pypi.org "dft-calculations" keyword
pyfock 0.2.6
A simplistic and efficient pure-python quantum chemistry library from Phys Whiz.26 versions - Latest release: about 7 hours ago - 958 downloads last month - 99 stars on GitHub - 1 maintainer
nanoworks 26.8.0
Nanoworks is a unified, high-level Python orchestrator for conducting DFT, MD and ML calculations4 versions - Latest release: 3 months ago - 39 downloads last month - 6 stars on GitHub - 1 maintainer
qeijo 0.1
Lightweight library to easily launch ab initio calculations with Quantum Espresso.1 version - Latest release: over 5 years ago - 1 dependent repositories - 23 downloads last month - 1 stars on GitHub - 1 maintainer
aarontools 1.1
Tools for measuring and manipulating molecular structures21 versions - Latest release: almost 2 years ago - 1 dependent repositories - 275 downloads last month - 63 stars on GitHub - 1 maintainer
quantui 0.11.1
An open-source frontend for DFT and post-HF quantum chemistry with PySCF10 versions - Latest release: 5 days ago - 322 downloads last month - 2 stars on GitHub - 1 maintainer
auto-qchem 1.3.16
auto-qchem26 versions - Latest release: about 1 year ago - 28 downloads last month - 133 stars on GitHub - 2 maintainers
ccinput 1.12.0
Computational Chemistry Input Generator46 versions - Latest release: 5 months ago - 1 dependent repositories - 1.03 thousand downloads last month - 52 stars on GitHub - 1 maintainer
orcacal 0.0.27
test25 versions - Latest release: almost 2 years ago - 11 downloads last month - 14 stars on GitHub - 1 maintainer
aimspy 0.2.2
Pure-Python in-memory interface to FHI-aims via ctypes, for seamless integration with DeepX/DeepH.5 versions - Latest release: about 1 month ago - 154 downloads last month - 6 stars on GitHub - 1 maintainer
moladspy 0.1.1
Manipulation of molecules adsorbed on a substrate.2 versions - Latest release: about 4 years ago - 13 downloads last month - 2 stars on GitHub - 1 maintainer
ipyvasp 1.2.1
A processing tool for VASP DFT input/output processing in Jupyter Notebook.79 versions - Latest release: 9 months ago - 707 downloads last month - 2 stars on GitHub - 1 maintainer
Related Keywords
dft
4
quantum chemistry
3
DFT
3
computational-chemistry
3
quantum-chemistry
3
python
3
hartree-fock
2
chemistry
2
machine-learning
2
density-functional-theory
2
quantum-chemistry-automation
2
orca-quantum-chemistry
2
quantum-espresso
1
FHI-aims
1
ab initio
1
ctypes
1
deeph
1
viola
1
atomistic-simulations
1
feature
1
cheminformatics
1
automation
1
theoretical-chemistry
1
orca
1
vasprun
1
computational
1
pyscf
1
open-source
1
molecule-visualization
1
molecular-modeling
1
jupyter-notebook
1
computational-chemists
1
apptainer
1
computational chemistry
1
frontend
1
voila
1
jupyter
1
PySCF
1
fhi-aims
1
deeph-pack
1
deeph-dock
1
materials science
1
deepx
1
utility
1
catalysis
1
compchem
1
gaussian
1
ir-spectra
1
psi4
1
quasi-harmonic-approximation
1
rrho
1
steric-parameters
1
sterimol-parameters
1
thermochemistry
1
vibrational-entropies
1
pure python
1
numba dft
1
density functional theory
1
manas sharma
1
bragitoff
1
pyfock
1
molecular integrals
1
cuda-support
1
electronic-structure
1
gaussian-basis-function
1
molecular-integrals
1
molecular-dynamics
1
Jupyter
1
Widgets
1
IPython
1
VASP
1
locpot
1
vasp
1