Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
pypi.org "dft-calculations" keyword
auto-qchem 1.3.10
auto-qchem20 versions - Latest release: about 1 month ago - 66 downloads last month - 77 stars on GitHub - 1 maintainer
ccinput 1.10.3
Computational Chemistry Input Generator39 versions - Latest release: 5 months ago - 1 dependent repositories - 189 downloads last month - 39 stars on GitHub - 1 maintainer
ipyvasp 0.7.8
A processing tool for VASP DFT input/output processing in Jupyter Notebook.18 versions - Latest release: 9 months ago - 128 downloads last month - 1 stars on GitHub - 1 maintainer
aarontools 1.0b19
Tools for measuring and manipulating molecular structures19 versions - Latest release: about 1 year ago - 1 dependent repositories - 262 downloads last month - 36 stars on GitHub - 1 maintainer
qeijo 0.1
Lightweight library to easily launch ab initio calculations with Quantum Espresso.1 version - Latest release: almost 3 years ago - 1 dependent repositories - 7 downloads last month - 1 stars on GitHub - 1 maintainer
moladspy 0.1.1
Manipulation of molecules adsorbed on a substrate.2 versions - Latest release: over 1 year ago - 11 downloads last month - 2 stars on GitHub - 1 maintainer
Related Keywords
python
3
computational-chemistry
2
quantum-chemistry-automation
2
dft
2
catalysis
1
compchem
1
density-functional-theory
1
gaussian
1
ir-spectra
1
orca-quantum-chemistry
1
psi4
1
quantum-chemistry
1
quasi-harmonic-approximation
1
rrho
1
steric-parameters
1
sterimol-parameters
1
thermochemistry
1
vibrational-entropies
1
quantum-espresso
1
atomistic-simulations
1
utility
1
chemistry
1
computational
1
vasprun
1
vasp
1
locpot
1
DFT
1
VASP
1
IPython
1
Widgets
1
Jupyter
1
machine-learning
1
feature
1
cheminformatics
1
automation
1