pypi.org "dft-calculations" keyword
View the packages on the pypi.org package registry that are tagged with the "dft-calculations" keyword.
aarontools 1.1
Tools for measuring and manipulating molecular structures21 versions - Latest release: 7 months ago - 1 dependent repositories - 432 downloads last month - 38 stars on GitHub - 1 maintainer
qeijo 0.1
Lightweight library to easily launch ab initio calculations with Quantum Espresso.1 version - Latest release: about 4 years ago - 1 dependent repositories - 6 downloads last month - 1 stars on GitHub - 1 maintainer
auto-qchem 1.3.16
auto-qchem26 versions - Latest release: 5 days ago - 87 downloads last month - 105 stars on GitHub - 2 maintainers
ipyvasp 1.0.5
A processing tool for VASP DFT input/output processing in Jupyter Notebook.62 versions - Latest release: 14 days ago - 1.13 thousand downloads last month - 2 stars on GitHub - 1 maintainer
moladspy 0.1.1
Manipulation of molecules adsorbed on a substrate.2 versions - Latest release: almost 3 years ago - 9 downloads last month - 3 stars on GitHub - 1 maintainer
orcacal 0.0.27
test25 versions - Latest release: 10 months ago - 117 downloads last month - 6 stars on GitHub - 1 maintainer
ccinput 1.11.1
Computational Chemistry Input Generator42 versions - Latest release: 10 months ago - 1 dependent repositories - 248 downloads last month - 39 stars on GitHub - 1 maintainer
Related Keywords
python
3
computational-chemistry
2
dft
2
quantum-chemistry-automation
2
orca-quantum-chemistry
2
quantum-espresso
1
automation
1
cheminformatics
1
feature
1
machine-learning
1
Jupyter
1
Widgets
1
IPython
1
VASP
1
DFT
1
locpot
1
vasp
1
vasprun
1
atomistic-simulations
1
orca
1
theoretical-chemistry
1
vibrational-entropies
1
thermochemistry
1
sterimol-parameters
1
steric-parameters
1
rrho
1
quasi-harmonic-approximation
1
quantum-chemistry
1
psi4
1
ir-spectra
1
gaussian
1
density-functional-theory
1
compchem
1
catalysis
1
utility
1
chemistry
1
computational
1