56 stars on GitHub
sktools 0.1
Basic programs for generating Slater-Koster files for the DFTB-method1 version - Latest release: almost 2 years ago - 16 stars on GitHub
nwchem 7.0.2
NWChem is actively developed by a consortium of developers and maintained by the Environmental Mo...1 version - Latest release: over 1 year ago - 1 dependent package - 375 stars on GitHub
abinit-data 0.0.1
ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observabl...1 version - Latest release: almost 4 years ago - 182 stars on GitHub
abinit 9.6.2
ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observabl...6 versions - Latest release: almost 2 years ago - 1 dependent repositories - 181 stars on GitHub
mrchem 1.1.0
MultiResolution Chemistry4 versions - Latest release: over 1 year ago - 22 stars on GitHub
sisl 0.12.2 💰
sisl is a tool to manipulate density functional theory code input and/or output. It also implemen...11 versions - Latest release: about 2 years ago - 1 dependent package - 1 dependent repositories - 136 stars on GitHub
pumml 0.0.2
Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised pos...1 version - Latest release: over 2 years ago - 32 stars on GitHub
Related Keywords
tight-binding
5
physics
4
dftb
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quantum-mechanics
4
abinit
3
chemistry
3
atomistic-simulations
3
materials-informatics
2
materials-science
2
python
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solid-state-physics
2
electronic-structure-calculations
2
mbpt
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quantum-chemistry
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kohn-sham
2
fortran
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dfpt
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computational-chemistry
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ab-initio
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c-plus-plus
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parallel-computing
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centrality
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positive-unlabeled-learning
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materials-discoveries
1
materials-design
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machine-learning
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wannier90
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vasp
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transiesta
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tbtrans
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solid-state
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siesta
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negf
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gulp
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graphene
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geometry
1
dft
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condensed-matter
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bigdft
1
multiwavelets
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electronic-structure
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graph-algorithms
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high-performance-computing
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linear-algebra
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massively-parallel
1
matrix-functions
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matrix-library
1
sparse-matrices
1
sparse-matrix
1
cuda
1
full-potential
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gpu
1
lapw
1
mpi
1
planewave
1
pseudopotential
1
rocm
1
science
1
thermodynamic-properties
1
pseudopotentials
1
quantum-espresso
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slater-koster
1
hartree-fock
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molecular-simulation
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nwchem
1